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"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26?,27?,28?,29+,30?,31-,32+,34?,35?,36?,37?,38?,39+,40+,41?,42?,43?/m1/s1", "iupacName": "['2-[(4R,5S,6S,7R,9R,10R,16R)-6-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-dimethylamino-3-hydroxy-6-methyloxan-2-yl]oxy-10-(5-dimethylamino-6-methyloxan-2-yl)oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde', '2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-dimethylamino-3-hydroxy-6-methyloxan-2-yl]oxy-10-(5-dimethylamino-6-methyloxan-2-yl)oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde']", "pubchem": "6419898", "smiles": "CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C", "inchikey": "ACTOXUHEUCPTEW-JMRHEKERSA-N", "seeAlso": "compound:6419898", "altLabel": "spiramycine (i+ii+iii)", "inScheme": "conceptscheme:chemische_stof", "notation": "spirmcne", "prefLabel": "spiramycine (I+II+III)" }, { "id": "concept:ACTOXUHEUCPTEW-KWBWCIJSSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "13430-00-7", "13441-34-4", "1403-57-2", "1405-25-0", "24916-50-5", "2517-38-6", "50762-61-3", "67262-35-5" ], "formula": "C43H74N2O14", "inchi": "InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26+,27-,28+,29+,30+,31-,32+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-/m1/s1", "iupacName": "2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-dimethylamino-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6S)-5-dimethylamino-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde", "pubchem": "6440717", "smiles": "CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C", "inchikey": "ACTOXUHEUCPTEW-KWBWCIJSSA-N", "seeAlso": "compound:6440717", "altLabel": "spiramycine I", "inScheme": "conceptscheme:chemische_stof", "notation": "spirmcI", "prefLabel": "spiramycine i" }, { "id": "concept:ACTRVOBWPAIOHC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "2418-14-6", "304-55-2" ], "formula": "C4H6O4S2", "inchi": "InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)", "iupacName": "2,3-bis-sulfanylbutanedioic acid", "pubchem": "9354", "smiles": "C(C(C(=O)O)S)(C(=O)O)S", "inchikey": "ACTRVOBWPAIOHC-UHFFFAOYSA-N", "seeAlso": "compound:9354", "inScheme": "conceptscheme:chemische_stof", "notation": "succmr", "prefLabel": "succimer" }, { "id": "concept:ACWBQPMHZXGDFX-QFIPXVFZSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "137862-53-4", "formula": "C24H29N5O3", "inchi": "InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1", "iupacName": "(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid", "pubchem": "60846", "smiles": "CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O", "inchikey": "ACWBQPMHZXGDFX-QFIPXVFZSA-N", "seeAlso": "compound:60846", "inScheme": "conceptscheme:chemische_stof", "notation": "valstan", "prefLabel": "valsartan" }, { "id": "concept:ADAKRBAJFHTIEW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "104-12-1", "formula": "C7H4ClNO", "inchi": "InChI=1S/C7H4ClNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H", "iupacName": "1-Chloro-4-isocyanatobenzene", "pubchem": "7693", "smiles": "C1=CC(=CC=C1N=C=O)Cl", "inchikey": "ADAKRBAJFHTIEW-UHFFFAOYSA-N", "seeAlso": "compound:7693", "inScheme": "conceptscheme:chemische_stof", "notation": "pClFyiCN", "prefLabel": "p-chloorfenylisocyanaat" }, { "id": "concept:ADFXKUOMJKEIND-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2387-23-7", "formula": "C13H24N2O", "inchi": "InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16)", "iupacName": "1,3-Dicyclohexylurea", "pubchem": "4277", "smiles": "C1CCC(CC1)NC(=O)NC2CCCCC2", "inchikey": "ADFXKUOMJKEIND-UHFFFAOYSA-N", "seeAlso": "compound:4277", "inScheme": "conceptscheme:chemische_stof", "notation": "13DccC6yurum", "prefLabel": "1,3-dicyclohexylureum" }, { "id": "concept:ADIMAYPTOBDMTL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "35295-88-6", "604-75-1", "61036-43-9" ], "formula": "C15H11ClN2O2", "inchi": "InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)", "iupacName": "7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one", "pubchem": "4616", "smiles": "C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O", "inchikey": "ADIMAYPTOBDMTL-UHFFFAOYSA-N", "seeAlso": "compound:4616", "inScheme": "conceptscheme:chemische_stof", "notation": "oxzpm", "prefLabel": "oxazepam" }, { "id": "concept:ADPGKKZKGXANON-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10213-79-3", "12001-15-9", "1344-09-8" ], "formula": "H10Na2O8Si", "inchi": "InChI=1S/2Na.O3Si.5H2O/c;;1-4(2)3;;;;;/h;;;5*1H2/q2*+1;-2;;;;;", "iupacName": "disodium dioxido-oxosilane pentahydrate", "pubchem": "61495", "smiles": "O.O.O.O.O.[O-][Si](=O)[O-].[Na+].[Na+]", "inchikey": "ADPGKKZKGXANON-UHFFFAOYSA-N", "seeAlso": "compound:61495", "inScheme": "conceptscheme:chemische_stof", "notation": "NaSiO2", "prefLabel": "natriumsilicaat" }, { "id": "concept:AEHJMNVBLRLZKK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "179101-81-6", "formula": "C18H14Cl4F3NO3", "inchi": "InChI=1S/C18H14Cl4F3NO3/c19-13-8-12(27-7-4-15(21)22)9-14(20)17(13)29-6-1-5-28-16-3-2-11(10-26-16)18(23,24)25/h2-4,8-10H,1,5-7H2", "iupacName": "2-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-5-(trifluoromethyl)pyridine", "pubchem": "11488729", "smiles": "C1=CC(=NC=C1C(F)(F)F)OCCCOC2=C(C=C(C=C2Cl)OCC=C(Cl)Cl)Cl", "inchikey": "AEHJMNVBLRLZKK-UHFFFAOYSA-N", "seeAlso": "compound:11488729", "inScheme": "conceptscheme:chemische_stof", "notation": "pyrdll", "prefLabel": "pyridalyl" }, { "id": "concept:AEMFNILZOJDQLW-QAGGRKNESA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "104534-78-3", "117598-81-9", "63-05-8" ], "formula": "C19H26O2", "inchi": "InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1", "iupacName": "(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione", "pubchem": "6128", "smiles": "CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C", "inchikey": "AEMFNILZOJDQLW-QAGGRKNESA-N", "seeAlso": "compound:6128", "inScheme": "conceptscheme:chemische_stof", "notation": "andtdn", "prefLabel": "androsteendion" }, { "id": "concept:AERGGMDNGDDGPI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "20071-09-4", "formula": "C16H16", "inchi": "InChI=1S/C16H16/c1-3-7-13(8-4-1)15-11-12-16(15)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2", "iupacName": "(2-Phenylcyclobutyl)benzene", "pubchem": "140640", "smiles": "C1CC(C1C2=CC=CC=C2)C3=CC=CC=C3", "inchikey": "AERGGMDNGDDGPI-UHFFFAOYSA-N", "seeAlso": "compound:140640", "inScheme": "conceptscheme:chemische_stof", "notation": "t12DFyccC4a", "prefLabel": "trans-1,2-difenylcyclobutaan" }, { "id": "concept:AEXMKKGTQYQZCS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "562-49-2", "formula": "C7H16", "inchi": "InChI=1S/C7H16/c1-5-7(3,4)6-2/h5-6H2,1-4H3", "iupacName": "3,3-Dimethylpentane", "pubchem": "11229", "smiles": "CCC(C)(C)CC", "inchikey": "AEXMKKGTQYQZCS-UHFFFAOYSA-N", "seeAlso": "compound:11229", "inScheme": "conceptscheme:chemische_stof", "notation": "33DC1yC5a", "prefLabel": "3,3-dimethylpentaan" }, { "id": "concept:AFABGHUZZDYHJO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "107-83-5", "73513-42-5" ], "formula": "C6H14", "inchi": "InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3", "iupacName": "2-Methylpentane", "pubchem": "7892", "smiles": "CCCC(C)C", "inchikey": "AFABGHUZZDYHJO-UHFFFAOYSA-N", "seeAlso": "compound:7892", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1yC5a", "prefLabel": "2-methylpentaan" }, { "id": "concept:AFBPFSWMIHJQDM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "100-61-8", "formula": "C7H9N", "inchi": "InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3", "iupacName": "N-Methylaniline", "pubchem": "7515", "smiles": "CNC1=CC=CC=C1", "inchikey": "AFBPFSWMIHJQDM-UHFFFAOYSA-N", "seeAlso": "compound:7515", "inScheme": "conceptscheme:chemische_stof", "notation": "C1yAn", "prefLabel": "methylaniline" }, { "id": "concept:AFCAKJKUYFLYFK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1461-25-2", "formula": "C16H36Sn", "inchi": "InChI=1S/4C4H9.Sn/c4*1-3-4-2;/h4*1,3-4H2,2H3;", "iupacName": "Tetrabutylstannane", "pubchem": "15098", "smiles": "CCCC[Sn](CCCC)(CCCC)CCCC", "inchikey": "AFCAKJKUYFLYFK-UHFFFAOYSA-N", "seeAlso": "compound:15098", "altLabel": "tetrabutyltin (tebt)", "closeMatch": [ "wise:CAS_1461-25-2", "concept:AFCAKJKUYFLYFK-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_1461-25-2", "concept:AFCAKJKUYFLYFK-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_1461-25-2", "concept:AFCAKJKUYFLYFK-UHFFFAOYSA-N" ], "notation": "T4C4ySn", "prefLabel": "tetrabutyltin", "semanticRelation": [ "wise:CAS_1461-25-2", "concept:AFCAKJKUYFLYFK-UHFFFAOYSA-N" ] }, { "id": "concept:AFCCDDWKHLHPDF-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "137-42-8", "144-54-7", "6734-80-1" ], "formula": "C2H4NNaS2", "inchi": "InChI=1S/C2H5NS2.Na/c1-3-2(4)5;/h1H3,(H2,3,4,5);/q;+1/p-1", "iupacName": "sodium methylaminomethanedithioate", "pubchem": "8727", "smiles": "CN=C(S)[S-].[Na+]", "inchikey": "AFCCDDWKHLHPDF-UHFFFAOYSA-M", "seeAlso": "compound:8727", "inScheme": "conceptscheme:chemische_stof", "notation": "metNa", "prefLabel": "metham-natrium" }, { "id": "concept:AFDRCEOKCOUICI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "919005-14-4", "formula": "C7H2F12O4", "inchi": "InChI=1S/C7H2F12O4/c8-1(3(9,10)2(20)21)22-5(13,14)4(11,12)6(15,16)23-7(17,18)19/h1H,(H,20,21)", "iupacName": "2,2,3-trifluoro-3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]propanoic acid", "pubchem": "52915299", "smiles": "C(C(C(=O)O)(F)F)(OC(C(C(OC(F)(F)F)(F)F)(F)F)(F)F)F", "inchikey": "AFDRCEOKCOUICI-UHFFFAOYSA-N", "seeAlso": "compound:52915299", "inScheme": "conceptscheme:chemische_stof", "notation": "ADONA", "prefLabel": "4,8-dioxa-3H-perfluornonaanzuur" }, { "id": "concept:AFFLGGQVNFXPEV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "105054-87-3", "108778-38-7", "25189-70-2", "68037-01-4", "872-05-9" ], "formula": "C10H20", "inchi": "InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h3H,1,4-10H2,2H3", "iupacName": "Dec-1-ene", "pubchem": "13381", "smiles": "CCCCCCCCC=C", "inchikey": "AFFLGGQVNFXPEV-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2 'Olefinische koolwaterstoffen (behalve 1,3-butadieen)'", "seeAlso": "compound:13381", "inScheme": "conceptscheme:chemische_stof", "notation": "1C10e", "prefLabel": "1-deceen" }, { "id": "concept:AFIIBUOYKYSPKB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "4658-28-0", "formula": "C7H11N7S", "inchi": "InChI=1S/C7H11N7S/c1-4(2)9-5-10-6(13-14-8)12-7(11-5)15-3/h4H,1-3H3,(H,9,10,11,12)", "iupacName": "4-azido-6-methylsulfanyl-N-propan-2-yl-1,3,5-triazin-2-amine", "pubchem": "3032472", "smiles": "CC(C)NC1=NC(=NC(=N1)SC)N=[N+]=[N-]", "inchikey": "AFIIBUOYKYSPKB-UHFFFAOYSA-N", "seeAlso": "compound:3032472", "inScheme": "conceptscheme:chemische_stof", "notation": "azptn", "prefLabel": "aziprotryn" }, { "id": "concept:AFOVBPMGZPJPKX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "85-07-4", "formula": "C13H13NO", "inchi": "InChI=1S/C13H13NO/c1-9-6-7-10-4-2-3-5-11(10)12(9)8-13(14)15/h2-7H,8H2,1H3,(H2,14,15)", "iupacName": "2-(2-methylnaphthalen-1-yl)acetamide", "pubchem": "66550", "smiles": "CC1=C(C2=CC=CC=C2C=C1)CC(=O)N", "inchikey": "AFOVBPMGZPJPKX-UHFFFAOYSA-N", "seeAlso": "compound:66550", "inScheme": "conceptscheme:chemische_stof", "notation": "C1yntacAd", "prefLabel": "methylnaftylaceetamide" }, { "id": "concept:AFTSHZRGGNMLHC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "812-04-4", "formula": "C2HCl2F3", "inchi": "InChI=1S/C2HCl2F3/c3-2(4,7)1(5)6/h1H", "iupacName": "1,1-Dichloro-1,2,2-trifluoroethane", "pubchem": "13132", "smiles": "C(C(F)(Cl)Cl)(F)F", "inchikey": "AFTSHZRGGNMLHC-UHFFFAOYSA-N", "seeAlso": "compound:13132", "inScheme": "conceptscheme:chemische_stof", "notation": "HCFK123b", "prefLabel": "1,1-dichloor-1,2,2-trifluorethaan" }, { "id": "concept:AFWOYEYXUDHGHF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "678-41-1", "formula": "C20H9F34O4P", "inchi": "InChI=1S/C20H9F34O4P/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-57-59(55,56)58-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2,(H,55,56)", "iupacName": "Bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) hydrogen phosphate", "pubchem": "3022253", "smiles": "C(COP(=O)(O)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F", "inchikey": "AFWOYEYXUDHGHF-UHFFFAOYSA-N", "seeAlso": "compound:3022253", "altLabel": [ "8:2 fluortelomeerfosfaat diester", "bisperfluordecylwaterstoffosfaat (8:2 diPAP)", "bisperfluordecylwaterstoffosfaat (8:2 dipap)" ], "inScheme": "conceptscheme:chemische_stof", "notation": [ "8:2 diPAP", "bisPFC10yPO4" ], "prefLabel": "8:2 fluortelomeerfosfaat diester (8:2 dipap)" }, { "id": "concept:AFYPFACVUDMOHA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "185009-43-2", "75-72-9" ], "formula": "CClF3", "inchi": "InChI=1S/CClF3/c2-1(3,4)5", "iupacName": "chloro-trifluoromethane", "pubchem": "6392", "smiles": "C(F)(F)(F)Cl", "inchikey": "AFYPFACVUDMOHA-UHFFFAOYSA-N", "seeAlso": "compound:6392", "inScheme": "conceptscheme:chemische_stof", "notation": "CFK13", "prefLabel": "chloortrifluormethaan" }, { "id": "concept:AFZSMODLJJCVPP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "109767-80-8", "120-78-5" ], "formula": "C14H8N2S4", "inchi": "InChI=1S/C14H8N2S4/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h1-8H", "iupacName": "2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole", "pubchem": "8447", "smiles": "C1=CC=C2C(=C1)N=C(S2)SSC3=NC4=CC=CC=C4S3", "inchikey": "AFZSMODLJJCVPP-UHFFFAOYSA-N", "seeAlso": "compound:8447", "inScheme": "conceptscheme:chemische_stof", "notation": "22DbztazDS", "prefLabel": "2,2-dibenzothiazyldisulfide" }, { "id": "concept:AFZZYIJIWUTJFO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "141-93-5", "68584-01-0" ], "formula": "C10H14", "inchi": "InChI=1S/C10H14/c1-3-9-6-5-7-10(4-2)8-9/h5-8H,3-4H2,1-2H3", "iupacName": "1,3-Diethylbenzene", "pubchem": "8864", "smiles": "CCC1=CC(=CC=C1)CC", "inchikey": "AFZZYIJIWUTJFO-UHFFFAOYSA-N", "seeAlso": "compound:8864", "inScheme": "conceptscheme:chemische_stof", "notation": "13DC2yBen", "prefLabel": "1,3-diethylbenzeen" }, { "id": "concept:AGIMOOYNBDLMJV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "377-73-1", "formula": "C4HF7O3", "inchi": "InChI=1S/C4HF7O3/c5-2(6,1(12)13)3(7,8)14-4(9,10)11/h(H,12,13)", "iupacName": "2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propanoic acid", "pubchem": "120228", "smiles": "C(=O)(C(C(OC(F)(F)F)(F)F)(F)F)O", "inchikey": "AGIMOOYNBDLMJV-UHFFFAOYSA-N", "seeAlso": "compound:120228", "inScheme": "conceptscheme:chemische_stof", "notation": "PFMOPrA", "prefLabel": "perfluor-3-methoxypropaanzuur" }, { "id": "concept:AGKSTYPVMZODRV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "86598-92-7", "formula": "C17H13Cl3N4S", "inchi": "InChI=1S/C17H13Cl3N4S/c18-13-3-1-12(2-4-13)9-25-17(8-24-11-21-10-22-24)23-16-6-5-14(19)7-15(16)20/h1-7,10-11H,8-9H2", "iupacName": "1-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanimine", "pubchem": "93483", "smiles": "C1=CC(=CC=C1CSC(=NC2=C(C=C(C=C2)Cl)Cl)CN3C=NC=N3)Cl", "inchikey": "AGKSTYPVMZODRV-UHFFFAOYSA-N", "seeAlso": "compound:93483", "inScheme": "conceptscheme:chemische_stof", "notation": "imbcnzl", "prefLabel": "imibenconazool" }, { "id": "concept:AGOYDEPGAOXOCK-KCBOHYOISA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "116836-41-0", "81103-11-9" ], "formula": "C38H69NO13", "inchi": "InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1", "iupacName": "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione", "pubchem": "84029", "smiles": "CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O", "inchikey": "AGOYDEPGAOXOCK-KCBOHYOISA-N", "seeAlso": "compound:84029", "closeMatch": [ "wise:CAS_81103-11-9", "concept:AGOYDEPGAOXOCK-KCBOHYOISA-N" ], "exactMatch": [ "wise:CAS_81103-11-9", "concept:AGOYDEPGAOXOCK-KCBOHYOISA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_81103-11-9", "concept:AGOYDEPGAOXOCK-KCBOHYOISA-N" ], "notation": "clartmcne", "prefLabel": "claritromycine", "semanticRelation": [ "wise:CAS_81103-11-9", "concept:AGOYDEPGAOXOCK-KCBOHYOISA-N" ] }, { "id": "concept:AGUIVNYEYSCPNI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "479-45-8", "formula": "C7H5N5O8", "inchi": "InChI=1S/C7H5N5O8/c1-8(12(19)20)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3H,1H3", "iupacName": "N-methyl-N-(2,4,6-trinitrophenyl)nitramide", "pubchem": "10178", "smiles": "CN(C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", "inchikey": "AGUIVNYEYSCPNI-UHFFFAOYSA-N", "seeAlso": "compound:10178", "altLabel": "tetryl (CE)", "inScheme": "conceptscheme:chemische_stof", "notation": "tetl", "prefLabel": "tetryl (ce)" }, { "id": "concept:AHANXAKGNAKFSK-IUQGRGSQSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2091-27-2", "formula": "C20H34O2", "inchi": "InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/b4-3+,7-6+,10-9+", "iupacName": "['(11E,14E,17E)-icosa-11,14,17-trienoic acid', 'icosa-11,14,17-trienoic acid']", "pubchem": "5282827", "smiles": "CCC=CCC=CCC=CCCCCCCCCCC(=O)O", "inchikey": "AHANXAKGNAKFSK-IUQGRGSQSA-N", "seeAlso": "compound:5282827", "inScheme": "conceptscheme:chemische_stof", "notation": "c111417C20aT", "prefLabel": "cis-11,14,17-eicosatrieenzuur" }, { "id": "concept:AHJKRLASYNVKDZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "72-54-8", "formula": "C14H10Cl4", "inchi": "InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H", "iupacName": "1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene", "pubchem": "6294", "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl", "inchikey": "AHJKRLASYNVKDZ-UHFFFAOYSA-N", "seeAlso": "compound:6294", "altLabel": [ "4,4'-dichloordifenyldichloorethaan", "pp'dichloordifenyldichloorethaan" ], "closeMatch": [ "wise:CAS_72-54-8", "concept:AHJKRLASYNVKDZ-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_72-54-8", "concept:AHJKRLASYNVKDZ-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_72-54-8", "concept:AHJKRLASYNVKDZ-UHFFFAOYSA-N" ], "notation": "44DDD", "prefLabel": "p,p’-ddd", "semanticRelation": [ "wise:CAS_72-54-8", "concept:AHJKRLASYNVKDZ-UHFFFAOYSA-N" ] }, { "id": "concept:AHOUBRCZNHFOSL-YOEHRIQHSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "110429-35-1", "61869-08-7", "63952-24-9" ], "formula": "C19H20FNO3", "inchi": "InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1", "iupacName": "(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine", "pubchem": "43815", "smiles": "C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4", "inchikey": "AHOUBRCZNHFOSL-YOEHRIQHSA-N", "seeAlso": "compound:43815", "inScheme": "conceptscheme:chemische_stof", "notation": "paroetne", "prefLabel": "paroxetine" }, { "id": "concept:AHTPATJNIAFOLR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "79277-27-3", "formula": "C12H13N5O6S2", "inchi": "InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)", "iupacName": "methyl 3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylate", "pubchem": "73674", "smiles": "CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(SC=C2)C(=O)OC", "inchikey": "AHTPATJNIAFOLR-UHFFFAOYSA-N", "seeAlso": "compound:73674", "inScheme": "conceptscheme:chemische_stof", "notation": "thifsfrnC1y", "prefLabel": "thifensulfuron-methyl" }, { "id": "concept:AHUWMUAVZFJTOC-HNQUOIGGSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3737-00-6", "formula": "C3H4BrCl", "inchi": "InChI=1S/C3H4BrCl/c4-2-1-3-5/h1,3H,2H2/b3-1+", "iupacName": "(E)-3-bromo-1-chloroprop-1-ene", "pubchem": "6433386", "smiles": "C(C=CCl)Br", "inchikey": "AHUWMUAVZFJTOC-HNQUOIGGSA-N", "seeAlso": "compound:6433386", "inScheme": "conceptscheme:chemische_stof", "notation": "3Br1ClC3e", "prefLabel": "3-broom-1-chloorpropeen" }, { "id": "concept:AIGRXSNSLVJMEA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "2104-64-5", "65580-79-2", "65580-80-5" ], "formula": "C14H14NO4PS", "inchi": "InChI=1S/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3", "iupacName": "ethoxy-(4-nitrophenoxy)-phenyl-sulfanylidenephosphorane", "pubchem": "16421", "smiles": "CCOP(=S)(C1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]", "inchikey": "AIGRXSNSLVJMEA-UHFFFAOYSA-N", "seeAlso": "compound:16421", "inScheme": "conceptscheme:chemische_stof", "notation": "EPN", "prefLabel": "ethyl-p-nitrofenylthiobenzeenfosfonaat" }, { "id": "concept:AIKKULXCBHRFOS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2540-82-1", "formula": "C6H12NO4PS2", "inchi": "InChI=1S/C6H12NO4PS2/c1-7(5-8)6(9)4-14-12(13,10-2)11-3/h5H,4H2,1-3H3", "iupacName": "2-dimethoxyphosphinothioylsulfanyl-N-formyl-N-methylacetamide", "pubchem": "17345", "smiles": "CN(C=O)C(=O)CSP(=S)(OC)OC", "inchikey": "AIKKULXCBHRFOS-UHFFFAOYSA-N", "seeAlso": "compound:17345", "inScheme": "conceptscheme:chemische_stof", "notation": "formton", "prefLabel": "formothion" }, { "id": "concept:AJAKLDUGVSKVDG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "645-72-7", "formula": "C20H42O", "inchi": "InChI=1S/C20H42O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h17-21H,6-16H2,1-5H3", "iupacName": "3,7,11,15-Tetramethylhexadecan-1-ol", "pubchem": "102459", "smiles": "CC(C)CCCC(C)CCCC(C)CCCC(C)CCO", "inchikey": "AJAKLDUGVSKVDG-UHFFFAOYSA-N", "seeAlso": "compound:102459", "inScheme": "conceptscheme:chemische_stof", "notation": "371115T4C1y1", "prefLabel": "3,7,11,15-tetramethyl-1hexadecanol" }, { "id": "concept:AJDIZQLSFPQPEY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "39349-94-5", "56996-61-3", "57762-34-2", "59948-56-0", "76-13-1" ], "formula": "C2Cl3F3", "inchi": "InChI=1S/C2Cl3F3/c3-1(4,6)2(5,7)8", "iupacName": "1,1,2-Trichloro-1,2,2-trifluoroethane", "pubchem": "6428", "smiles": "C(C(F)(Cl)Cl)(F)(F)Cl", "inchikey": "AJDIZQLSFPQPEY-UHFFFAOYSA-N", "seeAlso": "compound:6428", "altLabel": [ "1,1,2-trichloor-1,2,2-trifluorethaan", "1,1,2-trichloortrifluor-ethaan" ], "closeMatch": [ "wise:CAS_76-13-1", "concept:AJDIZQLSFPQPEY-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_76-13-1", "concept:AJDIZQLSFPQPEY-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_76-13-1", "concept:AJDIZQLSFPQPEY-UHFFFAOYSA-N" ], "notation": "CFK113", "prefLabel": "1,1,2-trichloortrifluorethaan", "semanticRelation": [ "wise:CAS_76-13-1", "concept:AJDIZQLSFPQPEY-UHFFFAOYSA-N" ] }, { "id": "concept:AJMAYLFJZQYRHN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "120226-60-0", "formula": "C12H5F21O3S", "inchi": "InChI=1S/C12H5F21O3S/c13-3(14,1-2-37(34,35)36)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h1-2H2,(H,34,35,36)", "iupacName": "3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecane-1-sulfonic acid", "pubchem": "23136180", "smiles": "C(CS(=O)(=O)O)C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F", "inchikey": "AJMAYLFJZQYRHN-UHFFFAOYSA-N", "seeAlso": "compound:23136180", "inScheme": "conceptscheme:chemische_stof", "notation": "10:2 FTS", "prefLabel": "10:2 fluortelomeersulfonzuur" }, { "id": "concept:AJRJPORIQGYFMT-PVOVUMCXSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "30223-73-5", "57195-65-0" ], "formula": "C20H23N", "inchi": "InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4-", "iupacName": "(2Z)-2-ethylidene-1,5-dimethyl-3,3-di(phenyl)pyrrolidine", "pubchem": "5378015", "smiles": "CC=C1C(CC(N1C)C)(C2=CC=CC=C2)C3=CC=CC=C3", "inchikey": "AJRJPORIQGYFMT-PVOVUMCXSA-N", "seeAlso": "compound:5378015", "inScheme": "conceptscheme:chemische_stof", "notation": "2C2yid15DC1y", "prefLabel": "2-ethylidene-1,5-dimethyl-3,3-difenylpyrrolidine" }, { "id": "concept:AJYPYWFCUWHZMZ-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10066-90-7", "129396-21-0", "32113-41-0" ], "formula": "C8H8KNO5S", "inchi": "InChI=1S/C8H9NO5S.K/c1-6(10)9-7-2-4-8(5-3-7)14-15(11,12)13;/h2-5H,1H3,(H,9,10)(H,11,12,13);/q;+1/p-1", "iupacName": "potassium (4-acetamidophenyl) sulfate", "pubchem": "6365369", "smiles": "CC(=O)NC1=CC=C(C=C1)OS(=O)(=O)[O-].[K+]", "inchikey": "AJYPYWFCUWHZMZ-UHFFFAOYSA-M", "seeAlso": "compound:6365369", "inScheme": "conceptscheme:chemische_stof", "notation": "actmnpSO4Esr", "prefLabel": "acetaminophen sulfaatester" }, { "id": "concept:AKCRQHGQIJBRMN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "27134-26-5", "95-51-2" ], "formula": "C6H6ClN", "inchi": "InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2", "iupacName": "2-Chloroaniline", "pubchem": "7240", "smiles": "C1=CC=C(C(=C1)N)Cl", "inchikey": "AKCRQHGQIJBRMN-UHFFFAOYSA-N", "seeAlso": "compound:7240", "altLabel": "2-chlooraniline", "closeMatch": [ "wise:CAS_95-51-2", "concept:AKCRQHGQIJBRMN-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_95-51-2", "concept:AKCRQHGQIJBRMN-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_95-51-2", "concept:AKCRQHGQIJBRMN-UHFFFAOYSA-N" ], "notation": "2ClAn", "prefLabel": "o-chlooraniline", "semanticRelation": [ "wise:CAS_95-51-2", "concept:AKCRQHGQIJBRMN-UHFFFAOYSA-N" ] }, { "id": "concept:AKEJUJNQAAGONA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12210-38-7", "7446-11-9" ], "formula": "O3S", "inchi": "InChI=1S/O3S/c1-4(2)3", "iupacName": "SULFUR TRIOXIDE", "pubchem": "24682", "smiles": "O=S(=O)=O", "inchikey": "AKEJUJNQAAGONA-UHFFFAOYSA-N", "comment": [ "VLAR II Art. 5.7.2.3 'gasvormig zwaveldioxide en zwaveltrioxide, met inbegrip van zuurdruppels berekend als SO2-equivalent'", "VLAR II Art. 5.7.3.1 'zwaveltrioxide'", "VLAR III (D3, diverse art) 'SO3'" ], "seeAlso": "compound:24682", "inScheme": "conceptscheme:chemische_stof", "notation": "SO3", "prefLabel": "zwaveltrioxide" }, { "id": "concept:AKLOLDQYWQAREW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "577-71-9", "formula": "C6H4N2O5", "inchi": "InChI=1S/C6H4N2O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H", "iupacName": "3,4-DINITROPHENOL", "pubchem": "11348", "smiles": "C1=CC(=C(C=C1O)[N+](=O)[O-])[N+](=O)[O-]", "inchikey": "AKLOLDQYWQAREW-UHFFFAOYSA-N", "seeAlso": "compound:11348", "inScheme": "conceptscheme:chemische_stof", "notation": "34DNO2Fol", "prefLabel": "3,4-dinitrofenol" }, { "id": "concept:AKNQMEBLVAMSNZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "60207-31-0", "formula": "C12H11Cl2N3O2", "inchi": "InChI=1S/C12H11Cl2N3O2/c13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17/h1-2,5,7-8H,3-4,6H2", "iupacName": "1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole", "pubchem": "43233", "smiles": "C1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl", "inchikey": "AKNQMEBLVAMSNZ-UHFFFAOYSA-N", "seeAlso": "compound:43233", "inScheme": "conceptscheme:chemische_stof", "notation": "azacnzl", "prefLabel": "azaconazool" }, { "id": "concept:AKPLHCDWDRPJGD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1088-11-5", "formula": "C15H11ClN2O", "inchi": "InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)", "iupacName": "7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one", "pubchem": "2997", "smiles": "C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3", "inchikey": "AKPLHCDWDRPJGD-UHFFFAOYSA-N", "seeAlso": "compound:2997", "inScheme": "conceptscheme:chemische_stof", "notation": "desC1yDazpm", "prefLabel": "desmethyldiazepam" }, { "id": "concept:ALDJIKXAHSDLLB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "41464-39-5", "70362-46-8" ], "formula": "C12H6Cl4", "inchi": "InChI=1S/C12H6Cl4/c13-7-4-5-10(14)9(6-7)8-2-1-3-11(15)12(8)16/h1-6H", "iupacName": "1,2-dichloro-3-(2,5-dichlorophenyl)benzene", "pubchem": "38875", "smiles": "C1=CC(=C(C(=C1)Cl)Cl)C2=C(C=CC(=C2)Cl)Cl", "inchikey": "ALDJIKXAHSDLLB-UHFFFAOYSA-N", "seeAlso": "compound:38875", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB44", "prefLabel": "2,2',3,5'-tetrachloorbifenyl" }, { "id": "concept:ALEROMXYYSQFLX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "146-50-9", "68515-50-4", "71850-09-4" ], "formula": "C20H30O4", "inchi": "InChI=1S/C20H30O4/c1-15(2)9-7-13-23-19(21)17-11-5-6-12-18(17)20(22)24-14-8-10-16(3)4/h5-6,11-12,15-16H,7-10,13-14H2,1-4H3", "iupacName": "bis(4-methylpentyl) benzene-1,2-dicarboxylate", "pubchem": "8970", "smiles": "CC(C)CCCOC(=O)C1=CC=CC=C1C(=O)OCCCC(C)C", "inchikey": "ALEROMXYYSQFLX-UHFFFAOYSA-N", "seeAlso": "compound:8970", "altLabel": "di-isohexylftalaat (mix van isomeren)", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "di-isohexylftalaat" }, { "id": "concept:ALRLPDGCPYIVHP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "5522-43-0", "63021-86-3" ], "formula": "C16H9NO2", "inchi": "InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H", "iupacName": "1-Nitropyrene", "pubchem": "21694", "smiles": "C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)[N+](=O)[O-]", "inchikey": "ALRLPDGCPYIVHP-UHFFFAOYSA-N", "seeAlso": "compound:21694", "inScheme": "conceptscheme:chemische_stof", "notation": "1NO2Pyr", "prefLabel": "1-nitropyreen" }, { "id": "concept:ALVYVCQIFHTIRD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "39108-34-4", "formula": "C10H5F17O3S", "inchi": "InChI=1S/C10H5F17O3S/c11-3(12,1-2-31(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H,28,29,30)", "iupacName": "3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid", "pubchem": "3016044", "smiles": "C(CS(=O)(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F", "inchikey": "ALVYVCQIFHTIRD-UHFFFAOYSA-N", "seeAlso": "compound:3016044", "altLabel": [ "8:2 fluortelomeersulfonzuur (8:2 fts)", "8:2 fluortelomeersulfonzuur" ], "inScheme": "conceptscheme:chemische_stof", "notation": [ "8:2 FTS", "H-PFC10asfzr" ], "prefLabel": "2-(perfluoroctyl)ethaan-1-sulfonzuur (8:2 FTS)" }, { "id": "concept:ALZOLUNSQWINIR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "90717-03-6", "formula": "C11H8ClNO2", "inchi": "InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15)", "iupacName": "7-Chloro-3-methylquinoline-8-carboxylic acid", "pubchem": "91749", "smiles": "CC1=CC2=C(C(=C(C=C2)Cl)C(=O)O)N=C1", "inchikey": "ALZOLUNSQWINIR-UHFFFAOYSA-N", "seeAlso": "compound:91749", "inScheme": "conceptscheme:chemische_stof", "notation": "quinmrc", "prefLabel": "quinmerac" }, { "id": "concept:AMCOFRYQNUYHDX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "41766-75-0", "formula": "C14H18F2N2", "inchi": "InChI=1S/C14H16N2.2FH/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12;;/h3-8H,15-16H2,1-2H3;2*1H", "iupacName": "4-(4-amino-3-methylphenyl)-2-methylaniline dihydrofluoride", "pubchem": "61994", "smiles": "CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)C)N.F.F", "inchikey": "AMCOFRYQNUYHDX-UHFFFAOYSA-N", "seeAlso": "compound:61994", "inScheme": "conceptscheme:chemische_stof", "notation": "33DC1ybzdnDH", "prefLabel": "3,3'-dimethylbenzidine dihydrofluoride" }, { "id": "concept:AMEKQAFGQBKLKX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "5259-88-1", "formula": "C12H13NO4S", "inchi": "InChI=1S/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)", "iupacName": "2-methyl-4,4-dioxo-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide", "pubchem": "21330", "smiles": "CC1=C(S(=O)(=O)CCO1)C(=O)NC2=CC=CC=C2", "inchikey": "AMEKQAFGQBKLKX-UHFFFAOYSA-N", "seeAlso": "compound:21330", "inScheme": "conceptscheme:chemische_stof", "notation": "OxcbOxn", "prefLabel": "oxycarboxin" }, { "id": "concept:AMFGTOFWMRQMEM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "24017-47-8", "formula": "C12H16N3O3PS", "inchi": "InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3", "iupacName": "diethoxy-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-sulfanylidenephosphorane", "pubchem": "32184", "smiles": "CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2", "inchikey": "AMFGTOFWMRQMEM-UHFFFAOYSA-N", "seeAlso": "compound:32184", "altLabel": "triazophos", "closeMatch": [ "wise:CAS_24017-47-8", "concept:AMFGTOFWMRQMEM-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_24017-47-8", "concept:AMFGTOFWMRQMEM-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_24017-47-8", "concept:AMFGTOFWMRQMEM-UHFFFAOYSA-N" ], "notation": "Tazfs", "prefLabel": "triazofos", "semanticRelation": [ "wise:CAS_24017-47-8", "concept:AMFGTOFWMRQMEM-UHFFFAOYSA-N" ] }, { "id": "concept:AMHNZOICSMBGDH-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12122-67-7", "9006-42-2" ], "formula": "C4H6N2S4Zn", "inchi": "InChI=1S/C4H8N2S4.Zn/c7-3(8)5-1-2-6-4(9)10;/h1-2H2,(H2,5,7,8)(H2,6,9,10);/q;+2/p-2", "iupacName": "zinc [2-(sulfidocarbothioylamino)ethylamino]methanedithioate", "pubchem": "8873", "smiles": "C(CN=C(S)[S-])N=C(S)[S-].[Zn+2]", "inchikey": "AMHNZOICSMBGDH-UHFFFAOYSA-L", "seeAlso": "compound:8873", "altLabel": "zineb", "inScheme": "conceptscheme:chemische_stof", "notation": [ "metrm", "zinb" ], "prefLabel": "metiram" }, { "id": "concept:AMIMRNSIRUDHCM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "26140-46-5", "78-84-2" ], "formula": "C4H8O", "inchi": "InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3", "iupacName": "2-Methylpropanal", "pubchem": "6561", "smiles": "CC(C)C=O", "inchikey": "AMIMRNSIRUDHCM-UHFFFAOYSA-N", "seeAlso": "compound:6561", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1y1C3al", "prefLabel": "2-methyl-1-propanal" }, { "id": "concept:AMQJEAYHLZJPGS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "71-41-0", "formula": "C5H12O", "inchi": "InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3", "iupacName": "Pentan-1-ol", "pubchem": "6276", "smiles": "CCCCCO", "inchikey": "AMQJEAYHLZJPGS-UHFFFAOYSA-N", "seeAlso": "compound:6276", "inScheme": "conceptscheme:chemische_stof", "notation": "C5ol", "prefLabel": "pentanol" }, { "id": "concept:AMRQXHFXNZFDCH-VIFPVBQESA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "16118-49-3", "formula": "C12H16N2O3", "inchi": "InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)/t9-/m0/s1", "iupacName": "[(2S)-1-ethylamino-1-oxopropan-2-yl] N-phenylcarbamate", "pubchem": "443067", "smiles": "CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1", "inchikey": "AMRQXHFXNZFDCH-VIFPVBQESA-N", "seeAlso": "compound:443067", "closeMatch": [ "wise:CAS_16118-49-3", "concept:AMRQXHFXNZFDCH-VIFPVBQESA-N" ], "exactMatch": [ "wise:CAS_16118-49-3", "concept:AMRQXHFXNZFDCH-VIFPVBQESA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_16118-49-3", "concept:AMRQXHFXNZFDCH-VIFPVBQESA-N" ], "notation": "carbtAd", "prefLabel": "carbetamide", "semanticRelation": [ "wise:CAS_16118-49-3", "concept:AMRQXHFXNZFDCH-VIFPVBQESA-N" ] }, { "id": "concept:AMSPWOYQQAWRRM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "220899-03-6", "formula": "C19H21BrO5", "inchi": "InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3", "iupacName": "(3-bromo-6-methoxy-2-methylphenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone", "pubchem": "6451057", "smiles": "CC1=CC(=C(C(=C1C(=O)C2=C(C=CC(=C2C)Br)OC)OC)OC)OC", "inchikey": "AMSPWOYQQAWRRM-UHFFFAOYSA-N", "seeAlso": "compound:6451057", "inScheme": "conceptscheme:chemische_stof", "notation": "metfnn", "prefLabel": "metrafenon" }, { "id": "concept:AMVYOVYGIJXTQB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14214-32-5", "formula": "C16H18N2O3", "inchi": "InChI=1S/C16H18N2O3/c1-18(2)16(19)17-12-4-6-14(7-5-12)21-15-10-8-13(20-3)9-11-15/h4-11H,1-3H3,(H,17,19)", "iupacName": "3-[4-(4-methoxyphenoxy)phenyl]-1,1-dimethylurea", "pubchem": "26576", "smiles": "CN(C)C(=O)NC1=CC=C(C=C1)OC2=CC=C(C=C2)OC", "inchikey": "AMVYOVYGIJXTQB-UHFFFAOYSA-N", "seeAlso": "compound:26576", "inScheme": "conceptscheme:chemische_stof", "notation": "Dfnxrn", "prefLabel": "difenoxuron" }, { "id": "concept:ANIAQSUBRGXWLS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "327-98-0", "formula": "C10H12Cl3O2PS", "inchi": "InChI=1S/C10H12Cl3O2PS/c1-3-14-16(17,4-2)15-10-6-8(12)7(11)5-9(10)13/h5-6H,3-4H2,1-2H3", "iupacName": "ethoxy-ethyl-sulfanylidene-(2,4,5-trichlorophenoxy)phosphorane", "pubchem": "9477", "smiles": "CCOP(=S)(CC)OC1=CC(=C(C=C1Cl)Cl)Cl", "inchikey": "ANIAQSUBRGXWLS-UHFFFAOYSA-N", "seeAlso": "compound:9477", "inScheme": "conceptscheme:chemische_stof", "notation": "TClnt", "prefLabel": "trichloronaat" }, { "id": "concept:ANUCHZVCBDOPOX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "224-42-0", "formula": "C21H13N", "inchi": "InChI=1S/C21H13N/c1-3-7-16-14(5-1)9-11-20-18(16)13-19-17-8-4-2-6-15(17)10-12-21(19)22-20/h1-13H", "iupacName": "13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene", "pubchem": "9177", "smiles": "C1=CC=C2C(=C1)C=CC3=NC4=C(C=C32)C5=CC=CC=C5C=C4", "inchikey": "ANUCHZVCBDOPOX-UHFFFAOYSA-N", "seeAlso": "compound:9177", "inScheme": "conceptscheme:chemische_stof", "notation": "Dbenzajacdne", "prefLabel": "dibenz(a,j)acridine" }, { "id": "concept:AOJJSUZBOXZQNB-TZSSRYMLSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "23214-92-8", "23257-17-2", "24385-08-8", "25311-50-6", "29042-30-6" ], "formula": "C27H29NO11", "inchi": "InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1", "iupacName": "(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione", "pubchem": "31703", "smiles": "CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O", "inchikey": "AOJJSUZBOXZQNB-TZSSRYMLSA-N", "seeAlso": "compound:31703", "inScheme": "conceptscheme:chemische_stof", "notation": "doxrbcne", "prefLabel": "doxorubicine" }, { "id": "concept:AOMUHOFOVNGZAN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "120-40-1", "15517-64-3", "39341-48-5", "72968-36-6", "83452-99-7", "83590-20-9", "92680-75-6" ], "formula": "C16H33NO3", "inchi": "InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3", "iupacName": "N,N-Bis(2-hydroxyethyl)dodecanamide", "pubchem": "8430", "smiles": "CCCCCCCCCCCC(=O)N(CCO)CCO", "inchikey": "AOMUHOFOVNGZAN-UHFFFAOYSA-N", "seeAlso": "compound:8430", "altLabel": "dodecaanamide n,n-bis2-hydroxyethyl", "inScheme": "conceptscheme:chemische_stof", "notation": "C12aAdNNb2Ho", "prefLabel": "dodecaanamide N,N-bis2-hydroxyethyl" }, { "id": "concept:APFVFJFRJDLVQX-AHCXROLUSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15750-15-9", "formula": "In", "inchi": "InChI=1S/In/i1-4", "iupacName": "indium-111", "pubchem": "5462099", "smiles": "[In]", "inchikey": "APFVFJFRJDLVQX-AHCXROLUSA-N", "seeAlso": "compound:5462099", "inScheme": "conceptscheme:chemische_stof", "notation": "In111", "prefLabel": "indium 111" }, { "id": "concept:APFVFJFRJDLVQX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "7440-74-6", "formula": "In", "inchi": "InChI=1S/In", "iupacName": "INDIUM", "pubchem": "5359967", "smiles": "[In]", "inchikey": "APFVFJFRJDLVQX-UHFFFAOYSA-N", "seeAlso": "compound:5359967", "inScheme": "conceptscheme:chemische_stof", "notation": "In", "prefLabel": "indium" }, { "id": "concept:APQIUTYORBAGEZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "25620-62-6", "557-91-5" ], "formula": "C2H4Br2", "inchi": "InChI=1S/C2H4Br2/c1-2(3)4/h2H,1H3", "iupacName": "1,1-DIBROMOETHANE", "pubchem": "11201", "smiles": "CC(Br)Br", "inchikey": "APQIUTYORBAGEZ-UHFFFAOYSA-N", "seeAlso": "compound:11201", "inScheme": "conceptscheme:chemische_stof", "notation": "11DBrC2a", "prefLabel": "1,1-dibroomethaan" }, { "id": "concept:APQSQLNWAIULLK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "571-58-4", "formula": "C12H12", "inchi": "InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3", "iupacName": "1,4-Dimethylnaphthalene", "pubchem": "11304", "smiles": "CC1=CC=C(C2=CC=CC=C12)C", "inchikey": "APQSQLNWAIULLK-UHFFFAOYSA-N", "seeAlso": "compound:11304", "inScheme": "conceptscheme:chemische_stof", "notation": "14DC1yNaf", "prefLabel": "1,4-dimethylnaftaleen" }, { "id": "concept:APTZNLHMIGJTEW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "129630-19-9", "formula": "C15H13Cl2F3N2O4", "inchi": "InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3", "iupacName": "ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetate", "pubchem": "182951", "smiles": "CCOC(=O)COC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)OC(F)F)C)F)Cl", "inchikey": "APTZNLHMIGJTEW-UHFFFAOYSA-N", "seeAlso": "compound:182951", "inScheme": "conceptscheme:chemische_stof", "notation": "pyrffnC2y", "prefLabel": "pyraflufen-ethyl" }, { "id": "concept:AQHHHDLHHXJYJD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "13013-17-7", "525-66-6" ], "formula": "C16H21NO2", "inchi": "InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3", "iupacName": "1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol", "pubchem": "4946", "smiles": "CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O", "inchikey": "AQHHHDLHHXJYJD-UHFFFAOYSA-N", "seeAlso": "compound:4946", "altLabel": "propranolol", "closeMatch": [ "wise:CAS_525-66-6", "concept:AQHHHDLHHXJYJD-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_525-66-6", "concept:AQHHHDLHHXJYJD-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_525-66-6", "concept:AQHHHDLHHXJYJD-UHFFFAOYSA-N" ], "notation": "propnll", "prefLabel": "propanolol", "semanticRelation": [ "wise:CAS_525-66-6", "concept:AQHHHDLHHXJYJD-UHFFFAOYSA-N" ] }, { "id": "concept:AQIHMSVIAGNIDM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "618-32-6", "formula": "C7H5BrO", "inchi": "InChI=1S/C7H5BrO/c8-7(9)6-4-2-1-3-5-6/h1-5H", "iupacName": "BENZOYL BROMIDE", "pubchem": "12056", "smiles": "C1=CC=C(C=C1)C(=O)Br", "inchikey": "AQIHMSVIAGNIDM-UHFFFAOYSA-N", "seeAlso": "compound:12056", "inScheme": "conceptscheme:chemische_stof", "notation": "benzyBr", "prefLabel": "benzoylbromide" }, { "id": "concept:AQIXEPGDORPWBJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "584-02-1", "formula": "C5H12O", "inchi": "InChI=1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3", "iupacName": "Pentan-3-ol", "pubchem": "11428", "smiles": "CCC(CC)O", "inchikey": "AQIXEPGDORPWBJ-UHFFFAOYSA-N", "seeAlso": "compound:11428", "inScheme": "conceptscheme:chemische_stof", "notation": "3C5ol", "prefLabel": "3-pentanol" }, { "id": "concept:AQPHBYQUCKHJLT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "13654-09-6", "39282-95-6" ], "formula": "C12Br10", "inchi": "InChI=1S/C12Br10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16", "iupacName": "1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenyl)benzene", "pubchem": "26164", "smiles": "C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)C2=C(C(=C(C(=C2Br)Br)Br)Br)Br", "inchikey": "AQPHBYQUCKHJLT-UHFFFAOYSA-N", "seeAlso": "compound:26164", "inScheme": "conceptscheme:chemische_stof", "notation": "PBB209", "prefLabel": "2,2',3,3',4,4',5,5',6,6'-decabroombifenyl" }, { "id": "concept:AQXXZDYPVDOQEE-MXDQRGINSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "122157-48-6", "22204-24-6" ], "formula": "C34H30N2O6S", "inchi": "InChI=1S/C23H16O6.C11H14N2S/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2,4-6,9H,3,7-8H2,1H3/b;6-5+", "iupacName": "['4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid; 1-methyl-2-(2-thiophen-2-ylethenyl)-5,6-dihydro-4H-pyrimidine', '4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid; 1-methyl-2-[(E)-2-thiophen-2-ylethenyl]-5,6-dihydro-4H-pyrimidine']", "pubchem": "5281033", "smiles": "CN1CCCN=C1C=CC2=CC=CS2.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O", "inchikey": "AQXXZDYPVDOQEE-MXDQRGINSA-N", "seeAlso": "compound:5281033", "inScheme": "conceptscheme:chemische_stof", "notation": "pyrtpmat", "prefLabel": "pyrantel pamoaat" }, { "id": "concept:ARERIMFZYPFJAV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "115633-92-6", "40088-47-9", "82458-12-6" ], "formula": "C12H6Br4O", "inchi": "InChI=1S/C12H6Br4O/c13-7-1-3-8(4-2-7)17-10-6-5-9(14)11(15)12(10)16/h1-6H", "iupacName": "1,2,3-tribromo-4-(4-bromophenoxy)benzene", "pubchem": "38386", "smiles": "C1=CC(=CC=C1OC2=C(C(=C(C=C2)Br)Br)Br)Br", "inchikey": "ARERIMFZYPFJAV-UHFFFAOYSA-N", "seeAlso": "compound:38386", "closeMatch": [ "wise:CAS_40088-47-9", "concept:ARERIMFZYPFJAV-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_40088-47-9", "concept:ARERIMFZYPFJAV-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_40088-47-9", "concept:ARERIMFZYPFJAV-UHFFFAOYSA-N" ], "prefLabel": "tetrabroomdifenylether", "semanticRelation": [ "wise:CAS_40088-47-9", "concept:ARERIMFZYPFJAV-UHFFFAOYSA-N" ] }, { "id": "concept:ARUVKPQLZAKDPS-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10124-44-4", "139939-69-8", "18939-61-2", "7758-98-7" ], "formula": "CuO4S", "inchi": "InChI=1S/Cu.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2", "iupacName": "Copper sulfate", "pubchem": "24462", "smiles": "[O-]S(=O)(=O)[O-].[Cu+2]", "inchikey": "ARUVKPQLZAKDPS-UHFFFAOYSA-L", "seeAlso": "compound:24462", "inScheme": "conceptscheme:chemische_stof", "notation": "CuSO4", "prefLabel": "kopersulfaat" }, { "id": "concept:ARXHIJMGSIYYRZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "38380-03-9", "formula": "C12H5Cl5", "inchi": "InChI=1S/C12H5Cl5/c13-7-2-1-6(5-10(7)16)11-8(14)3-4-9(15)12(11)17/h1-5H", "iupacName": "1,2,4-trichloro-3-(3,4-dichlorophenyl)benzene", "pubchem": "38015", "smiles": "C1=CC(=C(C=C1C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl", "inchikey": "ARXHIJMGSIYYRZ-UHFFFAOYSA-N", "seeAlso": "compound:38015", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB110", "prefLabel": "2,3,3',4',6-pentachloorbifenyl" }, { "id": "concept:ARXJGSRGQADJSQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "107-98-2", "58769-19-0" ], "formula": "C4H10O2", "inchi": "InChI=1S/C4H10O2/c1-4(5)3-6-2/h4-5H,3H2,1-2H3", "iupacName": "1-Methoxypropan-2-ol", "pubchem": "7900", "smiles": "CC(COC)O", "inchikey": "ARXJGSRGQADJSQ-UHFFFAOYSA-N", "seeAlso": "compound:7900", "inScheme": "conceptscheme:chemische_stof", "notation": "1C1oxC3ol", "prefLabel": "1-methoxy-2-propanol" }, { "id": "concept:ASCDQPSSGQOUOI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "12060-05-8", "formula": "O7Re2-14", "inchi": "InChI=1S/7O.2Re/q7*-2;;", "iupacName": "oxygen(2-);rhenium", "pubchem": "159424", "smiles": "[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[Re].[Re]", "inchikey": "ASCDQPSSGQOUOI-UHFFFAOYSA-N", "seeAlso": "compound:159424", "inScheme": "conceptscheme:chemische_stof", "notation": "DReTO", "prefLabel": "dirhenium trioxide" }, { "id": "concept:ASLWPAWFJZFCKF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13674-87-8", "formula": "C9H15Cl6O4P", "inchi": "InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2", "iupacName": "tris(1,3-dichloropropan-2-yl) phosphate", "pubchem": "26177", "smiles": "C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl", "inchikey": "ASLWPAWFJZFCKF-UHFFFAOYSA-N", "seeAlso": "compound:26177", "altLabel": "tris-(1,3-dichloor-2-propyl)-fosfaat", "inScheme": "conceptscheme:chemische_stof", "notation": "tris2Cl1ClC1", "prefLabel": "tris(2-chloor-1-(chloormethyl)ethyl)fosfaat" }, { "id": "concept:ASWVTGNCAZCNNR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "57-68-1", "formula": "C12H14N4O2S", "inchi": "InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)", "iupacName": "4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide", "pubchem": "5327", "smiles": "CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C", "inchikey": "ASWVTGNCAZCNNR-UHFFFAOYSA-N", "seeAlso": "compound:5327", "altLabel": "sulfamethazine", "inScheme": "conceptscheme:chemische_stof", "notation": "sulfdmdne", "prefLabel": "sulfadimidine" }, { "id": "concept:ASXBYYWOLISCLQ-ZCTIVXDHSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "128-46-1", "formula": "C21H41N7O12", "inchi": "InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,21+/m0/s1", "iupacName": "2-[(1R,2S,3S,4R,5S,6S)-5-(diaminomethylideneamino)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methylaminooxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine", "pubchem": "6602480", "smiles": "CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(CO)O", "inchikey": "ASXBYYWOLISCLQ-ZCTIVXDHSA-N", "seeAlso": "compound:6602480", "inScheme": "conceptscheme:chemische_stof", "notation": "DHstreptmcne", "prefLabel": "dihydrostreptomycine" }, { "id": "concept:ATBAMAFKBVZNFJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "7440-41-7", "formula": "Be", "inchi": "InChI=1S/Be", "iupacName": "BERYLLIUM", "pubchem": "5460467", "smiles": "[Be]", "inchikey": "ATBAMAFKBVZNFJ-UHFFFAOYSA-N", "seeAlso": "compound:5460467", "closeMatch": [ "wise:CAS_7440-41-7", "concept:ATBAMAFKBVZNFJ-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_7440-41-7", "concept:ATBAMAFKBVZNFJ-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_7440-41-7", "concept:ATBAMAFKBVZNFJ-UHFFFAOYSA-N" ], "notation": "Be", "prefLabel": "beryllium", "semanticRelation": [ "wise:CAS_7440-41-7", "concept:ATBAMAFKBVZNFJ-UHFFFAOYSA-N" ] }, { "id": "concept:ATBAMAFKBVZNFJ-YPZZEJLDSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13966-02-4", "formula": "Be", "inchi": "InChI=1S/Be/i1-2", "iupacName": "beryllium-7", "pubchem": "6335489", "smiles": "[Be]", "inchikey": "ATBAMAFKBVZNFJ-YPZZEJLDSA-N", "seeAlso": "compound:6335489", "inScheme": "conceptscheme:chemische_stof", "notation": "Be7", "prefLabel": "beryllium 7" }, { "id": "concept:ATCRIUVQKHMXSH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "50-84-0", "formula": "C7H4Cl2O2", "inchi": "InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)", "iupacName": "2,4-Dichlorobenzoic acid", "pubchem": "5787", "smiles": "C1=CC(=C(C=C1Cl)Cl)C(=O)O", "inchikey": "ATCRIUVQKHMXSH-UHFFFAOYSA-N", "seeAlso": "compound:5787", "inScheme": "conceptscheme:chemische_stof", "notation": "24DClbenzzr", "prefLabel": "2,4-dichloorbenzoezuur" }, { "id": "concept:ATJFFYVFTNAWJD-LZFNBGRKSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14683-08-0", "formula": "Sn", "inchi": "InChI=1S/Sn/i1+6", "iupacName": "tin-125", "pubchem": "6336618", "smiles": "[Sn]", "inchikey": "ATJFFYVFTNAWJD-LZFNBGRKSA-N", "seeAlso": "compound:6336618", "inScheme": "conceptscheme:chemische_stof", "notation": "Sn125", "prefLabel": "tin 125" }, { "id": "concept:ATJFFYVFTNAWJD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "7440-31-5", "formula": "Sn", "inchi": "InChI=1S/Sn", "iupacName": "TIN", "pubchem": "5352426", "smiles": "[Sn]", "inchikey": "ATJFFYVFTNAWJD-UHFFFAOYSA-N", "comment": [ "VLAR II D5 'tin en tinverbindingen, uitgedrukt als tin (Sn)'", "VLAR II bijl. 4.4.2 'tin en zijn verbindingen, uitgedrukt in Sn'", "VLAR III (D3) 'tinverbindingen, met inbegrip van organotinverbindingen, uitgedrukt als Sn'", "VLAR III (D3, diverse art) 'Sn'" ], "seeAlso": "compound:5352426", "altLabel": "Tin (Sn)", "closeMatch": [ "wise:CAS_7440-31-5", "concept:ATJFFYVFTNAWJD-UHFFFAOYSA-N" ], "definition": "tin en tinverbindingen, uitgedrukt als tin (Sn)", "exactMatch": [ "wise:CAS_7440-31-5", 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"InChI=1S/C70/c1-2-22-5-6-24-13-14-26-11-9-23-4-3(21(1)51-52(22)54(24)55(26)53(23)51)33-31(1)61-35-7-8-27-15-16-29-19-20-30-18-17-28-12-10(25(7)56-57(27)59(29)60(30)58(28)56)37(35)63(33)65-36(4)40(9)67(44(17)42(12)65)69-46(11)47(14)70(50(20)49(18)69)68-43(13)39(6)66(45(16)48(19)68)64-34(5)32(2)62(61)38(8)41(15)64", "iupacName": "(C70-D5h(6))[5,6]fullerene", "pubchem": "16131935", "smiles": "C12=C3C4=C5C6=C7C8=C9C%10=C%11C%12=C%13C%10=C%10C8=C5C1=C%10C1=C%13C5=C8C1=C2C1=C3C2=C3C%10=C%13C%14=C3C1=C8C1=C3C5=C%12C5=C8C%11=C%11C9=C7C7=C9C6=C4C2=C2C%10=C4C(=C29)C2=C6C(=C8C8=C9C6=C4C%13=C9C(=C%141)C3=C85)C%11=C27", "inchikey": "ATLMFJTZZPOKLC-UHFFFAOYSA-N", "seeAlso": "compound:16131935", "altLabel": "fullereen C70", "inScheme": "conceptscheme:chemische_stof", "notation": "fullrnC70", "prefLabel": "fullereen c70" }, { "id": "concept:ATNHDLDRLWWWCB-ZPPYAHEGSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "479-61-8", "formula": "C55H72MgN4O5", "inchi": "InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1/b34-26+;/t32?,33?,37-,41-,51?;/m0./s1", "iupacName": "magnesium;methyl (21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylate", "pubchem": "5280772", "smiles": "CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5C(C(C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(C4=O)C(=O)OC)C)C.[Mg+2]", "inchikey": "ATNHDLDRLWWWCB-ZPPYAHEGSA-M", "seeAlso": "compound:5280772", "inScheme": "conceptscheme:chemische_stof", "notation": "CHLFa", "prefLabel": "chlorofyl-a" }, { "id": "concept:ATQUFXWBVZUTKO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "27476-50-2", "693-89-0" ], "formula": "C6H10", "inchi": "InChI=1S/C6H10/c1-6-4-2-3-5-6/h4H,2-3,5H2,1H3", "iupacName": "1-Methylcyclopentene", "pubchem": "12746", "smiles": "CC1=CCCC1", "inchikey": "ATQUFXWBVZUTKO-UHFFFAOYSA-N", "seeAlso": "compound:12746", "inScheme": "conceptscheme:chemische_stof", "notation": "C1yccC5e", "prefLabel": "methylcyclopenteen" }, { "id": "concept:ATROHALUCMTWTB-WYMLVPIESA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14816-18-3", "formula": "C12H15N2O3PS", "inchi": "InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12+", "iupacName": "N-diethoxyphosphinothioyloxybenzenecarboximidoyl cyanide", "pubchem": "9570290", "smiles": "CCOP(=S)(OCC)ON=C(C#N)C1=CC=CC=C1", "inchikey": "ATROHALUCMTWTB-WYMLVPIESA-N", 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"96707-69-6", "98520-55-9" ], "formula": "C16H19N3O4S", "inchi": "InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1", "iupacName": "(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid", "pubchem": "6249", "smiles": "CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C", "inchikey": "AVKUERGKIZMTKX-NJBDSQKTSA-N", "seeAlso": "compound:6249", "inScheme": "conceptscheme:chemische_stof", "notation": "ampclne", "prefLabel": "ampicilline" }, { "id": "concept:AVQQQNCBBIEMEU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "632-22-4", "formula": "C5H12N2O", "inchi": "InChI=1S/C5H12N2O/c1-6(2)5(8)7(3)4/h1-4H3", "iupacName": "1,1,3,3-Tetramethylurea", "pubchem": "12437", "smiles": "CN(C)C(=O)N(C)C", "inchikey": "AVQQQNCBBIEMEU-UHFFFAOYSA-N", "seeAlso": "compound:12437", "inScheme": "conceptscheme:chemische_stof", "notation": "T4C1yurum", "prefLabel": "tetramethylureum" }, { "id": "concept:AVRQBXVUUXHRMY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "18063-03-1", "formula": "C7H5F2NO", "inchi": "InChI=1S/C7H5F2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)", "iupacName": "2,6-Difluorobenzamide", "pubchem": "87439", "smiles": "C1=CC(=C(C(=C1)F)C(=O)N)F", "inchikey": "AVRQBXVUUXHRMY-UHFFFAOYSA-N", "seeAlso": "compound:87439", "inScheme": "conceptscheme:chemische_stof", "notation": "26DFBenAd", "prefLabel": "2,6-difluorbenzamide" }, { "id": "concept:AVSXSVCZWQODGV-DPAQBDIFSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "313-04-2", "formula": "C27H44O", "inchi": "InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1", "iupacName": "(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol", "pubchem": "439577", "smiles": "CC(CCC=C(C)C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C", "inchikey": "AVSXSVCZWQODGV-DPAQBDIFSA-N", "seeAlso": "compound:439577", "inScheme": "conceptscheme:chemische_stof", "notation": "chol524Den3b", "prefLabel": "cholesta-5,24-dien-3-beta-ol" }, { "id": "concept:AVYGCQXNNJPXSS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "95-82-9", "formula": "C6H5Cl2N", "inchi": "InChI=1S/C6H5Cl2N/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2", "iupacName": "2,5-Dichloroaniline", "pubchem": "7262", "smiles": "C1=CC(=C(C=C1Cl)N)Cl", "inchikey": "AVYGCQXNNJPXSS-UHFFFAOYSA-N", "seeAlso": "compound:7262", "closeMatch": [ "wise:CAS_95-82-9", "concept:AVYGCQXNNJPXSS-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_95-82-9", "concept:AVYGCQXNNJPXSS-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_95-82-9", "concept:AVYGCQXNNJPXSS-UHFFFAOYSA-N" ], "notation": "25DClAn", "prefLabel": "2,5-dichlooraniline", "semanticRelation": [ "wise:CAS_95-82-9", "concept:AVYGCQXNNJPXSS-UHFFFAOYSA-N" ] }, { "id": "concept:AWBIJARKDOFDAN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1331-15-3", "15176-21-3", "25136-55-4" ], "formula": "C6H12O2", "inchi": "InChI=1S/C6H12O2/c1-5-3-8-6(2)4-7-5/h5-6H,3-4H2,1-2H3", "iupacName": "2,5-dimethyl-1,4-dioxane", "pubchem": "32803", "smiles": "CC1COC(CO1)C", "inchikey": "AWBIJARKDOFDAN-UHFFFAOYSA-N", "seeAlso": "compound:32803", "inScheme": "conceptscheme:chemische_stof", "notation": "25DC1y14DOxa", "prefLabel": "2,5-dimethyl-1,4-dioxaan" }, { "id": "concept:AWJUIBRHMBBTKR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "119-65-3", "formula": "C9H7N", "inchi": "InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H", "iupacName": "Isoquinoline", "pubchem": "8405", "smiles": "C1=CC=C2C=NC=CC2=C1", "inchikey": "AWJUIBRHMBBTKR-UHFFFAOYSA-N", "seeAlso": "compound:8405", "inScheme": "conceptscheme:chemische_stof", "notation": "iqnlne", "prefLabel": "isoquinoline" }, { "id": "concept:AWMVMTVKBNGEAK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "62497-63-6", "67253-49-0", "96-09-3" ], "formula": "C8H8O", "inchi": "InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2", "iupacName": "2-Phenyloxirane", "pubchem": "7276", "smiles": "C1C(O1)C2=CC=CC=C2", "inchikey": "AWMVMTVKBNGEAK-UHFFFAOYSA-N", "seeAlso": "compound:7276", "inScheme": "conceptscheme:chemische_stof", "notation": "12epOxC2yBen", "prefLabel": "1,2-epoxyethylbenzeen" }, { "id": "concept:AWYOMXWDGWUJHS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "96182-53-5", "formula": "C13H23N2O3PS", "inchi": "InChI=1S/C13H23N2O3PS/c1-7-16-19(20,17-10(2)3)18-11-8-14-12(15-9-11)13(4,5)6/h8-10H,7H2,1-6H3", "iupacName": "(2-tert-butylpyrimidin-5-yl)oxy-ethoxy-propan-2-yloxy-sulfanylidenephosphorane", "pubchem": "93516", "smiles": "CCOP(=S)(OC1=CN=C(N=C1)C(C)(C)C)OC(C)C", "inchikey": "AWYOMXWDGWUJHS-UHFFFAOYSA-N", "seeAlso": "compound:93516", "inScheme": "conceptscheme:chemische_stof", "notation": "tebprfs", "prefLabel": "tebupirimfos" }, { "id": "concept:AWZOLILCOUMRDG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "17109-49-8", "formula": "C14H15O2PS2", "inchi": "InChI=1S/C14H15O2PS2/c1-2-16-17(15,18-13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12H,2H2,1H3", "iupacName": "(ethoxy-phenylsulfanylphosphoryl)sulfanylbenzene", "pubchem": "28292", "smiles": "CCOP(=O)(SC1=CC=CC=C1)SC2=CC=CC=C2", "inchikey": "AWZOLILCOUMRDG-UHFFFAOYSA-N", "seeAlso": "compound:28292", "inScheme": "conceptscheme:chemische_stof", "notation": "edffs", "prefLabel": "edifenfos" }, { "id": "concept:AWZVYNHQGTZJIH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "4549-40-0", "formula": "C3H6N2O", "inchi": "InChI=1S/C3H6N2O/c1-3-5(2)4-6/h3H,1H2,2H3", "iupacName": "N-ethenyl-N-methylnitrous amide", "pubchem": "20678", "smiles": "CN(C=C)N=O", "inchikey": "AWZVYNHQGTZJIH-UHFFFAOYSA-N", "seeAlso": "compound:20678", "altLabel": "methyl-N-nitroso-vinylamine", "inScheme": "conceptscheme:chemische_stof", "notation": "C1yNNO2svnAe", "prefLabel": "methyl-n-nitroso-vinylamine" }, { "id": "concept:AXCZMVOFGPJBDE-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1305-62-0", "1333-29-5", "7719-01-9" ], "formula": "CaH2O2", "inchi": "InChI=1S/Ca.2H2O/h;2*1H2/q+2;;/p-2", "iupacName": "Calcium dihydroxide", "pubchem": "14777", "smiles": "[OH-].[OH-].[Ca+2]", "inchikey": "AXCZMVOFGPJBDE-UHFFFAOYSA-L", "seeAlso": "compound:14777", "inScheme": "conceptscheme:chemische_stof", "notation": "CaOH2", "prefLabel": "calciumdihydroxide" }, { "id": "concept:AXGUBXVWZBFQGA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "5836-10-2", "formula": "C17H16Cl2O3", "inchi": "InChI=1S/C17H16Cl2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3", "iupacName": "propan-2-yl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate", "pubchem": "22094", "smiles": "CC(C)OC(=O)C(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O", "inchikey": "AXGUBXVWZBFQGA-UHFFFAOYSA-N", "seeAlso": "compound:22094", "inScheme": "conceptscheme:chemische_stof", "notation": "ClC3yat", "prefLabel": "chloorpropylaat" }, { "id": "concept:AXISYYRBXTVTFY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "110-27-0", "1405-98-7" ], "formula": "C17H34O2", "inchi": "InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h16H,4-15H2,1-3H3", "iupacName": "propan-2-yl tetradecanoate", "pubchem": "8042", "smiles": "CCCCCCCCCCCCCC(=O)OC(C)C", "inchikey": "AXISYYRBXTVTFY-UHFFFAOYSA-N", "seeAlso": "compound:8042", "inScheme": "conceptscheme:chemische_stof", "notation": "iC3ymrtt", "prefLabel": "isopropylmyristaat" }, { "id": "concept:AXKZIDYFAMKWSA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "777-95-7", "formula": "C10H16O4", "inchi": "InChI=1S/C10H16O4/c11-9-5-1-2-6-10(12)14-8-4-3-7-13-9/h1-8H2", "iupacName": "1,6-DIOXACYCLODODECANE-7,12-DIONE", "pubchem": "13064", "smiles": "C1CCC(=O)OCCCCOC(=O)C1", "inchikey": "AXKZIDYFAMKWSA-UHFFFAOYSA-N", "seeAlso": "compound:13064", "inScheme": "conceptscheme:chemische_stof", "notation": "16DOxccC12a7", "prefLabel": "1,6-dioxacyclododecaan-7,12-dion" }, { "id": "concept:AYAPZOUDXCDGIF-FRFVDRIFSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "147-52-4", "985-16-0" ], "formula": "C21H21N2NaO5S", "inchi": "InChI=1S/C21H22N2O5S.Na/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23;/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27);/q;+1/p-1/t15-,16+,19-;/m1./s1", "iupacName": "sodium (2S,5R,6R)-6-[(2-ethoxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate", "pubchem": "64712", "smiles": "CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-].[Na+]", "inchikey": "AYAPZOUDXCDGIF-FRFVDRIFSA-M", "seeAlso": "compound:64712", "inScheme": "conceptscheme:chemische_stof", "notation": "nafclne", "prefLabel": "nafcilline" }, { "id": "concept:AYIRNRDRBQJXIF-NXEZZACHSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "73231-34-2", "76639-94-6", "81588-76-3" ], "formula": "C12H14Cl2FNO4S", "inchi": "InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1", "iupacName": "2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide", "pubchem": "114811", "smiles": "CS(=O)(=O)C1=CC=C(C=C1)C(C(CF)NC(=O)C(Cl)Cl)O", "inchikey": "AYIRNRDRBQJXIF-NXEZZACHSA-N", "seeAlso": "compound:114811", "inScheme": "conceptscheme:chemische_stof", "notation": "florfncl", "prefLabel": "florfenicol" }, { "id": "concept:AYJXHIDNNLJQDT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1125-21-9", "formula": "C9H12O2", "inchi": "InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3", "iupacName": 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"wise:CAS_1002-53-5", "concept:AYOHIQLKSOJJQH-UHFFFAOYSA-N" ] }, { "id": "concept:AYVZXDFCFQSWJD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "64063-37-2", "formula": "C7H7Cl2N", "inchi": "InChI=1S/C7H7Cl2N/c1-4-2-3-5(8)7(10)6(4)9/h2-3H,10H2,1H3", "iupacName": "2,6-Dichloro-3-methylaniline", "pubchem": "116529", "smiles": "CC1=C(C(=C(C=C1)Cl)N)Cl", "inchikey": "AYVZXDFCFQSWJD-UHFFFAOYSA-N", "seeAlso": "compound:116529", "inScheme": "conceptscheme:chemische_stof", "notation": "26DCl3C1yAn", "prefLabel": "2,6-dichloor-3-methylaniline" }, { "id": "concept:AYXYPKUFHZROOJ-ZETCQYMHSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "148553-50-8", "formula": "C8H17NO2", "inchi": "InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1", "iupacName": "(3S)-3-(aminomethyl)-5-methylhexanoic acid", "pubchem": "5486971", "smiles": "CC(C)CC(CC(=O)O)CN", "inchikey": "AYXYPKUFHZROOJ-ZETCQYMHSA-N", "seeAlso": "compound:5486971", "inScheme": "conceptscheme:chemische_stof", "notation": "pregbln", "prefLabel": "pregabalin" }, { "id": "concept:AZDIXEXNLJMBJO-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "138-93-2", "formula": "C2N2Na2S2", "inchi": "InChI=1S/C2H2N2S2.2Na/c3-1-4-2(5)6;;/h(H2,4,5,6);;/q;2*+1/p-2", "iupacName": "disodium cyanoiminomethanedithiolate", "pubchem": "61088", "smiles": "C(#N)N=C([S-])[S-].[Na+].[Na+]", "inchikey": "AZDIXEXNLJMBJO-UHFFFAOYSA-L", "seeAlso": "compound:61088", "inScheme": "conceptscheme:chemische_stof", "notation": "DNaCNDtoimdC", "prefLabel": "dinatriumcyanodithioimidocarbonaat" }, { "id": "concept:AZQWKYJCGOJGHM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "106-51-4", "19052-63-2", "3225-29-4", "51226-74-5", "54560-36-0" ], "formula": "C6H4O2", "inchi": "InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H", "iupacName": "cyclohexa-2,5-diene-1,4-dione", "pubchem": "4650", "smiles": "C1=CC(=O)C=CC1=O", "inchikey": "AZQWKYJCGOJGHM-UHFFFAOYSA-N", "seeAlso": "compound:4650", "inScheme": "conceptscheme:chemische_stof", "notation": "quinne", "prefLabel": "chinon" }, { "id": "concept:AZXHAWRMEPZSSV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "52663-72-6", "formula": "C12H4Cl6", "inchi": "InChI=1S/C12H4Cl6/c13-7-4-9(15)8(14)3-6(7)5-1-10(16)12(18)11(17)2-5/h1-4H", "iupacName": "1,2,3-trichloro-5-(2,4,5-trichlorophenyl)benzene", "pubchem": "40479", "smiles": "C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl", "inchikey": "AZXHAWRMEPZSSV-UHFFFAOYSA-N", "comment": "VLAR III (D3) 'dioxineachtige PCB's'", "seeAlso": "compound:40479", "altLabel": [ "2,3',4,4',5,5'-hexachloorbifenyl (pcb167)", "2,3',4,4',5,5'-hexachloorbifenyl", "PCB 167" ], "closeMatch": [ "wise:CAS_52663-72-6", "concept:AZXHAWRMEPZSSV-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_52663-72-6", "concept:AZXHAWRMEPZSSV-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_52663-72-6", "concept:AZXHAWRMEPZSSV-UHFFFAOYSA-N" ], "notation": "PCB167", "prefLabel": "pcb 167", "semanticRelation": [ "wise:CAS_52663-72-6", "concept:AZXHAWRMEPZSSV-UHFFFAOYSA-N" ] }, { "id": "concept:AZZMGZXNTDTSME-XJTDMATHSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "63527-52-6", "formula": "C16H16N5NaO7S2", "inchi": "InChI=1S/C16H17N5O7S2.Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/q;+1/p-1/b20-9-;/t10-,14-;/m0./s1", "iupacName": "sodium (6S,7S)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate", "pubchem": "9570740", "smiles": "CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)[O-].[Na+]", "inchikey": "AZZMGZXNTDTSME-XJTDMATHSA-M", "seeAlso": "compound:9570740", "inScheme": "conceptscheme:chemische_stof", "notation": "ceftxme", "prefLabel": "cefotaxime" }, { "id": "concept:BABJTMNVJXLAEX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1031-47-6", "formula": "C12H19N6OP", "inchi": "InChI=1S/C12H19N6OP/c1-16(2)20(19,17(3)4)18-12(13)14-11(15-18)10-8-6-5-7-9-10/h5-9H,1-4H3,(H2,13,14,15)", "iupacName": "2-bis(dimethylamino)phosphoryl-5-phenyl-1,2,4-triazol-3-amine", "pubchem": "13943", "smiles": "CN(C)P(=O)(N1C(=NC(=N1)C2=CC=CC=C2)N)N(C)C", "inchikey": "BABJTMNVJXLAEX-UHFFFAOYSA-N", "seeAlso": "compound:13943", "inScheme": "conceptscheme:chemische_stof", "notation": "Tamfs", "prefLabel": "triamifos" }, { "id": "concept:BACHBFVBHLGWSL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "51142-56-4", "51338-27-3", "75045-48-6" ], "formula": "C16H14Cl2O4", "inchi": "InChI=1S/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3", "iupacName": "methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate", "pubchem": "39985", "smiles": "CC(C(=O)OC)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl", "inchikey": "BACHBFVBHLGWSL-UHFFFAOYSA-N", "seeAlso": "compound:39985", "inScheme": "conceptscheme:chemische_stof", "notation": "DcfC1y", "prefLabel": "diclofop-methyl" }, { "id": "concept:BAFQDKPJKOLXFZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "950-35-6", "formula": "C8H10NO6P", "inchi": "InChI=1S/C8H10NO6P/c1-13-16(12,14-2)15-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3", "iupacName": "dimethyl (4-nitrophenyl) phosphate", "pubchem": "13708", "smiles": "COP(=O)(OC)OC1=CC=C(C=C1)[N+](=O)[O-]", "inchikey": "BAFQDKPJKOLXFZ-UHFFFAOYSA-N", "seeAlso": "compound:13708", "inScheme": "conceptscheme:chemische_stof", "notation": "paroonC1y", "prefLabel": "paraoxon-methyl" }, { "id": "concept:BAJQRLZAPXASRD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "28984-85-2", "92-93-3" ], "formula": "C12H9NO2", "inchi": "InChI=1S/C12H9NO2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H", "iupacName": "1-Nitro-4-phenylbenzene", "pubchem": "7114", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)[N+](=O)[O-]", "inchikey": "BAJQRLZAPXASRD-UHFFFAOYSA-N", "seeAlso": "compound:7114", "inScheme": "conceptscheme:chemische_stof", "notation": "4NO2DFy", "prefLabel": "4-nitrodifenyl" }, { "id": "concept:BAPJBEWLBFYGME-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "102256-29-1", "96-33-3" ], "formula": "C4H6O2", "inchi": "InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3", "iupacName": "methyl prop-2-enoate", "pubchem": "7294", "smiles": "COC(=O)C=C", "inchikey": "BAPJBEWLBFYGME-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2", "seeAlso": "compound:7294", "inScheme": "conceptscheme:chemische_stof", "notation": "C1yaclt", "prefLabel": "methylacrylaat" }, { "id": "concept:BAQAVOSOZGMPRM-QBMZZYIRSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "56038-13-2", "formula": "C12H19Cl3O8", "inchi": "InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1", "iupacName": "(2R,3R,4R,5R,6R)-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol", "pubchem": "71485", "smiles": "C(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)CCl)O)O)Cl)O", "inchikey": "BAQAVOSOZGMPRM-QBMZZYIRSA-N", "seeAlso": "compound:71485", "inScheme": "conceptscheme:chemische_stof", "notation": "suclse", "prefLabel": "sucralose" }, { "id": "concept:BASFCYQUMIYNBI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "21547-63-7", "7440-06-4" ], "formula": "Pt", "inchi": "InChI=1S/Pt", "iupacName": "PLATINUM", "pubchem": "23939", "smiles": "[Pt]", "inchikey": "BASFCYQUMIYNBI-UHFFFAOYSA-N", "comment": "VLAREM II bijlage 4.4.2", "seeAlso": "compound:23939", "altLabel": "platina (Pt)", "definition": "Platina en zijn verbindingen, uitgedrukt als Pt", "inScheme": "conceptscheme:chemische_stof", "notation": "Pt", "note": "Platina en zijn verbindingen, uitgedrukt als Pt", "prefLabel": "platina" }, { "id": "concept:BAUYGSIQEAFULO-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "139939-63-2", "16547-58-3", "56172-58-8", "7720-78-7", "8060-18-2", "8063-79-4" ], "formula": "FeO4S", "inchi": "InChI=1S/Fe.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2", "iupacName": "iron(+2) cation sulfate", "pubchem": "24393", "smiles": "[O-]S(=O)(=O)[O-].[Fe+2]", "inchikey": "BAUYGSIQEAFULO-UHFFFAOYSA-L", "seeAlso": "compound:24393", "altLabel": "ijzer(II)sulfaat", "inScheme": "conceptscheme:chemische_stof", "notation": "FeSO4", "prefLabel": "ijzer(ii)sulfaat" }, { "id": "concept:BAVYZALUXZFZLV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "119775-09-6", "42939-70-8", "74-89-5", "85404-17-7" ], "formula": "CH5N", "inchi": "InChI=1S/CH5N/c1-2/h2H2,1H3", "iupacName": "Methanamine", "pubchem": "6329", "smiles": "CN", "inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N", "comment": "VLAREM II bijlage 4.4.2", "seeAlso": "compound:6329", "altLabel": "methylamine", "inScheme": "conceptscheme:chemische_stof", "notation": "MC1yAe", "prefLabel": "monomethylamine" }, { "id": "concept:BAZVSMNPJJMILC-OLZOCXBDSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "82200-72-4", "formula": "C14H18ClN3O2", "inchi": "InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3/t12-,13+/m1/s1", "iupacName": "(1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol", "pubchem": "93469", "smiles": "CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O", "inchikey": "BAZVSMNPJJMILC-OLZOCXBDSA-N", "seeAlso": "compound:93469", "altLabel": "triadimenol-B", "inScheme": "conceptscheme:chemische_stof", "notation": "TadmnlB", "prefLabel": "triadimenol-b" }, { "id": "concept:BAZVSMNPJJMILC-STQMWFEESA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "89482-17-7", "formula": "C14H18ClN3O2", "inchi": "InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3/t12-,13-/m0/s1", "iupacName": "(1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol", "pubchem": "92416", "smiles": "CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O", "inchikey": "BAZVSMNPJJMILC-STQMWFEESA-N", "seeAlso": "compound:92416", "altLabel": "triadimenol-a", "inScheme": "conceptscheme:chemische_stof", "notation": "TadmnlA", "prefLabel": "triadimenol-A" }, { "id": "concept:BAZVSMNPJJMILC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "55219-65-3", "formula": "C14H18ClN3O2", "inchi": "InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3", "iupacName": "1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol", "pubchem": "41368", "smiles": "CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O", "inchikey": "BAZVSMNPJJMILC-UHFFFAOYSA-N", "seeAlso": "compound:41368", "inScheme": "conceptscheme:chemische_stof", "notation": "Tadmnl", "prefLabel": "triadimenol" }, { "id": "concept:BBABSCYTNHOKOG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1825-21-4", "formula": "C7H3Cl5O", "inchi": "InChI=1S/C7H3Cl5O/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3", "iupacName": "1,2,3,4,5-pentachloro-6-methoxybenzene", "pubchem": "15767", "smiles": "COC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl", "inchikey": "BBABSCYTNHOKOG-UHFFFAOYSA-N", "seeAlso": "compound:15767", "inScheme": "conceptscheme:chemische_stof", "notation": "PeClansl", "prefLabel": "pentachlooranisol" }, { "id": "concept:BBBUAWSVILPJLL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "102640-36-8", "145928-91-2", "2461-15-6", "98913-53-2" ], "formula": "C11H22O2", "inchi": "InChI=1S/C11H22O2/c1-3-5-6-10(4-2)7-12-8-11-9-13-11/h10-11H,3-9H2,1-2H3", "iupacName": "2-(2-ethylhexoxymethyl)oxirane", "pubchem": "17162", "smiles": "CCCCC(CC)COCC1CO1", "inchikey": "BBBUAWSVILPJLL-UHFFFAOYSA-N", "seeAlso": "compound:17162", "inScheme": "conceptscheme:chemische_stof", "notation": "2C2yC6ygcdEt", "prefLabel": "2-ethylhexylglycidylether" }, { "id": "concept:BBDKZWKEPDTENS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "100-40-3", "92619-43-7" ], "formula": "C8H12", "inchi": "InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h2-4,8H,1,5-7H2", "iupacName": "4-Ethenylcyclohexene", "pubchem": "7499", "smiles": "C=CC1CCC=CC1", "inchikey": "BBDKZWKEPDTENS-UHFFFAOYSA-N", "seeAlso": "compound:7499", "inScheme": "conceptscheme:chemische_stof", "notation": "4vn1ccC6e", "prefLabel": "4-vinyl-1-cyclohexeen" }, { "id": "concept:BBEAQIROQSPTKN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "129-00-0", "76165-23-6" ], "formula": "C16H10", "inchi": "InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H", "iupacName": "PYRENE", "pubchem": "31423", "smiles": "C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "seeAlso": "compound:31423", "closeMatch": [ "wise:CAS_129-00-0", "concept:BBEAQIROQSPTKN-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_129-00-0", "concept:BBEAQIROQSPTKN-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_129-00-0", "concept:BBEAQIROQSPTKN-UHFFFAOYSA-N" ], "notation": "Pyr", "prefLabel": "pyreen", "semanticRelation": [ "wise:CAS_129-00-0", "concept:BBEAQIROQSPTKN-UHFFFAOYSA-N" ] }, { "id": "concept:BBJPZPLAZVZTGR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "25366-23-8", "formula": "C6H7F3N4OS", "inchi": "InChI=1S/C6H7F3N4OS/c1-10-4(14)13(2)5-12-11-3(15-5)6(7,8)9/h1-2H3,(H,10,14)", "iupacName": "1,3-dimethyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea", "pubchem": "32921", "smiles": "CNC(=O)N(C)C1=NN=C(S1)C(F)(F)F", "inchikey": "BBJPZPLAZVZTGR-UHFFFAOYSA-N", "seeAlso": "compound:32921", "inScheme": "conceptscheme:chemische_stof", "notation": "thiazfrn", "prefLabel": "thiazafluron" }, { "id": "concept:BBLDTXFLAHKYFJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15045-43-9", "formula": "C8H16O", "inchi": "InChI=1S/C8H16O/c1-7(2)5-6-8(3,4)9-7/h5-6H2,1-4H3", "iupacName": "2,2,5,5-tetramethyloxolane", "pubchem": "27010", "smiles": "CC1(CCC(O1)(C)C)C", "inchikey": "BBLDTXFLAHKYFJ-UHFFFAOYSA-N", "seeAlso": "compound:27010", "inScheme": "conceptscheme:chemische_stof", "notation": "2255T4C4yT4H", "prefLabel": "2,2,5,5,-tetramethyl-tetrahydrofuran" }, { "id": "concept:BBXXLROWFHWFQY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "23947-60-6", "formula": "C11H19N3O", "inchi": "InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15)", "iupacName": "5-butyl-2-ethylamino-6-methyl-1H-pyrimidin-4-one", "pubchem": "32152", "smiles": "CCCCC1=C(NC(=NC1=O)NCC)C", "inchikey": "BBXXLROWFHWFQY-UHFFFAOYSA-N", "seeAlso": "compound:32152", "inScheme": "conceptscheme:chemische_stof", "notation": "etrml", "prefLabel": "ethirimol" }, { "id": "concept:BCCOBQSFUDVTJQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "25510-99-0", "formula": "C4F8", "inchi": "InChI=1S/C4F8/c5-1(6)2(7,8)4(11,12)3(1,9)10", "iupacName": "1,1,2,2,3,3,4,4-octafluorocyclobutane", "pubchem": "8263", "smiles": "C1(C(C(C1(F)F)(F)F)(F)F)(F)F", "inchikey": "BCCOBQSFUDVTJQ-UHFFFAOYSA-N", "seeAlso": "compound:8263", "altLabel": "perfluorcyclobutaan", "definition": "Octacyclofluorbutaan is cyclobutaan waarin alle waterstofatomen zijn vervangen door fluorverbindingen. Het is een fluorkoolstof en een fluoralkaan. Het is afgeleid van een hydride van een cyclobutaan.", "inScheme": "conceptscheme:chemische_stof", "notation": "c-C4F8", "note": "Octacyclofluorbutaan is cyclobutaan waarin alle waterstofatomen zijn vervangen door fluorverbindingen. Het is een fluorkoolstof en een fluoralkaan. Het is afgeleid van een hydride van een cyclobutaan.", "prefLabel": "octafluorcyclobutaan" }, { "id": "concept:BCQMBFHBDZVHKU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "33693-04-8", "formula": "C10H19N5O", "inchi": "InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)", "iupacName": "N-tert-butyl-N'-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine", "pubchem": "36584", "smiles": "CCNC1=NC(=NC(=N1)OC)NC(C)(C)C", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "seeAlso": "compound:36584", "inScheme": "conceptscheme:chemische_stof", "notation": "terbmtn", "prefLabel": "terbumeton" }, { "id": "concept:BCSGAWBQJHXXSE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "27253-26-5", "68515-47-9" ], "formula": "C34H58O4", "inchi": "InChI=1S/C34H58O4/c1-29(2)23-17-13-9-5-7-11-15-21-27-37-33(35)31-25-19-20-26-32(31)34(36)38-28-22-16-12-8-6-10-14-18-24-30(3)4/h19-20,25-26,29-30H,5-18,21-24,27-28H2,1-4H3", "iupacName": "bis(11-methyldodecyl) benzene-1,2-dicarboxylate", "pubchem": "161559", "smiles": "CC(C)CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCC(C)C", "inchikey": "BCSGAWBQJHXXSE-UHFFFAOYSA-N", "seeAlso": "compound:161559", "altLabel": "C13-rijk di-C11-14-vertakt alkylftalaat", "inScheme": "conceptscheme:chemische_stof", "notation": [ "C13D1114akFt", "DiC13yFt" ], "prefLabel": "diisotridecylftalaat" }, { "id": "concept:BCTQJXQXJVLSIG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "55814-41-0", "formula": "C17H19NO2", "inchi": "InChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19)", "iupacName": "2-methyl-N-(3-propan-2-yloxyphenyl)benzamide", "pubchem": "41632", "smiles": "CC1=CC=CC=C1C(=O)NC2=CC(=CC=C2)OC(C)C", "inchikey": "BCTQJXQXJVLSIG-UHFFFAOYSA-N", "seeAlso": "compound:41632", "inScheme": "conceptscheme:chemische_stof", "notation": "mepnl", "prefLabel": "mepronil" }, { "id": "concept:BDAGIHXWWSANSR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "15907-03-6", "64-18-6", "7056-83-9", "8006-93-7", "82069-14-5" ], "formula": "CH2O2", "inchi": "InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)", "iupacName": "formic acid", "pubchem": "284", "smiles": "C(=O)O", "inchikey": "BDAGIHXWWSANSR-UHFFFAOYSA-N", "comment": "VLAREM II bijlage 4.4.2", "seeAlso": "compound:284", "altLabel": [ "methaanzuur", "mierenzuur" ], "inScheme": "conceptscheme:chemische_stof", "notation": "C1azr", "prefLabel": "mierenzuur" }, { "id": "concept:BDCFWIDZNLCTMF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "617-94-7", "formula": "C9H12O", "inchi": "InChI=1S/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H3", "iupacName": "2-Phenylpropan-2-ol", "pubchem": "12053", "smiles": "CC(C)(C1=CC=CC=C1)O", "inchikey": "BDCFWIDZNLCTMF-UHFFFAOYSA-N", "seeAlso": "compound:12053", "inScheme": "conceptscheme:chemische_stof", "notation": "2FyiC3ol", "prefLabel": "2-fenylisopropanol" }, { "id": "concept:BDERNNFJNOPAEC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "62309-51-7", "71-23-8" ], "formula": "C3H8O", "inchi": "InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3", "iupacName": "Propan-1-ol", "pubchem": "1031", "smiles": "CCCO", "inchikey": "BDERNNFJNOPAEC-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2 'alkylalcohol'", "seeAlso": "compound:1031", "altLabel": "propanol", "inScheme": "conceptscheme:chemische_stof", "notation": "C3ol", "prefLabel": "n-propanol" }, { "id": "concept:BDFAOUQQXJIZDG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "513-44-0", "formula": "C4H10S", "inchi": "InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3", "iupacName": "2-Methylpropane-1-thiol", "pubchem": "10558", "smiles": "CC(C)CS", "inchikey": "BDFAOUQQXJIZDG-UHFFFAOYSA-N", "seeAlso": "compound:10558", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1y1C3atol", "prefLabel": "2-methyl-1-propaanthiol" }, { "id": "concept:BDOSMKKIYDKNTQ-OIOBTWANSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14109-32-1", "formula": "Cd", "inchi": "InChI=1S/Cd/i1-3", "iupacName": "cadmium-109", "pubchem": "104782", "smiles": "[Cd]", "inchikey": "BDOSMKKIYDKNTQ-OIOBTWANSA-N", "seeAlso": "compound:104782", "inScheme": "conceptscheme:chemische_stof", "notation": "Cd109", "prefLabel": "cadmium 109" }, { "id": "concept:BEMXOWRVWRNPPL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3735-33-9", "formula": "C11H12NO5PS", "inchi": "InChI=1S/C11H12NO5PS/c1-16-18(15,17-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3", "iupacName": "2-(dimethoxyphosphorylsulfanylmethyl)isoindole-1,3-dione", "pubchem": "77323", "smiles": "COP(=O)(OC)SCN1C(=O)C2=CC=CC=C2C1=O", "inchikey": "BEMXOWRVWRNPPL-UHFFFAOYSA-N", "seeAlso": "compound:77323", "inScheme": "conceptscheme:chemische_stof", "notation": "fosmOon", "prefLabel": "fosmet-oxon" }, { "id": "concept:BERQWQSQOIEUMA-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "19437-42-4", "formula": "C10H7NaO9S3", "inchi": "InChI=1S/C10H8O9S3.Na/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19;/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19);/q;+1/p-1", "iupacName": "sodium 3,6-disulfonaphthalene-1-sulfonate", "pubchem": "88066", "smiles": "C1=CC2=C(C=C(C=C2C=C1S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)[O-].[Na+]", "inchikey": "BERQWQSQOIEUMA-UHFFFAOYSA-M", "seeAlso": "compound:88066", "inScheme": "conceptscheme:chemische_stof", "notation": "Naf136TsfntN", "prefLabel": "naftaleen-1,3,6-trisulfonaat,natriumzout" }, { "id": "concept:BEZZFPOZAYTVHN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "53716-50-0", "formula": "C15H13N3O3S", "inchi": "InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)", "iupacName": "methyl N-(6-phenylsulfinyl-1H-benzimidazol-2-yl)carbamate", "pubchem": "40854", "smiles": "COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)C3=CC=CC=C3", "inchikey": "BEZZFPOZAYTVHN-UHFFFAOYSA-N", "seeAlso": "compound:40854", "inScheme": "conceptscheme:chemische_stof", "notation": "oxfdzle", "prefLabel": "oxfendazole" }, { "id": "concept:BFCFYVKQTRLZHA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "25167-93-5", "88-73-3" ], "formula": "C6H4ClNO2", "inchi": "InChI=1S/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H", "iupacName": "1-Chloro-2-nitrobenzene", "pubchem": "6945", "smiles": "C1=CC=C(C(=C1)[N+](=O)[O-])Cl", "inchikey": "BFCFYVKQTRLZHA-UHFFFAOYSA-N", "seeAlso": "compound:6945", "altLabel": "1-chloor-2-nitrobenzeen", "closeMatch": [ "wise:CAS_88-73-3", "concept:BFCFYVKQTRLZHA-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_88-73-3", "concept:BFCFYVKQTRLZHA-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_88-73-3", "concept:BFCFYVKQTRLZHA-UHFFFAOYSA-N" ], "notation": [ "1Cl2NO2Ben", "ClNO2Ben" ], "prefLabel": "chloornitrobenzeen", "semanticRelation": [ "wise:CAS_88-73-3", "concept:BFCFYVKQTRLZHA-UHFFFAOYSA-N" ] }, { "id": "concept:BFGKITSFLPAWGI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "16065-83-1", "formula": "Cr+3", "inchi": "InChI=1S/Cr/q+3", "iupacName": "chromium(+3) cation", "pubchem": "27668", "smiles": "[Cr+3]", "inchikey": "BFGKITSFLPAWGI-UHFFFAOYSA-N", "seeAlso": "compound:27668", "altLabel": "chroom (driewaardig)", "inScheme": "conceptscheme:chemische_stof", "notation": "CrIII", "prefLabel": "chroom, driewaardig" }, { "id": "concept:BFIMMTCNYPIMRN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "527-53-7", "formula": "C10H14", "inchi": "InChI=1S/C10H14/c1-7-5-8(2)10(4)9(3)6-7/h5-6H,1-4H3", "iupacName": "1,2,3,5-Tetramethylbenzene", "pubchem": "10695", "smiles": "CC1=CC(=C(C(=C1)C)C)C", "inchikey": "BFIMMTCNYPIMRN-UHFFFAOYSA-N", "seeAlso": "compound:10695", "inScheme": "conceptscheme:chemische_stof", "notation": "1235T4C1yBen", "prefLabel": "1,2,3,5-tetramethylbenzeen" }, { "id": "concept:BFKJFAAPBSQJPD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "116-14-3", "9014-83-9" ], "formula": "C2F4", "inchi": "InChI=1S/C2F4/c3-1(4)2(5)6", "iupacName": "1,1,2,2-tetrafluoroethene", "pubchem": "8301", "smiles": "C(=C(F)F)(F)F", "inchikey": "BFKJFAAPBSQJPD-UHFFFAOYSA-N", "seeAlso": "compound:8301", "inScheme": "conceptscheme:chemische_stof", "notation": "T4FC2e", "prefLabel": "tetrafluoretheen" }, { "id": "concept:BFPYWIDHMRZLRN-SLHNCBLASA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "57-63-6", "77538-56-8" ], "formula": "C20H24O2", "inchi": "InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1", "iupacName": "(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol", "pubchem": "5991", "smiles": "CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O", "inchikey": "BFPYWIDHMRZLRN-SLHNCBLASA-N", "seeAlso": "compound:5991", "altLabel": "ethinylestradiol", "closeMatch": [ "wise:CAS_57-63-6", "concept:BFPYWIDHMRZLRN-SLHNCBLASA-N" ], "exactMatch": [ "wise:CAS_57-63-6", "concept:BFPYWIDHMRZLRN-SLHNCBLASA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_57-63-6", "concept:BFPYWIDHMRZLRN-SLHNCBLASA-N" ], "notation": "etnetDol", "prefLabel": "17-alfa-ethinylestradiol", "semanticRelation": [ "wise:CAS_57-63-6", "concept:BFPYWIDHMRZLRN-SLHNCBLASA-N" ] }, { "id": "concept:BGCSUUSPRCDKBQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "126-54-5", "formula": "C7H12O4", "inchi": "InChI=1S/C7H12O4/c1-7(2-9-5-8-1)3-10-6-11-4-7/h1-6H2", "iupacName": "2,4,8,10-Tetraoxaspiro[5.5]undecane", "pubchem": "78951", "smiles": "C1C2(COCO1)COCOC2", "inchikey": "BGCSUUSPRCDKBQ-UHFFFAOYSA-N", "seeAlso": "compound:78951", "inScheme": "conceptscheme:chemische_stof", "notation": "24810T4Oasr5", "prefLabel": "2,4,8,10 tetraoxaspiro(5.5)undecaan" }, { "id": "concept:BGDCQZFFNFXYQC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13290-74-9", "formula": "C7H6ClNO2", "inchi": "InChI=1S/C7H6ClNO2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,1H3", "iupacName": "1-Chloro-2-methyl-4-nitrobenzene", "pubchem": "83315", "smiles": "CC1=C(C=CC(=C1)[N+](=O)[O-])Cl", "inchikey": "BGDCQZFFNFXYQC-UHFFFAOYSA-N", "seeAlso": "compound:83315", "inScheme": "conceptscheme:chemische_stof", "notation": "2Cl5NO2Tol", "prefLabel": "2-chloor-5-nitrotolueen" }, { "id": "concept:BGEHHAVMRVXCGR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "10486-19-8", "formula": "C13H26O", "inchi": "InChI=1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h13H,2-12H2,1H3", "iupacName": "TRIDECANAL", "pubchem": "25311", "smiles": "CCCCCCCCCCCCC=O", "inchikey": "BGEHHAVMRVXCGR-UHFFFAOYSA-N", "seeAlso": "compound:25311", "inScheme": "conceptscheme:chemische_stof", "notation": "C13al", "prefLabel": "tridecanal" }, { "id": "concept:BGJSXRVXTHVRSN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "110-88-3", "113783-48-5" ], "formula": "C3H6O3", "inchi": "InChI=1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2", "iupacName": "1,3,5-Trioxane", "pubchem": "8081", "smiles": "C1OCOCO1", "inchikey": "BGJSXRVXTHVRSN-UHFFFAOYSA-N", "seeAlso": "compound:8081", "inScheme": "conceptscheme:chemische_stof", "notation": "TOxC1ye", "prefLabel": "trioxymethyleen" }, { "id": "concept:BGQMOFGZRJUORO-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1941-30-6", "65129-03-5", "65129-05-7" ], "formula": "C12H28BrN", "inchi": "InChI=1S/C12H28N.BrH/c1-5-9-13(10-6-2,11-7-3)12-8-4;/h5-12H2,1-4H3;1H/q+1;/p-1", "iupacName": "tetrapropylazanium bromide", "pubchem": "74745", "smiles": "CCC[N+](CCC)(CCC)CCC.[Br-]", "inchikey": "BGQMOFGZRJUORO-UHFFFAOYSA-M", "seeAlso": "compound:74745", "inScheme": "conceptscheme:chemische_stof", "notation": "T4C3yNH3Br", "prefLabel": "tetrapropylammoniumbromide" }, { "id": "concept:BGRDGMRNKXEXQD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10071-13-3", "123-33-1", "220787-04-2", "48100-18-1", "5425-79-6", "66988-32-7", "92335-53-0" ], "formula": "C4H4N2O2", "inchi": "InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)", "iupacName": "1,2-Dihydropyridazine-3,6-dione", "pubchem": "21954", "smiles": "C1=CC(=O)NNC1=O", "inchikey": "BGRDGMRNKXEXQD-UHFFFAOYSA-N", "seeAlso": "compound:21954", "inScheme": "conceptscheme:chemische_stof", "notation": "malinhdzde", "prefLabel": "maleinehydrazide" }, { "id": "concept:BGRJTUBHPOOWDU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "15676-16-1", "23672-07-3" ], "formula": "C15H23N3O4S", "inchi": "InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)", "iupacName": "N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoylbenzamide", "pubchem": "5355", "smiles": "CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC", "inchikey": "BGRJTUBHPOOWDU-UHFFFAOYSA-N", "seeAlso": "compound:5355", "inScheme": "conceptscheme:chemische_stof", "notation": "sulprde", "prefLabel": "sulpiride" }, { "id": "concept:BGRWYDHXPHLNKA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "10543-57-4", "formula": "C10H16N2O4", "inchi": "InChI=1S/C10H16N2O4/c1-7(13)11(8(2)14)5-6-12(9(3)15)10(4)16/h5-6H2,1-4H3", "iupacName": "N-acetyl-N-[2-(diacetylamino)ethyl]acetamide", "pubchem": "66347", "smiles": "CC(=O)N(CCN(C(=O)C)C(=O)C)C(=O)C", "inchikey": "BGRWYDHXPHLNKA-UHFFFAOYSA-N", "seeAlso": "compound:66347", "inScheme": "conceptscheme:chemische_stof", "notation": "TAED", "prefLabel": "tetraacetylethyleendiamine" }, { "id": "concept:BHAAPTBBJKJZER-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "104-94-9", "formula": "C7H9NO", "inchi": "InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3", "iupacName": "4-Methoxyaniline", "pubchem": "7732", "smiles": "COC1=CC=C(C=C1)N", "inchikey": "BHAAPTBBJKJZER-UHFFFAOYSA-N", "seeAlso": "compound:7732", "inScheme": "conceptscheme:chemische_stof", "notation": "pansdne", "prefLabel": "p-anisidine" }, { "id": "concept:BHFJBHMTEDLICO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "307-35-7", "formula": "C8F18O2S", "inchi": "InChI=1S/C8F18O2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28", "iupacName": "1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonyl fluoride", "pubchem": "9388", "smiles": "C(C(C(C(C(F)(F)S(=O)(=O)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F", "inchikey": "BHFJBHMTEDLICO-UHFFFAOYSA-N", "seeAlso": "compound:9388", "inScheme": "conceptscheme:chemische_stof", "notation": "PFOSF", "prefLabel": "perfluorooctaansulfonylfluoride" }, { "id": "concept:BHHGXPLMPWCGHP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "64-04-0", "formula": "C8H11N", "inchi": "InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2", "iupacName": "2-phenylethanamine", "pubchem": "1001", "smiles": "C1=CC=C(C=C1)CCN", "inchikey": "BHHGXPLMPWCGHP-UHFFFAOYSA-N", "seeAlso": "compound:1001", "inScheme": "conceptscheme:chemische_stof", "notation": "2FyC2yAe", "prefLabel": "b-fenylethylamine" }, { "id": "concept:BHIWKHZACMWKOJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "547-63-7", "formula": "C5H10O2", "inchi": "InChI=1S/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H3", "iupacName": "Methyl 2-methylpropanoate", "pubchem": "11039", "smiles": "CC(C)C(=O)OC", "inchikey": "BHIWKHZACMWKOJ-UHFFFAOYSA-N", "seeAlso": "compound:11039", "inScheme": "conceptscheme:chemische_stof", "notation": "C1y2C1yppnat", "prefLabel": "methyl 2-methylpropanoaat" }, { "id": "concept:BHNHHSOHWZKFOX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "95-20-5", "formula": "C9H9N", "inchi": "InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3", "iupacName": "2-Methyl-1H-indole", "pubchem": "7224", "smiles": "CC1=CC2=CC=CC=C2N1", "inchikey": "BHNHHSOHWZKFOX-UHFFFAOYSA-N", "seeAlso": "compound:7224", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1yidl", "prefLabel": "2-methylindol" }, { "id": "concept:BHNQPLPANNDEGL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "26636-32-8", "51437-89-9" ], "formula": "C16H26O2", "inchi": "InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)18-14-13-17/h9-12,17H,2-8,13-14H2,1H3", "iupacName": "2-(4-octylphenoxy)ethanol", "pubchem": "94543", "smiles": "CCCCCCCCC1=CC=C(C=C1)OCCO", "inchikey": "BHNQPLPANNDEGL-UHFFFAOYSA-N", "seeAlso": "compound:94543", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "octylfenolpolyethoxylaat" }, { "id": "concept:BHNZEZWIUMJCGF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "65762-25-6", "75-68-3" ], "formula": "C2H3ClF2", "inchi": "InChI=1S/C2H3ClF2/c1-2(3,4)5/h1H3", "iupacName": "1-Chloro-1,1-difluoroethane", "pubchem": "6388", "smiles": "CC(F)(F)Cl", "inchikey": "BHNZEZWIUMJCGF-UHFFFAOYSA-N", "seeAlso": "compound:6388", "inScheme": "conceptscheme:chemische_stof", "notation": "HCFK142b", "prefLabel": "1-chloor-1,1-difluorethaan" }, { "id": "concept:BHPQYMZQTOCNFJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "14127-61-8", "17787-72-3" ], "formula": "Ca+2", "inchi": "InChI=1S/Ca/q+2", "iupacName": "calcium(+2) cation", "pubchem": "271", "smiles": "[Ca+2]", "inchikey": "BHPQYMZQTOCNFJ-UHFFFAOYSA-N", "seeAlso": "compound:271", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "calcium, tweewaardig" }, { "id": "concept:BHRZNVHARXXAHW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "13250-12-9", "13952-84-6", "33966-50-6", "513-49-5", "776995-07-4" ], "formula": "C4H11N", "inchi": "InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3", "iupacName": "butan-2-amine", "pubchem": "24874", "smiles": "CCC(C)N", "inchikey": "BHRZNVHARXXAHW-UHFFFAOYSA-N", "seeAlso": "compound:24874", "inScheme": "conceptscheme:chemische_stof", "notation": "secC4yAe", "prefLabel": "sec-butylamine" }, { "id": "concept:BHWVLZJTVIYLIV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "70362-50-4", "formula": "C12H6Cl4", "inchi": "InChI=1S/C12H6Cl4/c13-9-3-1-7(2-4-9)8-5-10(14)12(16)11(15)6-8/h1-6H", "iupacName": "1,2,3-trichloro-5-(4-chlorophenyl)benzene", "pubchem": "51043", "smiles": "C1=CC(=CC=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl", "inchikey": "BHWVLZJTVIYLIV-UHFFFAOYSA-N", "comment": "VLAR III (D3) 'dioxineachtige PCB's'", "seeAlso": "compound:51043", "altLabel": [ "3,4,4',5-tetrachloorbifenyl (pcb81)", "3,4,4',5-tetrachlorobifenyl", "pcb 81" ], "closeMatch": [ "wise:CAS_70362-50-4", "concept:BHWVLZJTVIYLIV-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_70362-50-4", "concept:BHWVLZJTVIYLIV-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_70362-50-4", "concept:BHWVLZJTVIYLIV-UHFFFAOYSA-N" ], "notation": "PCB81", "prefLabel": "PCB 81", "semanticRelation": [ "wise:CAS_70362-50-4", "concept:BHWVLZJTVIYLIV-UHFFFAOYSA-N" ] }, { "id": "concept:BHYQWBKCXBXPKM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "134376-16-2", "19186-97-1", "36483-58-6" ], "formula": "C15H24Br9O4P", "inchi": "InChI=1S/C15H24Br9O4P/c16-1-13(2-17,3-18)10-26-29(25,27-11-14(4-19,5-20)6-21)28-12-15(7-22,8-23)9-24/h1-12H2", "iupacName": "tris[3-bromo-2,2-bis(bromomethyl)propyl] phosphate", "pubchem": "3015044", "smiles": "C(C(CBr)(CBr)CBr)OP(=O)(OCC(CBr)(CBr)CBr)OCC(CBr)(CBr)CBr", "inchikey": "BHYQWBKCXBXPKM-UHFFFAOYSA-N", "seeAlso": "compound:3015044", "inScheme": "conceptscheme:chemische_stof", "notation": "trisTBrnoC5y", "prefLabel": "tris(tribroomneopentyl)fosfaat" }, { "id": "concept:BHZWBQPHPLFZSV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "56634-95-8", "formula": "C14H15Br2NO2", "inchi": "InChI=1S/C14H15Br2NO2/c1-2-3-4-5-6-13(18)19-14-11(15)7-10(9-17)8-12(14)16/h7-8H,2-6H2,1H3", "iupacName": "(2,6-dibromo-4-cyanophenyl) heptanoate", "pubchem": "62119", "smiles": "CCCCCCC(=O)OC1=C(C=C(C=C1Br)C#N)Br", "inchikey": "BHZWBQPHPLFZSV-UHFFFAOYSA-N", "seeAlso": "compound:62119", "inScheme": "conceptscheme:chemische_stof", "notation": "BrOxnHpnat", "prefLabel": "bromoxynil heptanoaat" }, { "id": "concept:BIJNHUAPTJVVNQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "5315-79-7", "63021-84-1" ], "formula": "C16H10O", "inchi": "InChI=1S/C16H10O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17H", "iupacName": "Pyren-1-ol", "pubchem": "21387", "smiles": "C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)O", "inchikey": "BIJNHUAPTJVVNQ-UHFFFAOYSA-N", "seeAlso": "compound:21387", "inScheme": "conceptscheme:chemische_stof", "notation": "1HOxPyr", "prefLabel": "1-hydroxypyreen" }, { "id": "concept:BIWJNBZANLAXMG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12789-03-6", "17436-70-3", "22212-52-8", "26703-86-6", "28140-46-7", "28181-89-7", "33442-85-2", "39400-80-1", "5103-71-9", "5103-74-2", "52002-35-4", "52917-96-1", "53637-13-1", "57-74-9", "67672-92-8" ], "formula": "C10H6Cl8", "inchi": "InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2", "iupacName": "1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]dec-8-ene", "pubchem": "5993", "smiles": "C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "BIWJNBZANLAXMG-UHFFFAOYSA-N", "seeAlso": "compound:5993", "altLabel": [ "cis-chloordaan trans-chloordaan", "cis-chloordaan", "trans-chloordaan" ], "closeMatch": [ "wise:CAS_5103-71-9", "wise:CAS_5103-74-2", "wise:CAS_57-74-9", "concept:BIWJNBZANLAXMG-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_5103-71-9", "wise:CAS_5103-74-2", "wise:CAS_57-74-9", "concept:BIWJNBZANLAXMG-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_5103-71-9", "wise:CAS_5103-74-2", "wise:CAS_57-74-9", "concept:BIWJNBZANLAXMG-UHFFFAOYSA-N" ], "notation": [ "Cldn", "cCldn", "tCldn" ], "prefLabel": "chloordaan", "semanticRelation": [ "wise:CAS_5103-71-9", "wise:CAS_5103-74-2", "wise:CAS_57-74-9", "concept:BIWJNBZANLAXMG-UHFFFAOYSA-N" ] }, { "id": "concept:BIXZHMJUSMUDOQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "58916-70-4", "99-30-9" ], "formula": "C6H4Cl2N2O2", "inchi": "InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2", "iupacName": "2,6-Dichloro-4-nitroaniline", "pubchem": "7430", "smiles": "C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-]", "inchikey": "BIXZHMJUSMUDOQ-UHFFFAOYSA-N", "seeAlso": "compound:7430", "closeMatch": [ "wise:CAS_99-30-9", "concept:BIXZHMJUSMUDOQ-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_99-30-9", "concept:BIXZHMJUSMUDOQ-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_99-30-9", "concept:BIXZHMJUSMUDOQ-UHFFFAOYSA-N" ], "notation": "26DCl4NO2An", "prefLabel": "2,6-dichloor-4-nitroaniline", "semanticRelation": [ "wise:CAS_99-30-9", "concept:BIXZHMJUSMUDOQ-UHFFFAOYSA-N" ] }, { "id": "concept:BJLRAKFWOUAROE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "2500-83-6", "38621-99-7" ], "formula": "C12H16O2", "inchi": "InChI=1S/C12H16O2/c1-7(13)14-12-6-8-5-11(12)10-4-2-3-9(8)10/h2,4,8-12H,3,5-6H2,1H3", "iupacName": "8-tricyclo[5.2.1.02,6]dec-4-enyl acetate", "pubchem": "98478", "smiles": "CC(=O)OC1CC2CC1C3C2CC=C3", "inchikey": "BJLRAKFWOUAROE-UHFFFAOYSA-N", "seeAlso": "compound:98478", "inScheme": "conceptscheme:chemische_stof", "notation": "DDPA", "prefLabel": "verdyl acetaat" }, { "id": "concept:BJNCSIWIMCWIMS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "141074-63-7", "formula": "C15HF29O2", "inchi": "InChI=1S/C15HF29O2/c16-2(17,1(45)46)3(18,19)4(20,21)5(22,23)6(24,25)7(26,27)8(28,29)9(30,31)10(32,33)11(34,35)12(36,37)13(38,39)14(40,41)15(42,43)44/h(H,45,46)", "iupacName": "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-nonacosafluoropentadecanoic acid", "pubchem": "12731198", "smiles": "C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O", "inchikey": "BJNCSIWIMCWIMS-UHFFFAOYSA-N", "seeAlso": "compound:12731198", "inScheme": "conceptscheme:chemische_stof", "notation": "PFPeDA", "prefLabel": "perfluor-n-pentadecaanzuur" }, { "id": "concept:BJQHLKABXJIVAM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "117-81-7", "126639-29-0", "137718-37-7", "15495-94-0", "205180-59-2", "275818-89-8", "40120-69-2", "50885-87-5", "8033-53-2", "82208-43-3" ], "formula": "C24H38O4", "inchi": "InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3", "iupacName": "bis(2-ethylhexyl) benzene-1,2-dicarboxylate", "pubchem": "8343", "smiles": "CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC", "inchikey": "BJQHLKABXJIVAM-UHFFFAOYSA-N", "seeAlso": "compound:8343", "altLabel": [ "bis(2-ethylhexyl)ftalaat (DEHP)", "bis-(2-ethylhexyl)-ftalaat", "di(2-ethylhexyl)-ftalaat (dehp)" ], "closeMatch": [ "wise:CAS_117-81-7", "concept:BJQHLKABXJIVAM-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_117-81-7", "concept:BJQHLKABXJIVAM-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_117-81-7", "concept:BJQHLKABXJIVAM-UHFFFAOYSA-N" ], "notation": "DEHP", "prefLabel": "bis(2-ethylhexyl)ftalaat (dehp)", "semanticRelation": [ "wise:CAS_117-81-7", "concept:BJQHLKABXJIVAM-UHFFFAOYSA-N" ] }, { "id": "concept:BKAYSPSVVJBHHK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14088-71-2", "formula": "C16H14Cl2O", "inchi": "InChI=1S/C16H14Cl2O/c17-14-7-3-12(4-8-14)16(19,11-1-2-11)13-5-9-15(18)10-6-13/h3-11,19H,1-2H2", "iupacName": "bis(4-chlorophenyl)-cyclopropylmethanol", "pubchem": "26450", "smiles": "C1CC1C(C2=CC=C(C=C2)Cl)(C3=CC=C(C=C3)Cl)O", "inchikey": "BKAYSPSVVJBHHK-UHFFFAOYSA-N", "seeAlso": "compound:26450", "inScheme": "conceptscheme:chemische_stof", "notation": "proclnl", "prefLabel": "proclonol" }, { "id": "concept:BKIMMITUMNQMOS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "111-84-2", "61193-19-9" ], "formula": "C9H20", "inchi": "InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3", "iupacName": "Nonane", "pubchem": "8141", "smiles": "CCCCCCCCC", "inchikey": "BKIMMITUMNQMOS-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2 'paraffinische koolwaterstoffen (behalve methaan)'", "seeAlso": "compound:8141", "altLabel": "nonaan", "inScheme": "conceptscheme:chemische_stof", "notation": "C9a", "prefLabel": "n-nonaan" }, { "id": "concept:BKIXWRBZCQEZAQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "91538-84-0", "formula": "C12H2Cl6O", "inchi": "InChI=1S/C12H2Cl6O/c13-3-1-4(14)6-5(2-3)19-12-7(6)8(15)9(16)10(17)11(12)18/h1-2H", "iupacName": "1,2,3,4,7,9-HEXACHLORODIBENZOFURAN", "pubchem": "56262", "smiles": "C1=C(C=C(C2=C1OC3=C2C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "BKIXWRBZCQEZAQ-UHFFFAOYSA-N", "seeAlso": "compound:56262", "inScheme": "conceptscheme:chemische_stof", "notation": "PCDF119", "prefLabel": "1,2,3,4,7,9-hexachloordibenzofuraan" }, { "id": "concept:BKVIYDNLLOSFOA-OIOBTWANSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15064-65-0", "formula": "Tl", "inchi": "InChI=1S/Tl/i1-3", "iupacName": "thallium-201", "pubchem": "5461982", "smiles": "[Tl]", "inchikey": "BKVIYDNLLOSFOA-OIOBTWANSA-N", "seeAlso": "compound:5461982", "inScheme": "conceptscheme:chemische_stof", "notation": "Tl201", "prefLabel": "thallium 201" }, { "id": "concept:BKVIYDNLLOSFOA-RNFDNDRNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14913-50-9", "formula": "Tl", "inchi": "InChI=1S/Tl/i1+4", "iupacName": "thallium-208", "pubchem": "6335611", "smiles": "[Tl]", "inchikey": "BKVIYDNLLOSFOA-RNFDNDRNSA-N", "seeAlso": "compound:6335611", "inScheme": "conceptscheme:chemische_stof", "notation": "Tl208", "prefLabel": "thallium 208" }, { "id": "concept:BKVIYDNLLOSFOA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "113835-49-7", "7440-28-0", "82870-81-3" ], "formula": "Tl", "inchi": "InChI=1S/Tl", "iupacName": "THALLIUM", "pubchem": "5359464", "smiles": "[Tl]", "inchikey": "BKVIYDNLLOSFOA-UHFFFAOYSA-N", "comment": [ "VLAR II (D5) 'thallium en thalliumverbindingen, uitgedrukt als thallium'", "VLAR II bijl. 2.5.2 'thallium'", "VLAR II bijl. 4.4.2 'thallium en zijn verbindingen, uitgedrukt in Se'", "VLAR III (D3) 'thallium en de verbindingen daarvan, uitgedrukt als thallium (Tl)", "VLAR III (D3, diverse art) 'Tl'" ], "seeAlso": "compound:5359464", "closeMatch": [ "wise:CAS_7440-28-0", "concept:BKVIYDNLLOSFOA-UHFFFAOYSA-N" ], "definition": "thallium en thalliumverbindingen, uitgedrukt als thallium (Tl)", "exactMatch": [ "wise:CAS_7440-28-0", "concept:BKVIYDNLLOSFOA-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_7440-28-0", "concept:BKVIYDNLLOSFOA-UHFFFAOYSA-N" ], "notation": "Tl", "note": "thallium en thalliumverbindingen, uitgedrukt als thallium (Tl)", "prefLabel": "thallium", "semanticRelation": [ "wise:CAS_7440-28-0", "concept:BKVIYDNLLOSFOA-UHFFFAOYSA-N" ] }, { "id": "concept:BKVIYDNLLOSFOA-YPZZEJLDSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15720-57-7", "formula": "Tl", "inchi": "InChI=1S/Tl/i1-2", "iupacName": "thallium-202", "pubchem": "6337071", "smiles": "[Tl]", "inchikey": "BKVIYDNLLOSFOA-YPZZEJLDSA-N", "seeAlso": "compound:6337071", "inScheme": "conceptscheme:chemische_stof", "notation": "Tl202", "prefLabel": "thallium 202" }, { "id": "concept:BKVJOVPVLOJPKJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2497-06-5", "formula": "C8H19O4PS3", "inchi": "InChI=1S/C8H19O4PS3/c1-4-11-13(14,12-5-2)15-7-8-16(9,10)6-3/h4-8H2,1-3H3", "iupacName": "diethoxy-(2-ethylsulfonylethylsulfanyl)-sulfanylidenephosphorane", "pubchem": "17241", "smiles": "CCOP(=S)(OCC)SCCS(=O)(=O)CC", "inchikey": "BKVJOVPVLOJPKJ-UHFFFAOYSA-N", "seeAlso": "compound:17241", "inScheme": "conceptscheme:chemische_stof", "notation": "Dsftsfn", "prefLabel": "disulfoton-sulfon" }, { "id": "concept:BLFLLBZGZJTVJG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "71123-91-6", "94-09-7" ], "formula": "C9H11NO2", "inchi": "InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3", "iupacName": "Ethyl 4-aminobenzoate", "pubchem": "2337", "smiles": "CCOC(=O)C1=CC=C(C=C1)N", "inchikey": "BLFLLBZGZJTVJG-UHFFFAOYSA-N", "seeAlso": "compound:2337", "inScheme": "conceptscheme:chemische_stof", "notation": "benzcine", "prefLabel": "benzocaine" }, { "id": "concept:BLXVTZPGEOGTGG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "20427-84-3", "9016-45-9" ], "formula": "C19H32O3", "inchi": "InChI=1S/C19H32O3/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)22-17-16-21-15-14-20/h10-13,20H,2-9,14-17H2,1H3", "iupacName": "2-[2-(4-Nonylphenoxy)ethoxy]ethanol", "pubchem": "24773", "smiles": "CCCCCCCCCC1=CC=C(C=C1)OCCOCCO", "inchikey": "BLXVTZPGEOGTGG-UHFFFAOYSA-N", "seeAlso": "compound:24773", "altLabel": "nonylfenolmonoethoxylaat", "inScheme": "conceptscheme:chemische_stof", "notation": [ "224C9yfOxC2o", "NPEO1" ], "prefLabel": "2-(2-(4-nonylfenoxy)ethoxy)ethanol" }, { "id": "concept:BMIPMKQAAJKBKP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "137-17-7", "formula": "C9H13N", "inchi": "InChI=1S/C9H13N/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,10H2,1-3H3", "iupacName": "2,4,5-Trimethylaniline", "pubchem": "8717", "smiles": "CC1=CC(=C(C=C1C)N)C", "inchikey": "BMIPMKQAAJKBKP-UHFFFAOYSA-N", "seeAlso": "compound:8717", "inScheme": "conceptscheme:chemische_stof", "notation": "245TC1yAn", "prefLabel": "2,4,5-trimethylaniline" }, { "id": "concept:BMLIZLVNXIYGCK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "150-68-5", "formula": "C9H11ClN2O", "inchi": "InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)", "iupacName": "3-(4-Chlorophenyl)-1,1-dimethylurea", "pubchem": "8800", "smiles": "CN(C)C(=O)NC1=CC=C(C=C1)Cl", "inchikey": "BMLIZLVNXIYGCK-UHFFFAOYSA-N", "seeAlso": "compound:8800", "closeMatch": [ "wise:CAS_150-68-5", "concept:BMLIZLVNXIYGCK-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_150-68-5", "concept:BMLIZLVNXIYGCK-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_150-68-5", "concept:BMLIZLVNXIYGCK-UHFFFAOYSA-N" ], "notation": "monrn", "prefLabel": "monuron", "semanticRelation": [ "wise:CAS_150-68-5", "concept:BMLIZLVNXIYGCK-UHFFFAOYSA-N" ] }, { "id": "concept:BMTAFVWTTFSTOG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2008-41-5", "formula": "C11H23NOS", "inchi": "InChI=1S/C11H23NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3", "iupacName": "S-ethyl (bis(2-methylpropyl)amino)methanethioate", "pubchem": "16181", "smiles": "CCSC(=O)N(CC(C)C)CC(C)C", "inchikey": "BMTAFVWTTFSTOG-UHFFFAOYSA-N", "seeAlso": "compound:16181", "inScheme": "conceptscheme:chemische_stof", "notation": "C4yat", "prefLabel": "butylaat" }, { "id": "concept:BMXXSXQVMCXGJM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1893-33-0", "2448-68-2" ], "formula": "C21H32Cl2FN3O2", "inchi": "InChI=1S/C21H30FN3O2.2ClH/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25;;/h6-9H,1-5,10-16H2,(H2,23,27);2*1H", "iupacName": "1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide dichloride", "pubchem": "17139", "smiles": "C1CC[NH+](CC1)C2(CC[NH+](CC2)CCCC(=O)C3=CC=C(C=C3)F)C(=O)N.[Cl-].[Cl-]", "inchikey": "BMXXSXQVMCXGJM-UHFFFAOYSA-N", "seeAlso": "compound:17139", "inScheme": "conceptscheme:chemische_stof", "notation": "pipprn", "prefLabel": "pipamperon" }, { "id": "concept:BNCADMBVWNPPIZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11098-24-1", "174805-33-5", "3089-11-0", "37331-82-1", "66565-50-2" ], "formula": "C15H30N6O6", "inchi": "InChI=1S/C15H30N6O6/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6/h7-12H2,1-6H3", "iupacName": "N2,N2,N4,N4,N6,N6-hexakis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine", "pubchem": "62479", "smiles": "COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC", "inchikey": "BNCADMBVWNPPIZ-UHFFFAOYSA-N", "seeAlso": "compound:62479", "inScheme": "conceptscheme:chemische_stof", "notation": "HxkC1oxC1yml", "prefLabel": "hexakis(methoxymethyl)melamine" }, { "id": "concept:BNIXVQGCZULYKV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "76-01-7", "formula": "C2HCl5", "inchi": "InChI=1S/C2HCl5/c3-1(4)2(5,6)7/h1H", "iupacName": "1,1,1,2,2-pentachloroethane", "pubchem": "6419", "smiles": "C(C(Cl)(Cl)Cl)(Cl)Cl", "inchikey": "BNIXVQGCZULYKV-UHFFFAOYSA-N", "seeAlso": "compound:6419", "inScheme": "conceptscheme:chemische_stof", "notation": "PeClC2a", "prefLabel": "pentachloorethaan" }, { "id": "concept:BNWJOHGLIBDBOB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "607-91-0", "formula": "C11H12O3", "inchi": "InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3", "iupacName": "4-methoxy-6-prop-2-enyl-1,3-benzodioxole", "pubchem": "4276", "smiles": "COC1=CC(=CC2=C1OCO2)CC=C", "inchikey": "BNWJOHGLIBDBOB-UHFFFAOYSA-N", "seeAlso": "compound:4276", "inScheme": "conceptscheme:chemische_stof", "notation": "6all4C1ox13B", "prefLabel": "6-allyl-4-methoxy-1,3-benzodioxol" }, { "id": "concept:BODRLKRKPXBDBN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "140237-16-7", "201404-81-1", "3452-97-9" ], "formula": "C9H20O", "inchi": "InChI=1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3", "iupacName": "3,5,5-Trimethylhexan-1-ol", "pubchem": "18938", "smiles": "CC(CCO)CC(C)(C)C", "inchikey": "BODRLKRKPXBDBN-UHFFFAOYSA-N", "seeAlso": "compound:18938", "inScheme": "conceptscheme:chemische_stof", "notation": "355TC1y1C6ol", "prefLabel": "3,5,5-trimethyl-1-hexanol" }, { "id": "concept:BOEGTKLJZSQCCD-UEKVPHQBSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "50370-12-2", "formula": "C16H17N3O5S", "inchi": "InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1", "iupacName": "(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid", "pubchem": "47965", "smiles": "CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O", "inchikey": "BOEGTKLJZSQCCD-UEKVPHQBSA-N", "seeAlso": "compound:47965", "inScheme": "conceptscheme:chemische_stof", "notation": "cefdxl", "prefLabel": "cefadroxil" }, { "id": "concept:BOFHKBLZOYVHSI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "299-86-5", "formula": "C12H19ClNO3P", "inchi": "InChI=1S/C12H19ClNO3P/c1-12(2,3)9-6-7-11(10(13)8-9)17-18(15,14-4)16-5/h6-8H,1-5H3,(H,14,15)", "iupacName": "N-[(4-tert-butyl-2-chlorophenoxy)-methoxyphosphoryl]methanamine", "pubchem": "9300", "smiles": "CC(C)(C)C1=CC(=C(C=C1)OP(=O)(NC)OC)Cl", "inchikey": "BOFHKBLZOYVHSI-UHFFFAOYSA-N", "seeAlso": "compound:9300", "inScheme": "conceptscheme:chemische_stof", "notation": "crfmt", "prefLabel": "crufomaat" }, { "id": "concept:BOSMZFBHAYFUBJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1330-78-5", "78-32-0" ], "formula": "C21H21O4P", "inchi": "InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3", "iupacName": "tris(4-methylphenyl) phosphate", "pubchem": "6529", "smiles": "CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C", "inchikey": "BOSMZFBHAYFUBJ-UHFFFAOYSA-N", "seeAlso": "compound:6529", "altLabel": "tri-p-cresylfosfaat", "inScheme": "conceptscheme:chemische_stof", "notation": [ "TcsPO4", "TpcsPO4" ], "prefLabel": "tricresylfosfaat" }, { "id": "concept:BOTWFXYSPFMFNR-HMMYKYKNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "102608-53-7", "formula": "C20H40O", "inchi": "InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+", "iupacName": "['(E)-3,7,11,15-tetramethylhexadec-2-en-1-ol', '3,7,11,15-Tetramethylhexadec-2-en-1-ol']", "pubchem": "5366244", "smiles": "CC(C)CCCC(C)CCCC(C)CCCC(=CCO)C", "inchikey": "BOTWFXYSPFMFNR-HMMYKYKNSA-N", "seeAlso": "compound:5366244", "inScheme": "conceptscheme:chemische_stof", "notation": "371115T4C1y2", "prefLabel": "3,7,11,15-tetramethyl-2-hexadecen-1-ol" }, { "id": "concept:BOTWFXYSPFMFNR-PYDDKJGSSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "150-86-7", "5016-81-9", "7541-49-3" ], "formula": "C20H40O", "inchi": "InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1", "iupacName": "(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol", "pubchem": "5280435", "smiles": "CC(C)CCCC(C)CCCC(C)CCCC(=CCO)C", "inchikey": "BOTWFXYSPFMFNR-PYDDKJGSSA-N", "seeAlso": "compound:5280435", "inScheme": "conceptscheme:chemische_stof", "notation": "fytl", "prefLabel": "fytol" }, { "id": "concept:BOUGCJDAQLKBQH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2837-89-0", "formula": "C2HClF4", "inchi": "InChI=1S/C2HClF4/c3-1(4)2(5,6)7/h1H", "iupacName": "2-CHLORO-1,1,1,2-TETRAFLUOROETHANE", "pubchem": "17822", "smiles": "C(C(F)(F)F)(F)Cl", "inchikey": "BOUGCJDAQLKBQH-UHFFFAOYSA-N", "seeAlso": "compound:17822", "inScheme": "conceptscheme:chemische_stof", "notation": "HCFK124", "prefLabel": "2-chloor-1,1,1,2-tetrafluorethaan" }, { "id": "concept:BPFYOAJNDMUVBL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "115550-35-1", "formula": "C17H19FN4O4", "inchi": "InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25)", "iupacName": "7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid", "pubchem": "60651", "smiles": "CN1CCN(CC1)C2=C(C=C3C4=C2OCN(N4C=C(C3=O)C(=O)O)C)F", "inchikey": "BPFYOAJNDMUVBL-UHFFFAOYSA-N", "seeAlso": "compound:60651", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "marbofloxacine" }, { "id": "concept:BPMVRAQIQQEBLN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "39310-25-3", "6804-07-5" ], "formula": "C11H10N4O4", "inchi": "InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7,18H,1H3", "iupacName": "['methyl N-[(E)-(1-hydroxy-4-oxidoquinoxalin-4-ium-2-ylidene)methyl]iminocarbamate', 'methyl N-[(Z)-(1-hydroxy-4-oxidoquinoxalin-4-ium-2-ylidene)methyl]iminocarbamate', 'methyl N-[(1-hydroxy-4-oxidoquinoxalin-4-ium-2-ylidene)methylimino]carbamate']", "pubchem": "2553", "smiles": "COC(=O)N=NC=C1C=[N+](C2=CC=CC=C2N1O)[O-]", "inchikey": "BPMVRAQIQQEBLN-UHFFFAOYSA-N", "seeAlso": "compound:2553", "inScheme": "conceptscheme:chemische_stof", "notation": "carbdx", "prefLabel": "carbadox" }, { "id": "concept:BPRHUIZQVSMCRT-YXWZHEERSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "287714-41-4", "formula": "C22H28FN3O6S", "inchi": "InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1", "iupacName": "(E,3R,5R)-7-[4-(4-fluorophenyl)-2-(methyl-methylsulfonylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid", "pubchem": "6439133", "smiles": "CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C", "inchikey": "BPRHUIZQVSMCRT-YXWZHEERSA-N", "seeAlso": "compound:6439133", "inScheme": "conceptscheme:chemische_stof", "notation": "rosvstne", "prefLabel": "rosuvastatine" }, { "id": "concept:BPRYUXCVCCNUFE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "527-60-6", "formula": "C9H12O", "inchi": "InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3", "iupacName": "2,4,6-TRIMETHYLPHENOL", "pubchem": "10698", "smiles": "CC1=CC(=C(C(=C1)C)O)C", "inchikey": "BPRYUXCVCCNUFE-UHFFFAOYSA-N", "seeAlso": "compound:10698", "inScheme": "conceptscheme:chemische_stof", "notation": "246TC1yFol", "prefLabel": "2,4,6-trimethylfenol" }, { "id": "concept:BQCADISMDOOEFD-AKLPVKDBSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15760-04-0", "formula": "Ag", "inchi": "InChI=1S/Ag/i1+3", "iupacName": "silver-111", "pubchem": "161148", "smiles": "[Ag]", "inchikey": "BQCADISMDOOEFD-AKLPVKDBSA-N", "seeAlso": "compound:161148", "inScheme": "conceptscheme:chemische_stof", "notation": "Ag111", "prefLabel": "zilver 111" }, { "id": "concept:BQCADISMDOOEFD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12553-68-3", "15046-91-0", "7440-22-4", "87354-45-8", "87370-84-1" ], "formula": "Ag", "inchi": "InChI=1S/Ag", "iupacName": "Silver", "pubchem": "23954", "smiles": "[Ag]", "inchikey": "BQCADISMDOOEFD-UHFFFAOYSA-N", "seeAlso": "compound:23954", "closeMatch": [ "wise:CAS_7440-22-4", "concept:BQCADISMDOOEFD-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_7440-22-4", "concept:BQCADISMDOOEFD-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_7440-22-4", "concept:BQCADISMDOOEFD-UHFFFAOYSA-N" ], "notation": "Ag", "prefLabel": "zilver", "semanticRelation": [ "wise:CAS_7440-22-4", "concept:BQCADISMDOOEFD-UHFFFAOYSA-N" ] }, { "id": "concept:BQENMISTWGTJIJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "70424-69-0", "formula": "C12H5Cl5", "inchi": "InChI=1S/C12H5Cl5/c13-7-3-1-2-6(4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H", "iupacName": "1,2,3,4-tetrachloro-5-(3-chlorophenyl)benzene", "pubchem": "51075", "smiles": "C1=CC(=CC(=C1)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl", "inchikey": "BQENMISTWGTJIJ-UHFFFAOYSA-N", "seeAlso": "compound:51075", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB107", "prefLabel": "2,3,3',4,5-pentachloorbifenyl" }, { "id": "concept:BQFCCUSDZLKBJG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "42740-50-1", "formula": "C12H2Cl8", "inchi": "InChI=1S/C12H2Cl8/c13-4-2-6(15)9(17)11(19)7(4)3-1-5(14)10(18)12(20)8(3)16/h1-2H", "iupacName": "1,2,3,4-tetrachloro-5-(2,3,4,6-tetrachlorophenyl)benzene", "pubchem": "39253", "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl", "inchikey": "BQFCCUSDZLKBJG-UHFFFAOYSA-N", "seeAlso": "compound:39253", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB196", "prefLabel": "2,2',3,3',4,4',5,6'-octachloorbifenyl" }, { "id": "concept:BQOFWKZOCNGFEC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "116783-27-8", "13466-78-9", "74806-04-5" ], "formula": "C10H16", "inchi": "InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3", "iupacName": "3,7,7-trimethylbicyclo[4.1.0]hept-3-ene", "pubchem": "26049", "smiles": "CC1=CCC2C(C1)C2(C)C", "inchikey": "BQOFWKZOCNGFEC-UHFFFAOYSA-N", "seeAlso": "compound:26049", "inScheme": "conceptscheme:chemische_stof", "notation": "3carn", "prefLabel": "3-careen" }, { "id": "concept:BQYJATMQXGBDHF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "119446-68-3", "formula": "C19H17Cl2N3O3", "inchi": "InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3", "iupacName": "1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole", "pubchem": "86173", "smiles": "CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl", "inchikey": "BQYJATMQXGBDHF-UHFFFAOYSA-N", "seeAlso": "compound:86173", "inScheme": "conceptscheme:chemische_stof", "notation": "Dfncnzl", "prefLabel": "difenoconazool" }, { "id": "concept:BRCGUTSVMPKEKH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "7529-52-4", "formula": "C12H22Sn", "inchi": "InChI=1S/2C6H11.Sn/c2*1-2-4-6-5-3-1;/h2*1H,2-6H2;", "iupacName": "dicyclohexyltin", "pubchem": "424215", "smiles": "C1CCC(CC1)[Sn]C2CCCCC2", "inchikey": "BRCGUTSVMPKEKH-UHFFFAOYSA-N", "seeAlso": "compound:424215", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "dicyclohexyltin" }, { "id": "concept:BRLQWZUYTZBJKN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "106-89-8", "109351-74-8", "13403-37-7", "36250-81-4", "56227-39-5", "6806-86-6", "9009-12-5" ], "formula": "C3H5ClO", "inchi": "InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2", "iupacName": "2-(Chloromethyl)oxirane", "pubchem": "7835", "smiles": "C1C(O1)CCl", "inchikey": "BRLQWZUYTZBJKN-UHFFFAOYSA-N", "comment": "VLAREM II bijlage 4.4.2", "seeAlso": "compound:7835", "altLabel": [ "1-chloor-2,3-epoxypropaan(epichloorhydrine)", "epichloorhydrine" ], "closeMatch": [ "wise:CAS_106-89-8", "concept:BRLQWZUYTZBJKN-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_106-89-8", "concept:BRLQWZUYTZBJKN-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_106-89-8", "concept:BRLQWZUYTZBJKN-UHFFFAOYSA-N" ], "notation": "epClhdne", "prefLabel": "1-chloor-2,3-epoxypropaan (epichloorhydrine)", "semanticRelation": [ "wise:CAS_106-89-8", "concept:BRLQWZUYTZBJKN-UHFFFAOYSA-N" ] }, { "id": "concept:BRPSAOUFIJSKOT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "27134-27-6", "608-27-5" ], "formula": "C6H5Cl2N", "inchi": "InChI=1S/C6H5Cl2N/c7-4-2-1-3-5(9)6(4)8/h1-3H,9H2", "iupacName": "2,3-Dichloroaniline", "pubchem": "11844", "smiles": "C1=CC(=C(C(=C1)Cl)Cl)N", "inchikey": "BRPSAOUFIJSKOT-UHFFFAOYSA-N", "seeAlso": "compound:11844", "closeMatch": [ "wise:CAS_608-27-5", "concept:BRPSAOUFIJSKOT-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_608-27-5", "concept:BRPSAOUFIJSKOT-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_608-27-5", "concept:BRPSAOUFIJSKOT-UHFFFAOYSA-N" ], "notation": "23DClAn", "prefLabel": "2,3-dichlooraniline", "semanticRelation": [ "wise:CAS_608-27-5", "concept:BRPSAOUFIJSKOT-UHFFFAOYSA-N" ] }, { "id": "concept:BRWIZMBXBAOCCF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "79-19-6", "formula": "CH5N3S", "inchi": "InChI=1S/CH5N3S/c2-1(5)4-3/h3H2,(H3,2,4,5)", "iupacName": "aminothiourea", "pubchem": "6583", "smiles": "C(=NN)(N)S", "inchikey": "BRWIZMBXBAOCCF-UHFFFAOYSA-N", "seeAlso": "compound:6583", "inScheme": "conceptscheme:chemische_stof", "notation": "tosmcbzde", "prefLabel": "thiosemicarbazide" }, { "id": "concept:BSBSDQUZDZXGFN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "115-93-5", "formula": "C8H12NO5PS2", "inchi": "InChI=1S/C8H12NO5PS2/c1-12-15(16,13-2)14-7-3-5-8(6-4-7)17(9,10)11/h3-6H,1-2H3,(H2,9,10,11)", "iupacName": "4-dimethoxyphosphinothioyloxybenzenesulfonamide", "pubchem": "8293", "smiles": "COP(=S)(OC)OC1=CC=C(C=C1)S(=O)(=O)N", "inchikey": "BSBSDQUZDZXGFN-UHFFFAOYSA-N", "seeAlso": "compound:8293", "inScheme": "conceptscheme:chemische_stof", "notation": "cytoat", "prefLabel": "cythioaat" }, { "id": "concept:BSKHPKMHTQYZBB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "109-06-8", "45505-34-8", "52962-96-6", "82005-07-0" ], "formula": "C6H7N", "inchi": "InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3", "iupacName": "2-Methylpyridine", "pubchem": "7975", "smiles": "CC1=CC=CC=N1", "inchikey": "BSKHPKMHTQYZBB-UHFFFAOYSA-N", "seeAlso": "compound:7975", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1yprdne", "prefLabel": "2-methylpyridine" }, { "id": "concept:BSWWXRFVMJHFBN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "118-79-6", "formula": "C6H3Br3O", "inchi": "InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H", "iupacName": "2,4,6-Tribromophenol", "pubchem": "1483", "smiles": "C1=C(C=C(C(=C1Br)O)Br)Br", "inchikey": "BSWWXRFVMJHFBN-UHFFFAOYSA-N", "seeAlso": "compound:1483", "inScheme": "conceptscheme:chemische_stof", "notation": "246TBrFol", "prefLabel": "2,4,6-tribroomfenol" }, { "id": "concept:BSYNRYMUTXBXSQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11126-35-5", "11126-37-7", "2349-94-2", "26914-13-6", "50-78-2", "98201-60-6" ], "formula": "C9H8O4", "inchi": "InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)", "iupacName": "2-acetyloxybenzoic acid", "pubchem": "2244", "smiles": "CC(=O)OC1=CC=CC=C1C(=O)O", "inchikey": "BSYNRYMUTXBXSQ-UHFFFAOYSA-N", "seeAlso": "compound:2244", "inScheme": "conceptscheme:chemische_stof", "notation": "asprne", "prefLabel": "aspirine" }, { "id": "concept:BTAGRXWGMYTPBY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11096-82-5", "38380-07-3" ], "formula": "C12H4Cl6", "inchi": "InChI=1S/C12H4Cl6/c13-7-3-1-5(9(15)11(7)17)6-2-4-8(14)12(18)10(6)16/h1-4H", "iupacName": "1,2,3-trichloro-4-(2,3,4-trichlorophenyl)benzene", "pubchem": "38018", "smiles": "C1=CC(=C(C(=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "BTAGRXWGMYTPBY-UHFFFAOYSA-N", "seeAlso": "compound:38018", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB128", "prefLabel": "2,2',3,3',4,4'-hexachloorbifenyl" }, { "id": "concept:BTANRVKWQNVYAZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "15892-23-6", "4221-99-2", "78-92-2" ], "formula": "C4H10O", "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3", "iupacName": "Butan-2-ol", "pubchem": "6568", "smiles": "CCC(C)O", "inchikey": "BTANRVKWQNVYAZ-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2 'alkylalcohol'", "seeAlso": "compound:6568", "altLabel": "s-butanol", "inScheme": "conceptscheme:chemische_stof", "notation": "2C4ol", "prefLabel": "2-butanol" }, { "id": "concept:BTFJIXJJCSYFAL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "28679-05-2", "629-96-9" ], "formula": "C20H42O", "inchi": "InChI=1S/C20H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h21H,2-20H2,1H3", "iupacName": "Icosan-1-ol", "pubchem": "12404", "smiles": "CCCCCCCCCCCCCCCCCCCCO", "inchikey": "BTFJIXJJCSYFAL-UHFFFAOYSA-N", "seeAlso": "compound:12404", "inScheme": "conceptscheme:chemische_stof", "notation": "1C20ol", "prefLabel": "1-eicosanol" }, { "id": "concept:BTFQKIATRPGRBS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "529-20-4", "formula": "C8H8O", "inchi": "InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3", "iupacName": "2-Methylbenzaldehyde", "pubchem": "10722", "smiles": "CC1=CC=CC=C1C=O", "inchikey": "BTFQKIATRPGRBS-UHFFFAOYSA-N", "seeAlso": "compound:10722", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1yBenAh", "prefLabel": "2-methyl-benzaldehyde" }, { "id": "concept:BTGRAWJCKBQKAO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "111-69-3", "68411-90-5", "68511-79-5" ], "formula": "C6H8N2", "inchi": "InChI=1S/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2", "iupacName": "Hexanedinitrile", "pubchem": "8128", "smiles": "C(CCC#N)CC#N", "inchikey": "BTGRAWJCKBQKAO-UHFFFAOYSA-N", "seeAlso": "compound:8128", "inScheme": "conceptscheme:chemische_stof", "notation": "adpntl", "prefLabel": "adiponitril" }, { "id": "concept:BTJIUGUIPKRLHP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "100-02-7", "formula": "C6H5NO3", "inchi": "InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H", "iupacName": "4-Nitrophenol", "pubchem": "980", "smiles": "C1=CC(=CC=C1[N+](=O)[O-])O", "inchikey": "BTJIUGUIPKRLHP-UHFFFAOYSA-N", "seeAlso": "compound:980", "closeMatch": [ "wise:CAS_100-02-7", "concept:BTJIUGUIPKRLHP-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_100-02-7", "concept:BTJIUGUIPKRLHP-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_100-02-7", "concept:BTJIUGUIPKRLHP-UHFFFAOYSA-N" ], "notation": "4NO2Fol", "prefLabel": "4-nitrofenol", "semanticRelation": [ "wise:CAS_100-02-7", "concept:BTJIUGUIPKRLHP-UHFFFAOYSA-N" ] }, { "id": "concept:BTOCFTAWZMMTNB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "41411-63-6", "formula": "C12H4Cl6", "inchi": "InChI=1S/C12H4Cl6/c13-6-3-1-5(2-4-6)7-8(14)10(16)12(18)11(17)9(7)15/h1-4H", "iupacName": "1,2,3,4,5-pentachloro-6-(4-chlorophenyl)benzene", "pubchem": "63077", "smiles": "C1=CC(=CC=C1C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "BTOCFTAWZMMTNB-UHFFFAOYSA-N", "seeAlso": "compound:63077", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB166", "prefLabel": "2,3,4,4',5,6-hexachloorbifenyl" }, { "id": "concept:BTZVKSVLFLRBRE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "70657-70-4", "formula": "C6H12O3", "inchi": "InChI=1S/C6H12O3/c1-5(8-3)4-9-6(2)7/h5H,4H2,1-3H3", "iupacName": "2-Methoxypropyl acetate", "pubchem": "51132", "smiles": "CC(COC(=O)C)OC", "inchikey": "BTZVKSVLFLRBRE-UHFFFAOYSA-N", "seeAlso": "compound:51132", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1oxC3yactt", "prefLabel": "2-methoxypropylacetaat" }, { "id": "concept:BUGBHKTXTAQXES-AHCXROLUSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14265-71-5", "formula": "Se", "inchi": "InChI=1S/Se/i1-4", "iupacName": "selenium-75", "pubchem": "6328176", "smiles": "[Se]", "inchikey": "BUGBHKTXTAQXES-AHCXROLUSA-N", "seeAlso": "compound:6328176", "inScheme": "conceptscheme:chemische_stof", "notation": "Se75", "prefLabel": "seleen 75" }, { "id": "concept:BUGBHKTXTAQXES-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11125-23-8", "11133-88-3", "12640-29-8", "12640-30-1", "12641-96-2", "12733-65-2", "37256-19-2", "37258-85-8", "37276-15-6", "37368-02-8", "50954-17-1", "51882-60-1", "7782-49-2", "7783-07-5", "95788-45-7" ], "formula": "Se", "inchi": "InChI=1S/Se", "iupacName": "Selenium", "pubchem": "6326970", "smiles": "[Se]", "inchikey": "BUGBHKTXTAQXES-UHFFFAOYSA-N", "comment": [ "VLAR II bijl. 4.4.2 'seleen en zijn verbindingen, uitgedrukt in Se'", "VLAR III (D3) 'seleenverbindingen, uitgedrukt als Se'", "VLAR III (D3, diverse art) 'Se'" ], "seeAlso": "compound:6326970", "altLabel": "Seleen (Se)", "closeMatch": [ "wise:CAS_7782-49-2", "concept:BUGBHKTXTAQXES-UHFFFAOYSA-N" ], "definition": "seleen en seleenverbindingen, uitgedrukt als lood (Pb)", "exactMatch": [ "wise:CAS_7782-49-2", "concept:BUGBHKTXTAQXES-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_7782-49-2", "concept:BUGBHKTXTAQXES-UHFFFAOYSA-N" ], "notation": "Se", "note": "seleen en seleenverbindingen, uitgedrukt als lood (Pb)", "prefLabel": "seleen", "semanticRelation": [ "wise:CAS_7782-49-2", "concept:BUGBHKTXTAQXES-UHFFFAOYSA-N" ] }, { "id": "concept:BUGYDGFZZOZRHP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "19982-08-2", "51052-62-1" ], "formula": "C12H21N", "inchi": "InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3", "iupacName": "3,5-dimethyladamantan-1-amine", "pubchem": "4054", "smiles": "CC12CC3CC(C1)(CC(C3)(C2)N)C", "inchikey": "BUGYDGFZZOZRHP-UHFFFAOYSA-N", "seeAlso": "compound:4054", "inScheme": "conceptscheme:chemische_stof", "notation": "memtne", "prefLabel": "memantine" }, { "id": "concept:BULHJTXRZFEUDQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "39638-32-9", "formula": "C6H12Cl2O", "inchi": "InChI=1S/C6H12Cl2O/c1-5(2,7)9-6(3,4)8/h1-4H3", "iupacName": "2-chloro-2-(2-chloropropan-2-yloxy)propane", "pubchem": "38307", "smiles": "CC(C)(OC(C)(C)Cl)Cl", "inchikey": "BULHJTXRZFEUDQ-UHFFFAOYSA-N", "seeAlso": "compound:38307", "inScheme": "conceptscheme:chemische_stof", "notation": "bis2CliC3yEt", "prefLabel": "bis(2-chloorisopropyl)ether" }, { "id": "concept:BULLHNJGPPOUOX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "78-95-5", "formula": "C3H5ClO", "inchi": "InChI=1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3", "iupacName": "1-chloropropan-2-one", "pubchem": "6571", "smiles": "CC(=O)CCl", "inchikey": "BULLHNJGPPOUOX-UHFFFAOYSA-N", "seeAlso": "compound:6571", "inScheme": "conceptscheme:chemische_stof", "notation": "Clactn", "prefLabel": "chlooraceton" }, { "id": "concept:BULLJMKUVKYZDJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "355-43-1", "formula": "C6F13I", "inchi": "InChI=1S/C6F13I/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20", "iupacName": "1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-6-iodohexane", "pubchem": "67733", "smiles": "C(C(C(C(F)(F)I)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F", "inchikey": "BULLJMKUVKYZDJ-UHFFFAOYSA-N", "seeAlso": "compound:67733", "inScheme": "conceptscheme:chemische_stof", "notation": "PF1IC6a", "prefLabel": "perfluor-1-joodhexaan" }, { "id": "concept:BULVZWIRKLYCBC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "298-02-2", "formula": "C7H17O2PS3", "inchi": "InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3", "iupacName": "diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidenephosphorane", "pubchem": "4790", "smiles": "CCOP(=S)(OCC)SCSCC", "inchikey": "BULVZWIRKLYCBC-UHFFFAOYSA-N", "seeAlso": "compound:4790", "inScheme": "conceptscheme:chemische_stof", "notation": "fort", "prefLabel": "foraat" }, { "id": "concept:BUYMVQAILCEWRR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "300-76-5", "53095-31-1" ], "formula": "C4H7Br2Cl2O4P", "inchi": "InChI=1S/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3", "iupacName": "(1,2-dibromo-2,2-dichloroethyl) dimethyl phosphate", "pubchem": "4420", "smiles": "COP(=O)(OC)OC(C(Cl)(Cl)Br)Br", "inchikey": "BUYMVQAILCEWRR-UHFFFAOYSA-N", "seeAlso": "compound:4420", "inScheme": "conceptscheme:chemische_stof", "notation": "nald", "prefLabel": "naled" }, { "id": "concept:BVGDXTYHVRFEQZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "77102-82-0", "formula": "C12H6Br4", "inchi": "InChI=1S/C12H6Br4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H", "iupacName": "1,2-dibromo-4-(3,4-dibromophenyl)benzene", "pubchem": "107953", "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2)Br)Br)Br)Br", "inchikey": "BVGDXTYHVRFEQZ-UHFFFAOYSA-N", "seeAlso": "compound:107953", "inScheme": "conceptscheme:chemische_stof", "notation": "PBDE77", "prefLabel": "3,3',4,4'-tetrabroomdifenylether" }, { "id": "concept:BVKZGUZCCUSVTD-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3812-32-6", "formula": "CO3-2", "inchi": "InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2", "iupacName": "carbonate", "pubchem": "19660", "smiles": "C(=O)([O-])[O-]", "inchikey": "BVKZGUZCCUSVTD-UHFFFAOYSA-L", "seeAlso": "compound:19660", "closeMatch": [ "wise:CAS_3812-32-6", "concept:BVKZGUZCCUSVTD-UHFFFAOYSA-L" ], "exactMatch": [ "wise:CAS_3812-32-6", "concept:BVKZGUZCCUSVTD-UHFFFAOYSA-L" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_3812-32-6", "concept:BVKZGUZCCUSVTD-UHFFFAOYSA-L" ], "notation": "CO3", "prefLabel": "carbonaat", "semanticRelation": [ "wise:CAS_3812-32-6", "concept:BVKZGUZCCUSVTD-UHFFFAOYSA-L" ] }, { "id": "concept:BVKZGUZCCUSVTD-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "71-52-3", "formula": "CHO3-", "inchi": "InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1", "iupacName": "hydrogen carbonate", "pubchem": "769", "smiles": "C(=O)(O)[O-]", "inchikey": "BVKZGUZCCUSVTD-UHFFFAOYSA-M", "seeAlso": "compound:769", "closeMatch": [ "wise:CAS_71-52-3", "concept:BVKZGUZCCUSVTD-UHFFFAOYSA-M" ], "exactMatch": [ "wise:CAS_71-52-3", "concept:BVKZGUZCCUSVTD-UHFFFAOYSA-M" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_71-52-3", "concept:BVKZGUZCCUSVTD-UHFFFAOYSA-M" ], "notation": "HCO3", "prefLabel": "waterstofcarbonaat", "semanticRelation": [ "wise:CAS_71-52-3", "concept:BVKZGUZCCUSVTD-UHFFFAOYSA-M" ] }, { "id": "concept:BVMGLUHWZZEDRX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "55429-84-0", "formula": "C34H70", "inchi": "InChI=1S/C34H70/c1-4-7-10-13-16-19-20-21-24-27-30-33-34(31-28-25-22-17-14-11-8-5-2)32-29-26-23-18-15-12-9-6-3/h34H,4-33H2,1-3H3", "iupacName": "11-decyltetracosane", "pubchem": "294707", "smiles": "CCCCCCCCCCCCCC(CCCCCCCCCC)CCCCCCCCCC", "inchikey": "BVMGLUHWZZEDRX-UHFFFAOYSA-N", "seeAlso": "compound:294707", "inScheme": "conceptscheme:chemische_stof", "notation": "11C10yC24a", "prefLabel": "11-decyltetracosaan" }, { "id": "concept:BVUXDWXKPROUDO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "4130-42-1", "4130-92-1" ], "formula": "C16H26O", "inchi": "InChI=1S/C16H26O/c1-8-11-9-12(15(2,3)4)14(17)13(10-11)16(5,6)7/h9-10,17H,8H2,1-7H3", "iupacName": "2,6-ditert-butyl-4-ethylphenol", "pubchem": "20087", "smiles": "CCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C", "inchikey": "BVUXDWXKPROUDO-UHFFFAOYSA-N", "seeAlso": "compound:20087", "inScheme": "conceptscheme:chemische_stof", "notation": "26DttC4y4C2y", "prefLabel": "2,6-di-tert-butyl-4-ethylfenol" }, { "id": "concept:BWLUMTFWVZZZND-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "103-49-1", "306991-23-1" ], "formula": "C14H15N", "inchi": "InChI=1S/C14H15N/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2", "iupacName": "1-phenyl-N-(phenylmethyl)methanamine", "pubchem": "7656", "smiles": "C1=CC=C(C=C1)CNCC2=CC=CC=C2", "inchikey": "BWLUMTFWVZZZND-UHFFFAOYSA-N", "seeAlso": "compound:7656", "inScheme": "conceptscheme:chemische_stof", "notation": "DbenzAe", "prefLabel": "dibenzylamine" }, { "id": "concept:BWZVCCNYKMEVEX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "108-75-8", "formula": "C8H11N", "inchi": "InChI=1S/C8H11N/c1-6-4-7(2)9-8(3)5-6/h4-5H,1-3H3", "iupacName": "2,4,6-Trimethylpyridine", "pubchem": "7953", "smiles": "CC1=CC(=NC(=C1)C)C", "inchikey": "BWZVCCNYKMEVEX-UHFFFAOYSA-N", "seeAlso": "compound:7953", "inScheme": "conceptscheme:chemische_stof", "notation": "246TC1yprdne", "prefLabel": "2,4,6-trimethylpyridine" }, { "id": "concept:BXAONUZFBUNTQR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "612-83-9", "formula": "C12H12Cl4N2", "inchi": "InChI=1S/C12H10Cl2N2.2ClH/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8;;/h1-6H,15-16H2;2*1H", "iupacName": "4-(4-amino-3-chlorophenyl)-2-chloroaniline dihydrochloride", "pubchem": "11933", "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N.Cl.Cl", "inchikey": "BXAONUZFBUNTQR-UHFFFAOYSA-N", "seeAlso": "compound:11933", "inScheme": "conceptscheme:chemische_stof", "notation": "33DClbzdnDHC", "prefLabel": "3,3'-dichloorbenzidine dihydrochloride" }, { "id": "concept:BXCUMAUHMPSRPZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1639-31-2", "formula": "C9H13N", "inchi": "InChI=1S/C9H13N/c1-6-4-9(10)5-7(2)8(6)3/h4-5H,10H2,1-3H3", "iupacName": "3,4,5-Trimethylaniline", "pubchem": "74227", "smiles": "CC1=CC(=CC(=C1C)C)N", "inchikey": "BXCUMAUHMPSRPZ-UHFFFAOYSA-N", "seeAlso": "compound:74227", "inScheme": "conceptscheme:chemische_stof", "notation": "345TC1yAn", "prefLabel": "3,4,5-trimethylaniline" }, { "id": "concept:BXEHUCNTIZGSOJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "85785-20-2", "formula": "C15H23NOS", "inchi": "InChI=1S/C15H23NOS/c1-5-16(13(4)12(2)3)15(17)18-11-14-9-7-6-8-10-14/h6-10,12-13H,5,11H2,1-4H3", "iupacName": 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"conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_56-72-4", "concept:BXNANOICGRISHX-UHFFFAOYSA-N" ], "notation": "cumfs", "prefLabel": "cumafos", "semanticRelation": [ "wise:CAS_56-72-4", "concept:BXNANOICGRISHX-UHFFFAOYSA-N" ] }, { "id": "concept:BXPMAGSOWXBZHS-WEVVVXLNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1646-87-3", "formula": "C7H14N2O3S", "inchi": "InChI=1S/C7H14N2O3S/c1-7(2,13(4)11)5-9-12-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+", "iupacName": "[(2-methyl-2-methylsulfinylpropylidene)amino] N-methylcarbamate", "pubchem": "9568700", "smiles": "CC(C)(C=NOC(=O)NC)S(=O)C", "inchikey": "BXPMAGSOWXBZHS-WEVVVXLNSA-N", "seeAlso": "compound:9568700", "inScheme": "conceptscheme:chemische_stof", "notation": "alDcSO", "prefLabel": "aldicarbsulfoxide" }, { "id": "concept:BXWNKGSJHAJOGX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "124-29-8", "36311-34-9", "36653-82-4", "55069-45-9", "8014-51-5", "8023-37-8", "8032-16-4", "8032-17-5", "8032-89-1" ], "formula": "C16H34O", "inchi": "InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3", "iupacName": "Hexadecan-1-ol", "pubchem": "2682", "smiles": "CCCCCCCCCCCCCCCCO", "inchikey": "BXWNKGSJHAJOGX-UHFFFAOYSA-N", "seeAlso": "compound:2682", "inScheme": "conceptscheme:chemische_stof", "notation": "1C16ol", "prefLabel": "1-hexadecanol" }, { "id": "concept:BYBLEWFAAKGYCD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "22916-47-8", "75319-47-0" ], "formula": "C18H14Cl4N2O", "inchi": "InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2", "iupacName": "1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole", "pubchem": "4189", "smiles": "C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl", "inchikey": "BYBLEWFAAKGYCD-UHFFFAOYSA-N", "seeAlso": "compound:4189", "closeMatch": [ "wise:CAS_22916-47-8", "concept:BYBLEWFAAKGYCD-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_22916-47-8", "concept:BYBLEWFAAKGYCD-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_22916-47-8", "concept:BYBLEWFAAKGYCD-UHFFFAOYSA-N" ], "notation": "micanzl", "prefLabel": "miconazol", "semanticRelation": [ "wise:CAS_22916-47-8", "concept:BYBLEWFAAKGYCD-UHFFFAOYSA-N" ] }, { "id": "concept:BYLSIPUARIZAHZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "18254-13-2", "formula": "C30H30O", "inchi": "InChI=1S/C30H30O/c1-21(24-13-7-4-8-14-24)27-19-28(22(2)25-15-9-5-10-16-25)30(31)29(20-27)23(3)26-17-11-6-12-18-26/h4-23,31H,1-3H3", "iupacName": "2,4,6-Tris(1-phenylethyl)phenol", "pubchem": "86688", "smiles": "CC(C1=CC=CC=C1)C2=CC(=C(C(=C2)C(C)C3=CC=CC=C3)O)C(C)C4=CC=CC=C4", "inchikey": "BYLSIPUARIZAHZ-UHFFFAOYSA-N", "seeAlso": "compound:86688", "inScheme": "conceptscheme:chemische_stof", "notation": "246T1FyC2yFo", "prefLabel": "2,4,6-tris(1-fenylethyl)fenol" }, { "id": "concept:BYYMILHAKOURNM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3766-60-7", "formula": "C12H13ClN2O", "inchi": "InChI=1S/C12H13ClN2O/c1-4-9(2)15(3)12(16)14-11-7-5-10(13)6-8-11/h1,5-9H,2-3H3,(H,14,16)", "iupacName": "1-but-3-yn-2-yl-3-(4-chlorophenyl)-1-methylurea", "pubchem": "19587", "smiles": "CC(C#C)N(C)C(=O)NC1=CC=C(C=C1)Cl", "inchikey": "BYYMILHAKOURNM-UHFFFAOYSA-N", "seeAlso": "compound:19587", "inScheme": "conceptscheme:chemische_stof", "notation": "butrn", "prefLabel": "buturon" }, { "id": "concept:BZCXQYVNASLLQO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "27208-37-3", "formula": "C18H10", "inchi": "InChI=1S/C18H10/c1-2-11-4-6-13-7-5-12-8-9-15-10-14(3-1)16(11)18(13)17(12)15/h1-10H", "iupacName": "pentacyclo[12.3.1.04,17.07,16.010,15]octadeca-1(18),2,4(17),5,7(16),8,10(15),11,13-nonaene", "pubchem": "33743", "smiles": "C1=CC2=C3C(=C1)C=C4C=CC5=C4C3=C(C=C2)C=C5", "inchikey": "BZCXQYVNASLLQO-UHFFFAOYSA-N", "seeAlso": "compound:33743", "inScheme": "conceptscheme:chemische_stof", "notation": "cycPecdPyr", "prefLabel": "cyclopenta(cd)pyreen" }, { "id": "concept:BZFBDUQOBQHBSZ-BJRTZXQSSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1249-84-9", "formula": "C25H46Cl2N2O", "inchi": "InChI=1S/C25H44N2O.2ClH/c1-24-13-11-19(28)17-18(24)7-8-20-21-9-10-23(25(21,2)14-12-22(20)24)27(5)16-6-15-26(3)4;;/h7,19-23,28H,6,8-17H2,1-5H3;2*1H/t19-,20?,21-,22-,23-,24?,25?;;/m0../s1", "iupacName": "(3S,9S,14S,17S)-17-(3-dimethylaminopropyl-methylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 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"concept:BZHJMEDXRYGGRV-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_75-01-4", "concept:BZHJMEDXRYGGRV-UHFFFAOYSA-N" ], "notation": "ClC2e", "prefLabel": "vinylchloride", "semanticRelation": [ "wise:CAS_75-01-4", "concept:BZHJMEDXRYGGRV-UHFFFAOYSA-N" ] }, { "id": "concept:BZHMBWZPUJHVEE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "108-08-7", "formula": "C7H16", "inchi": "InChI=1S/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3", "iupacName": "2,4-Dimethylpentane", "pubchem": "7907", "smiles": "CC(C)CC(C)C", "inchikey": "BZHMBWZPUJHVEE-UHFFFAOYSA-N", "seeAlso": "compound:7907", "inScheme": "conceptscheme:chemische_stof", "notation": "24DC1yC5a", "prefLabel": "2,4-dimethylpentaan" }, { "id": "concept:BZLVMXJERCGZMT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1634-04-4", "formula": "C5H12O", "inchi": "InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3", "iupacName": "2-Methoxy-2-methylpropane", "pubchem": "15413", "smiles": "CC(C)(C)OC", "inchikey": "BZLVMXJERCGZMT-UHFFFAOYSA-N", "seeAlso": "compound:15413", "altLabel": "methyl-tert.butyl-ether (mtbe)", "closeMatch": [ "wise:CAS_1634-04-4", "concept:BZLVMXJERCGZMT-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_1634-04-4", "concept:BZLVMXJERCGZMT-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_1634-04-4", "concept:BZLVMXJERCGZMT-UHFFFAOYSA-N" ], "notation": "C1yttC4yEtr", "prefLabel": "methyl-tertiair-butylether", "semanticRelation": [ "wise:CAS_1634-04-4", "concept:BZLVMXJERCGZMT-UHFFFAOYSA-N" ] }, { "id": "concept:BZNDWPRGXNILMS-CLFYSBASSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "31218-83-4", "formula": "C10H20NO4PS", "inchi": "InChI=1S/C10H20NO4PS/c1-6-11-16(17,13-5)15-9(4)7-10(12)14-8(2)3/h7-8H,6H2,1-5H3,(H,11,17)/b9-7-", "iupacName": 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"concept:BZRUVKZGXNSXMB-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_7286-69-3", "concept:BZRUVKZGXNSXMB-UHFFFAOYSA-N" ], "notation": "seC4yazne", "prefLabel": "sebuthylazine", "semanticRelation": [ "wise:CAS_7286-69-3", "concept:BZRUVKZGXNSXMB-UHFFFAOYSA-N" ] }, { "id": "concept:BZTYNSQSZHARAZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "7012-37-5", "formula": "C12H7Cl3", "inchi": "InChI=1S/C12H7Cl3/c13-9-3-1-8(2-4-9)11-6-5-10(14)7-12(11)15/h1-7H", "iupacName": "2,4-dichloro-1-(4-chlorophenyl)benzene", "pubchem": "23448", "smiles": "C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl", "inchikey": "BZTYNSQSZHARAZ-UHFFFAOYSA-N", "seeAlso": "compound:23448", "altLabel": [ "2,4,4'-trichloorbifenyl (pcb28)", "2,4,4'-trichloorbifenyl", "pcb 28", "pcb-28" ], "closeMatch": [ "wise:CAS_7012-37-5", "concept:BZTYNSQSZHARAZ-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_7012-37-5", "concept:BZTYNSQSZHARAZ-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_7012-37-5", "concept:BZTYNSQSZHARAZ-UHFFFAOYSA-N" ], "notation": "PCB28", "prefLabel": "PCB-28", "semanticRelation": [ "wise:CAS_7012-37-5", "concept:BZTYNSQSZHARAZ-UHFFFAOYSA-N" ] }, { "id": "concept:CAABRJFUDNBRJZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "7364-20-7", "formula": "C10H12O2", "inchi": "InChI=1S/C10H12O2/c1-3-8-4-6-9(7-5-8)10(11)12-2/h4-7H,3H2,1-2H3", "iupacName": "Methyl 4-ethylbenzoate", "pubchem": "23827", "smiles": "CCC1=CC=C(C=C1)C(=O)OC", "inchikey": "CAABRJFUDNBRJZ-UHFFFAOYSA-N", "seeAlso": "compound:23827", "inScheme": "conceptscheme:chemische_stof", "notation": "4C2ybzezC1yE", "prefLabel": "4-ethylbenzoezuur methylester" }, { "id": "concept:CABMTIJINOIHOD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": 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"skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "131-73-7", "formula": "C12H5N7O12", "inchi": "InChI=1S/C12H5N7O12/c20-14(21)5-1-7(16(24)25)11(8(2-5)17(26)27)13-12-9(18(28)29)3-6(15(22)23)4-10(12)19(30)31/h1-4,13H", "iupacName": "2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline", "pubchem": "8576", "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", "inchikey": "CBCIHIVRDWLAME-UHFFFAOYSA-N", "seeAlso": "compound:8576", "inScheme": "conceptscheme:chemische_stof", "notation": "DpicAe", "prefLabel": "dipicrylamine" }, { "id": "concept:CBCKQZAAMUWICA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "106-50-3", "56481-76-6" ], "formula": "C6H8N2", "inchi": "InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2", "iupacName": "benzene-1,4-diamine", "pubchem": "7814", "smiles": "C1=CC(=CC=C1N)N", "inchikey": "CBCKQZAAMUWICA-UHFFFAOYSA-N", "seeAlso": "compound:7814", "inScheme": "conceptscheme:chemische_stof", "notation": "14DAoBen", "prefLabel": "1,4-diaminobenzeen" }, { "id": "concept:CBENFWSGALASAD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10028-15-6", "74087-86-8" ], "formula": "O3", "inchi": "InChI=1S/O3/c1-3-2", "iupacName": "OZONE", "pubchem": "24823", "smiles": "[O-][O+]=O", "inchikey": "CBENFWSGALASAD-UHFFFAOYSA-N", "seeAlso": "compound:24823", "inScheme": "conceptscheme:chemische_stof", "notation": "ozn", "prefLabel": "ozon" }, { "id": "concept:CBFCDTFDPHXCNY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "112-95-8", "formula": "C20H42", "inchi": "InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3", "iupacName": "Icosane", "pubchem": "8222", "smiles": "CCCCCCCCCCCCCCCCCCCC", "inchikey": 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"clobetasolpropionaat" }, { "id": "concept:CBLVUXPPNHUKDE-QBFSEMIESA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "55634-91-8", "formula": "C17H25NO5", "inchi": "InChI=1S/C17H25NO5/c1-6-8-11(18-23-9-7-2)13-12(19)10-17(3,4)14(15(13)20)16(21)22-5/h7,14,18H,2,6,8-10H2,1,3-5H3/b13-11-", "iupacName": "methyl (5Z)-2,2-dimethyl-4,6-dioxo-5-[1-(prop-2-enoxyamino)butylidene]cyclohexane-1-carboxylate", "pubchem": "3034433", "smiles": "CCCC(=C1C(=O)CC(C(C1=O)C(=O)OC)(C)C)NOCC=C", "inchikey": "CBLVUXPPNHUKDE-QBFSEMIESA-N", "seeAlso": "compound:3034433", "inScheme": "conceptscheme:chemische_stof", "notation": "allxdm", "prefLabel": "alloxydim" }, { "id": "concept:CBMXCNPQDUJNHT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "575-43-9", "formula": "C12H12", "inchi": "InChI=1S/C12H12/c1-9-6-7-12-10(2)4-3-5-11(12)8-9/h3-8H,1-2H3", "iupacName": "1,6-Dimethylnaphthalene", 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"dbo:Drug" ], "casNumber": "18772-36-6", "formula": "C20H60O10Si10", "inchi": "InChI=1S/C20H60O10Si10/c1-31(2)21-32(3,4)23-34(7,8)25-36(11,12)27-38(15,16)29-40(19,20)30-39(17,18)28-37(13,14)26-35(9,10)24-33(5,6)22-31/h1-20H3", "iupacName": "2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16,18,18,20,20-icosamethyl-1,3,5,7,9,11,13,15,17,19-decaoxa-2,4,6,8,10,12,14,16,18,20-decasilacycloicosane", "pubchem": "519601", "smiles": "C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)C", "inchikey": "CDNNKGWZSNSADW-UHFFFAOYSA-N", "seeAlso": "compound:519601", "inScheme": "conceptscheme:chemische_stof", "notation": "C20aC1yccDcs", "prefLabel": "eicosamethylcyclodecasiloxaan" }, { "id": "concept:CDTWRIBBCOMBSI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "55429-83-9", "formula": "C34H70", "inchi": "InChI=1S/C34H70/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-27-30-33-34(31-28-25-14-11-8-5-2)32-29-26-15-12-9-6-3/h34H,4-33H2,1-3H3", "iupacName": "9-octylhexacosane", "pubchem": "296567", "smiles": "CCCCCCCCCCCCCCCCCC(CCCCCCCC)CCCCCCCC", "inchikey": "CDTWRIBBCOMBSI-UHFFFAOYSA-N", "seeAlso": "compound:296567", "inScheme": "conceptscheme:chemische_stof", "notation": "9C8yC26a", "prefLabel": "9-octylhexacosaan" }, { "id": "concept:CDZOGLJOFWFVOZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "622-80-0", "formula": "C9H13N", "inchi": "InChI=1S/C9H13N/c1-2-8-10-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3", "iupacName": "N-PROPYLANILINE", "pubchem": "12153", "smiles": "CCCNC1=CC=CC=C1", "inchikey": "CDZOGLJOFWFVOZ-UHFFFAOYSA-N", "seeAlso": "compound:12153", "altLabel": "n-propylaniline", "inScheme": "conceptscheme:chemische_stof", "notation": "NC3yAn", "prefLabel": "N-propylaniline" }, { "id": "concept:CEAZRRDELHUEMR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1403-66-3", "formula": "C21H43N5O7", "inchi": "InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3", "iupacName": "2-[4,6-diamino-3-[3-amino-6-(1-methylaminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-methylaminooxane-3,5-diol", "pubchem": "3467", "smiles": "CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)NC", "inchikey": "CEAZRRDELHUEMR-UHFFFAOYSA-N", "seeAlso": "compound:3467", "inScheme": "conceptscheme:chemische_stof", "notation": "gentmcne", "prefLabel": "gentamycine" }, { "id": "concept:CEBKHWWANWSNTI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "115-19-5", "140705-79-9", "67539-62-2" ], "formula": "C5H8O", "inchi": "InChI=1S/C5H8O/c1-4-5(2,3)6/h1,6H,2-3H3", "iupacName": 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"notation": "PeClBen", "prefLabel": "pentachloorben-zeen", "semanticRelation": [ "wise:CAS_608-93-5", "concept:CEOCDNVZRAIOQZ-UHFFFAOYSA-N" ] }, { "id": "concept:CERQOIWHTDAKMF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "115708-68-4", "463311-95-7", "79-41-4" ], "formula": "C4H6O2", "inchi": "InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)", "iupacName": "2-methylprop-2-enoic acid", "pubchem": "4093", "smiles": "CC(=C)C(=O)O", "inchikey": "CERQOIWHTDAKMF-UHFFFAOYSA-N", "seeAlso": "compound:4093", "inScheme": "conceptscheme:chemische_stof", "notation": "metaczr", "prefLabel": "methacrylzuur" }, { "id": "concept:CETPSERCERDGAM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1306-38-3", "385781-69-1" ], "formula": "CeO2", "inchi": "InChI=1S/Ce.2O", "iupacName": "dioxocerium", "pubchem": "73963", "smiles": "O=[Ce]=O", "inchikey": 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"notation": [ "PFDoAS", "PFDoDS" ], "prefLabel": "perfluordodecaansulfonzuur" }, { "id": "concept:CFKMVGJGLGKFKI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "59-50-7", "formula": "C7H7ClO", "inchi": "InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3", "iupacName": "4-Chloro-3-methylphenol", "pubchem": "1732", "smiles": "CC1=C(C=CC(=C1)O)Cl", "inchikey": "CFKMVGJGLGKFKI-UHFFFAOYSA-N", "seeAlso": "compound:1732", "closeMatch": [ "wise:CAS_59-50-7", "concept:CFKMVGJGLGKFKI-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_59-50-7", "concept:CFKMVGJGLGKFKI-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_59-50-7", "concept:CFKMVGJGLGKFKI-UHFFFAOYSA-N" ], "notation": "4Cl3C1yFol", "prefLabel": "4-chloor-3-methylfenol", "semanticRelation": [ "wise:CAS_59-50-7", "concept:CFKMVGJGLGKFKI-UHFFFAOYSA-N" ] }, { "id": "concept:CFRPSFYHXJZSBI-DHZHZOJOSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "150824-47-8", "formula": "C11H15ClN4O2", "inchi": "InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+", "iupacName": "[\"(E)-N-[(6-chloropyridin-3-yl)methyl]-N-ethyl-N'-methyl-2-nitroethene-1,1-diamine\", \"N-[(6-chloropyridin-3-yl)methyl]-N-ethyl-N'-methyl-2-nitroethene-1,1-diamine\"]", "pubchem": "3034287", "smiles": "CCN(CC1=CN=C(C=C1)Cl)C(=C[N+](=O)[O-])NC", "inchikey": "CFRPSFYHXJZSBI-DHZHZOJOSA-N", "seeAlso": "compound:3034287", "altLabel": "e-nitenpyram", "inScheme": "conceptscheme:chemische_stof", "notation": "E-nitprm", "prefLabel": "E-nitenpyram" }, { "id": "concept:CFVWNXQPGQOHRJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "106-63-8", "formula": "C7H12O2", "inchi": "InChI=1S/C7H12O2/c1-4-7(8)9-5-6(2)3/h4,6H,1,5H2,2-3H3", "iupacName": "2-methylpropyl prop-2-enoate", "pubchem": "7819", "smiles": "CC(C)COC(=O)C=C", "inchikey": "CFVWNXQPGQOHRJ-UHFFFAOYSA-N", "seeAlso": "compound:7819", "inScheme": "conceptscheme:chemische_stof", "notation": "iC4yaclt", "prefLabel": "isobutylacrylaat" }, { "id": "concept:CFXQEHVMCRXUSD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "96-18-4", "formula": "C3H5Cl3", "inchi": "InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2", "iupacName": "1,2,3-Trichloropropane", "pubchem": "7285", "smiles": "C(C(CCl)Cl)Cl", "inchikey": "CFXQEHVMCRXUSD-UHFFFAOYSA-N", "seeAlso": "compound:7285", "closeMatch": [ "wise:CAS_96-18-4", "concept:CFXQEHVMCRXUSD-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_96-18-4", "concept:CFXQEHVMCRXUSD-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_96-18-4", "concept:CFXQEHVMCRXUSD-UHFFFAOYSA-N" ], "notation": "123TClC3a", "prefLabel": "1,2,3-trichloorpropaan", "semanticRelation": [ "wise:CAS_96-18-4", "concept:CFXQEHVMCRXUSD-UHFFFAOYSA-N" ] }, { "id": "concept:CGIGDMFJXJATDK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "37242-43-6", "53-86-1", "91853-74-6" ], "formula": "C19H16ClNO4", "inchi": "InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)", "iupacName": "2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid", "pubchem": "3715", "smiles": "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O", "inchikey": "CGIGDMFJXJATDK-UHFFFAOYSA-N", "seeAlso": "compound:3715", "inScheme": "conceptscheme:chemische_stof", "notation": "indmtcne", "prefLabel": "indometacine" }, { "id": "concept:CGSLYBDCEGBZCG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1241-94-7", "formula": "C20H27O4P", "inchi": 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"type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "6848-13-1", "formula": "C8H10ClN", "inchi": "InChI=1S/C8H10ClN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3", "iupacName": "3-Chloro-N,N-dimethylaniline", "pubchem": "23285", "smiles": "CN(C)C1=CC(=CC=C1)Cl", "inchikey": "CHHCCYVOJBBCIY-UHFFFAOYSA-N", "seeAlso": "compound:23285", "altLabel": "3-chloor-N,N-dimethylaniline", "inScheme": "conceptscheme:chemische_stof", "notation": "3ClNNDC1yAn", "prefLabel": "3-chloor-n,n-dimethylaniline" }, { "id": "concept:CHIFOSRWCNZCFN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "155421-40-2", "39336-60-2", "40487-42-1", "64667-17-0", "64719-41-1" ], "formula": "C13H19N3O4", "inchi": "InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3", "iupacName": "3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline", "pubchem": "38479", "smiles": "CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-]", "inchikey": "CHIFOSRWCNZCFN-UHFFFAOYSA-N", "seeAlso": "compound:38479", "closeMatch": [ "wise:CAS_40487-42-1", "concept:CHIFOSRWCNZCFN-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_40487-42-1", "concept:CHIFOSRWCNZCFN-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_40487-42-1", "concept:CHIFOSRWCNZCFN-UHFFFAOYSA-N" ], "notation": "pendmtln", "prefLabel": "pendimethalin", "semanticRelation": [ "wise:CAS_40487-42-1", "concept:CHIFOSRWCNZCFN-UHFFFAOYSA-N" ] }, { "id": "concept:CHNQZRKUZPNOOH-UHFFFAOYSA-J", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12656-69-8", "172672-41-2", "8018-01-7" ], "formula": "C8H12MnN4S8Zn", "inchi": "InChI=1S/2C4H8N2S4.Mn.Zn/c2*7-3(8)5-1-2-6-4(9)10;;/h2*1-2H2,(H2,5,7,8)(H2,6,9,10);;/q;;2*+2/p-4", "iupacName": "zinc; manganese(+2) cation; [2-(sulfidocarbothioylamino)ethylamino]methanedithioate", "pubchem": 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"dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1469-48-3", "formula": "C8H9NO2", "inchi": "InChI=1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5-6H,3-4H2,(H,9,10,11)/t5-,6+", "iupacName": "(3aR,7aS)-3a,4,7,7a-tetrahydroisoindole-1,3-dione", "pubchem": "92888", "smiles": "C1C=CCC2C1C(=O)NC2=O", "inchikey": "CIFFBTOJCKSRJY-OLQVQODUSA-N", "seeAlso": "compound:92888", "inScheme": "conceptscheme:chemische_stof", "notation": "T4Hflmde", "prefLabel": "tetrahydroftaalimide" }, { "id": "concept:CIFWZNRJIBNXRE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "110235-47-7", "formula": "C14H13N3", "inchi": "InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17)", "iupacName": "4-methyl-N-phenyl-6-prop-1-ynylpyrimidin-2-amine", "pubchem": "86296", "smiles": "CC#CC1=NC(=NC(=C1)C)NC2=CC=CC=C2", "inchikey": "CIFWZNRJIBNXRE-UHFFFAOYSA-N", "seeAlso": "compound:86296", "inScheme": 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"notation": "Dmtrml", "prefLabel": "dimethirimol" }, { "id": "concept:CJIASZBWXIFQMU-ZVXOBQGSSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "157622-02-1", "formula": "C54H72N8O12", "inchi": "InChI=1S/C54H72N8O12/c1-29(2)24-42-52(69)61-46(54(72)73)33(6)48(65)59-43(27-37-28-55-40-19-15-14-18-38(37)40)51(68)57-39(21-20-30(3)25-31(4)44(74-10)26-36-16-12-11-13-17-36)32(5)47(64)58-41(53(70)71)22-23-45(63)62(9)35(8)50(67)56-34(7)49(66)60-42/h11-21,25,28-29,31-34,39,41-44,46,55H,8,22-24,26-27H2,1-7,9-10H3,(H,56,67)(H,57,68)(H,58,64)(H,59,65)(H,60,66)(H,61,69)(H,70,71)(H,72,73)/b21-20-,30-25+", "iupacName": "15-(1H-indol-3-ylmethyl)-18-[(1Z,3E)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid", "pubchem": "6442262", "smiles": "CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CC2=CNC3=CC=CC=C32)C=CC(=CC(C)C(CC4=CC=CC=C4)OC)C", "inchikey": "CJIASZBWXIFQMU-ZVXOBQGSSA-N", "seeAlso": "compound:6442262", "altLabel": "microcystine-lw", "inScheme": "conceptscheme:chemische_stof", "notation": "MC-LW", "prefLabel": "microcystine-LW" }, { "id": "concept:CJJOSEISRRTUQB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "54182-73-9", "86-50-0" ], "formula": "C10H12N3O3PS2", "inchi": "InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3", "iupacName": "3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one", "pubchem": "2268", "smiles": "COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1", "inchikey": "CJJOSEISRRTUQB-UHFFFAOYSA-N", "seeAlso": "compound:2268", "altLabel": "methylazinfos", "closeMatch": [ "wise:CAS_86-50-0", "concept:CJJOSEISRRTUQB-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_86-50-0", "concept:CJJOSEISRRTUQB-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_86-50-0", "concept:CJJOSEISRRTUQB-UHFFFAOYSA-N" ], "notation": "C1yazfs", "prefLabel": "azinfos-methyl", "semanticRelation": [ "wise:CAS_86-50-0", "concept:CJJOSEISRRTUQB-UHFFFAOYSA-N" ] }, { "id": "concept:CJPQIRJHIZUAQP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "71626-11-4", "formula": "C20H23NO3", "inchi": "InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3", "iupacName": "methyl 2-[(2,6-dimethylphenyl)-(2-phenylacetyl)amino]propanoate", "pubchem": "51369", "smiles": "CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2", "inchikey": "CJPQIRJHIZUAQP-UHFFFAOYSA-N", "seeAlso": "compound:51369", "inScheme": "conceptscheme:chemische_stof", "notation": "benlxl", "prefLabel": "benalaxyl" }, { "id": "concept:CKAPSXZOOQJIBF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "118-74-1", "formula": "C6Cl6", "inchi": "InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9", "iupacName": "1,2,3,4,5,6-hexachlorobenzene", "pubchem": "8370", "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "CKAPSXZOOQJIBF-UHFFFAOYSA-N", "seeAlso": "compound:8370", "altLabel": "hexachloorbenzeen (hcb)", "closeMatch": [ "wise:CAS_118-74-1", "concept:CKAPSXZOOQJIBF-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_118-74-1", "concept:CKAPSXZOOQJIBF-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_118-74-1", "concept:CKAPSXZOOQJIBF-UHFFFAOYSA-N" ], "notation": "HCB", "prefLabel": "hexachloorbenzeen", "semanticRelation": [ "wise:CAS_118-74-1", "concept:CKAPSXZOOQJIBF-UHFFFAOYSA-N" ] }, { "id": "concept:CKBRQZNRCSJHFT-NJFSPNSNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15840-03-6", "formula": "Es", "inchi": "InChI=1S/Es/i1+2", "iupacName": "einsteinium-254", "pubchem": "167472", "smiles": "[Es]", "inchikey": "CKBRQZNRCSJHFT-NJFSPNSNSA-N", "seeAlso": "compound:167472", "inScheme": "conceptscheme:chemische_stof", "notation": "Es254", "prefLabel": "einsteinium 254" }, { "id": "concept:CKBRQZNRCSJHFT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "7429-92-7", "formula": "Es", "inchi": "InChI=1S/Es", "iupacName": "EINSTEINIUM", "pubchem": "23913", "smiles": "[Es]", "inchikey": "CKBRQZNRCSJHFT-UHFFFAOYSA-N", "seeAlso": "compound:23913", "inScheme": "conceptscheme:chemische_stof", "notation": "Es", "prefLabel": "einsteinium" }, { "id": "concept:CKDDRHZIAZRDBW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2363-71-5", "formula": "C21H42O2", "inchi": "InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)", "iupacName": "Henicosanoic acid", "pubchem": "16898", "smiles": "CCCCCCCCCCCCCCCCCCCCC(=O)O", "inchikey": "CKDDRHZIAZRDBW-UHFFFAOYSA-N", "seeAlso": "compound:16898", "inScheme": "conceptscheme:chemische_stof", "notation": "C21azr", "prefLabel": "heneicosaanzuur" }, { "id": "concept:CKLLRBPBZLTGDJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "35694-06-5", "formula": "C12H4Cl6", "inchi": "InChI=1S/C12H4Cl6/c13-5-1-2-6(8(14)3-5)7-4-9(15)11(17)12(18)10(7)16/h1-4H", "iupacName": "1,2,3,4-tetrachloro-5-(2,4-dichlorophenyl)benzene", "pubchem": "37250", "smiles": "C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl", "inchikey": "CKLLRBPBZLTGDJ-UHFFFAOYSA-N", "seeAlso": "compound:37250", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB137", "prefLabel": "2,2',3,4,4',5-hexachloorbifenyl" }, { "id": "concept:CKPCAYZTYMHQEX-JXAWBTAJSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "88283-41-4", "formula": "C14H12Cl2N2O", "inchi": "InChI=1S/C14H12Cl2N2O/c1-19-18-14(7-10-3-2-6-17-9-10)12-5-4-11(15)8-13(12)16/h2-6,8-9H,7H2,1H3/b18-14-", "iupacName": "1-(2,4-dichlorophenyl)-N-methoxy-2-pyridin-3-ylethanimine", "pubchem": "6023583", "smiles": "CON=C(CC1=CN=CC=C1)C2=C(C=C(C=C2)Cl)Cl", "inchikey": "CKPCAYZTYMHQEX-JXAWBTAJSA-N", "seeAlso": "compound:6023583", "inScheme": "conceptscheme:chemische_stof", "notation": "pyrfnx", "prefLabel": "pyrifenox" }, { "id": "concept:CKPWHXBGVRURFU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3369-52-6", "formula": "C9H6Cl6O", "inchi": "InChI=1S/C9H6Cl6O/c10-5-6(11)8(13)4-2-16-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2", "iupacName": "1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene", "pubchem": "97768", "smiles": "C1C2C(CO1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "CKPWHXBGVRURFU-UHFFFAOYSA-N", "seeAlso": "compound:97768", "inScheme": "conceptscheme:chemische_stof", "notation": "endsfetr", "prefLabel": "endosulfanether" }, { "id": "concept:CKRXVVGETMYFIO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1336-61-4", "2991-50-6" ], "formula": "C12H8F17NO4S", "inchi": "InChI=1S/C12H8F17NO4S/c1-2-30(3-4(31)32)35(33,34)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h2-3H2,1H3,(H,31,32)", "iupacName": "2-(ethyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino)acetic acid", "pubchem": "18134", "smiles": "CCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F", "inchikey": "CKRXVVGETMYFIO-UHFFFAOYSA-N", "seeAlso": "compound:18134", "altLabel": [ "N-ethylperfluoroctaansulfonamido-azijnzuur", "n-ethylperfluor-n-octaansulfonamido-azijnzuur (etpfosaa)", 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"94795-74-1" ], "formula": "C13H15N3O3", "inchi": "InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)", "iupacName": "2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid", "pubchem": "54738", "smiles": "CC(C)C1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)O)C", "inchikey": "CLQMBPJKHLGMQK-UHFFFAOYSA-N", "seeAlso": "compound:54738", "inScheme": "conceptscheme:chemische_stof", "notation": "imzpr", "prefLabel": "imazapyr" }, { "id": "concept:CLWAXFZCVYJLLM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "4860-03-1", "formula": "C16H33Cl", "inchi": "InChI=1S/C16H33Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3", "iupacName": "1-Chlorohexadecane", "pubchem": "20993", "smiles": "CCCCCCCCCCCCCCCCCl", "inchikey": "CLWAXFZCVYJLLM-UHFFFAOYSA-N", "seeAlso": "compound:20993", "inScheme": "conceptscheme:chemische_stof", "notation": "1ClC16a", "prefLabel": "1-chloorhexadecaan" }, { "id": "concept:CMCJNODIWQEOAI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "117-83-9", "formula": "C20H30O6", "inchi": "InChI=1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3", "iupacName": "bis(2-butoxyethyl) benzene-1,2-dicarboxylate", "pubchem": "8345", "smiles": "CCCCOCCOC(=O)C1=CC=CC=C1C(=O)OCCOCCCC", "inchikey": "CMCJNODIWQEOAI-UHFFFAOYSA-N", "seeAlso": "compound:8345", "inScheme": "conceptscheme:chemische_stof", "notation": "D2C4oxC2yFt", "prefLabel": "di-(2-butoxyethyl)ftalaat" }, { "id": "concept:CMGDVUCDZOBDNL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "29385-43-1", "29878-31-7" ], "formula": "C7H7N3", "inchi": "InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10)", "iupacName": "4-methyl-2H-benzotriazole", "pubchem": "122499", "smiles": "CC1=CC=CC2=NNN=C12", "inchikey": "CMGDVUCDZOBDNL-UHFFFAOYSA-N", "seeAlso": "compound:122499", "altLabel": "4-methyl-1H-benzotriazool", "inScheme": "conceptscheme:chemische_stof", "notation": [ "4C1y1Hbztazl", "C1y1Hbztazl" ], "prefLabel": "methyl-1H-benzotriazool" }, { "id": "concept:CMOYPQWMTBSLJK-KAMYIIQDSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "140-03-4", "formula": "C21H38O4", "inchi": "InChI=1S/C21H38O4/c1-4-5-6-13-16-20(25-19(2)22)17-14-11-9-7-8-10-12-15-18-21(23)24-3/h11,14,20H,4-10,12-13,15-18H2,1-3H3/b14-11-", "iupacName": "methyl (Z)-12-acetyloxyoctadec-9-enoate", "pubchem": "5282107", "smiles": "CCCCCCC(CC=CCCCCCCCC(=O)OC)OC(=O)C", "inchikey": "CMOYPQWMTBSLJK-KAMYIIQDSA-N", "seeAlso": "compound:5282107", "altLabel": "methyl O-acetylricinoleaat", "inScheme": "conceptscheme:chemische_stof", "notation": "C1yOactrcnla", "prefLabel": "methyl o-acetylricinoleaat" }, { "id": "concept:CMSMOCZEIVJLDB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "50-18-0", "60007-95-6", "60007-96-7", "60030-72-0", "75526-90-8" ], "formula": "C7H15Cl2N2O2P", "inchi": "InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)", "iupacName": "['(2S)-N,N-bis(2-chloroethyl)-2-oxo-1-oxa-3-aza-2$l^{5}-phosphacyclohexan-2-amine', 'N,N-bis(2-chloroethyl)-2-hydroxy-1,3,2-oxazaphosphinan-2-ium-2-amine', '(2R)-N,N-bis(2-chloroethyl)-2-oxo-1-oxa-3-aza-2$l^{5}-phosphacyclohexan-2-amine', 'N,N-bis(2-chloroethyl)-2-oxo-1-oxa-3-aza-2$l^{5}-phosphacyclohexan-2-amine']", "pubchem": "2907", "smiles": "C1CNP(=O)(OC1)N(CCCl)CCCl", "inchikey": "CMSMOCZEIVJLDB-UHFFFAOYSA-N", "seeAlso": "compound:2907", "inScheme": "conceptscheme:chemische_stof", "notation": "cycffAd", "prefLabel": "cyclofosfamide" }, { "id": "concept:CMVQZRLQEOAYSW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "27900-75-0", "3209-22-1" ], "formula": "C6H3Cl2NO2", "inchi": "InChI=1S/C6H3Cl2NO2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H", "iupacName": "1,2-Dichloro-3-nitrobenzene", "pubchem": "18555", "smiles": "C1=CC(=C(C(=C1)Cl)Cl)[N+](=O)[O-]", "inchikey": "CMVQZRLQEOAYSW-UHFFFAOYSA-N", "seeAlso": "compound:18555", "closeMatch": [ "wise:CAS_3209-22-1", "concept:CMVQZRLQEOAYSW-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_3209-22-1", "concept:CMVQZRLQEOAYSW-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_3209-22-1", "concept:CMVQZRLQEOAYSW-UHFFFAOYSA-N" ], "notation": "23DClNO2Ben", "prefLabel": "2,3-dichloornitrobenzeen", "semanticRelation": [ "wise:CAS_3209-22-1", "concept:CMVQZRLQEOAYSW-UHFFFAOYSA-N" ] }, { "id": "concept:CMWTZPSULFXXJA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "22204-53-1", "23981-80-8", "26159-31-9" ], "formula": "C14H14O3", "inchi": "InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)", "iupacName": "2-(6-methoxynaphthalen-2-yl)propanoic acid", "pubchem": "1302", "smiles": "CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O", "inchikey": "CMWTZPSULFXXJA-UHFFFAOYSA-N", "seeAlso": "compound:1302", "closeMatch": [ "wise:CAS_22204-53-1", "concept:CMWTZPSULFXXJA-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_22204-53-1", "concept:CMWTZPSULFXXJA-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_22204-53-1", "concept:CMWTZPSULFXXJA-UHFFFAOYSA-N" ], "notation": "napxn", "prefLabel": "naproxen", "semanticRelation": [ "wise:CAS_22204-53-1", "concept:CMWTZPSULFXXJA-UHFFFAOYSA-N" ] }, { "id": "concept:CNCOEDDPFOAUMB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "160278-55-7", "176598-18-8", "194091-52-6", "90456-67-0", "924-42-5" ], "formula": "C4H7NO2", "inchi": "InChI=1S/C4H7NO2/c1-2-4(7)5-3-6/h2,6H,1,3H2,(H,5,7)", "iupacName": "N-(hydroxymethyl)prop-2-enamide", "pubchem": "13543", "smiles": "C=CC(=O)NCO", "inchikey": "CNCOEDDPFOAUMB-UHFFFAOYSA-N", "seeAlso": "compound:13543", "inScheme": "conceptscheme:chemische_stof", "notation": "C1olacAd", "prefLabel": "methanolacrylamide" }, { "id": "concept:CNFMJLVJDNGPHR-UKTHLTGXSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "76608-88-3", "formula": "C15H25N3O", "inchi": "InChI=1S/C15H25N3O/c1-15(2,3)14(19)13(18-11-16-10-17-18)9-12-7-5-4-6-8-12/h9-12,14,19H,4-8H2,1-3H3/b13-9+", "iupacName": "['1-cyclohexyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol', '(E)-1-cyclohexyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol']", "pubchem": "6437842", "smiles": "CC(C)(C)C(C(=CC1CCCCC1)N2C=NC=N2)O", "inchikey": "CNFMJLVJDNGPHR-UKTHLTGXSA-N", "seeAlso": "compound:6437842", "inScheme": "conceptscheme:chemische_stof", "notation": "Taptnl", "prefLabel": "triapentenol" }, { "id": "concept:CNKHSLKYRMDDNQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "112226-61-6", "formula": "C18H19ClN2O2", "inchi": "InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22)", "iupacName": "N'-(benzoyl)-N'-tert-butyl-4-chlorobenzohydrazide", "pubchem": "114994", "smiles": "CC(C)(C)N(C(=O)C1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)Cl", "inchikey": "CNKHSLKYRMDDNQ-UHFFFAOYSA-N", "seeAlso": "compound:114994", "inScheme": "conceptscheme:chemische_stof", "notation": "halfnzde", "prefLabel": "halofenozide" }, { "id": "concept:CNQCVBJFEGMYDW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "22537-19-5", "formula": "Lr", "inchi": "InChI=1S/Lr", "iupacName": "LAWRENCIUM", "pubchem": "31192", "smiles": "[Lr]", "inchikey": "CNQCVBJFEGMYDW-UHFFFAOYSA-N", "seeAlso": "compound:31192", "inScheme": "conceptscheme:chemische_stof", "notation": "Lr", "prefLabel": "lawrencium" }, { "id": "concept:CNYGFPPAGUCRIC-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2437-29-8", "formula": "C52H54N4O12", "inchi": "InChI=1S/2C23H25N2.3C2H2O4/c2*1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4;3*3-1(4)2(5)6/h2*5-17H,1-4H3;3*(H,3,4)(H,5,6)/q2*+1;;;/p-2", "iupacName": "[4-[(4-dimethylaminophenyl)-phenylmethylidene]-1-cyclohexa-2,5-dienylidene]-dimethylazanium; 2-hydroxy-2-oxoacetate; oxalic acid", "pubchem": "2724411", "smiles": "CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3.CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3.C(=O)(C(=O)O)O.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O", "inchikey": "CNYGFPPAGUCRIC-UHFFFAOYSA-L", "seeAlso": "compound:2724411", "inScheme": "conceptscheme:chemische_stof", "notation": "malcgoxlt", "prefLabel": "malachietgroen-oxalaat" }, { "id": "concept:COAUHYBSXMIJDK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "422-56-0", "formula": "C3HCl2F5", "inchi": "InChI=1S/C3HCl2F5/c4-1(5)2(6,7)3(8,9)10/h1H", "iupacName": "3,3-DICHLORO-1,1,1,2,2-PENTAFLUOROPROPANE", "pubchem": "61112", "smiles": "C(C(C(F)(F)F)(F)F)(Cl)Cl", "inchikey": "COAUHYBSXMIJDK-UHFFFAOYSA-N", "seeAlso": "compound:61112", "inScheme": "conceptscheme:chemische_stof", "notation": "HCFK225ca", "prefLabel": "3,3-dichloor-1,1,1,2,2-pentafluorpropaan" }, { "id": "concept:COBPKKZHLDDMTB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "143-22-6", "formula": "C10H22O4", "inchi": "InChI=1S/C10H22O4/c1-2-3-5-12-7-9-14-10-8-13-6-4-11/h11H,2-10H2,1H3", "iupacName": "2-[2-(2-Butoxyethoxy)ethoxy]ethanol", "pubchem": "8923", "smiles": "CCCCOCCOCCOCCO", "inchikey": "COBPKKZHLDDMTB-UHFFFAOYSA-N", "seeAlso": "compound:8923", "inScheme": "conceptscheme:chemische_stof", "notation": "222C4oxC2oxC", "prefLabel": "2-(2-(2-butoxyethoxy)ethoxy)ethanol" }, { "id": "concept:CONWAEURSVPLRM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "143956-87-0", "77501-63-4", "83513-60-4" ], "formula": "C19H15ClF3NO7", "inchi": "InChI=1S/C19H15ClF3NO7/c1-3-29-17(25)10(2)30-18(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23/h4-10H,3H2,1-2H3", "iupacName": "(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate", "pubchem": "62276", "smiles": "CCOC(=O)C(C)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]", "inchikey": "CONWAEURSVPLRM-UHFFFAOYSA-N", "seeAlso": "compound:62276", "inScheme": "conceptscheme:chemische_stof", "notation": "lactfn", "prefLabel": "lactofen" }, { "id": "concept:COYBRKAVBMYYSF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "99607-70-2", "formula": "C18H22ClNO3", "inchi": "InChI=1S/C18H22ClNO3/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h6,8-11,13H,3-5,7,12H2,1-2H3", "iupacName": "heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate", "pubchem": "93528", "smiles": "CCCCCC(C)OC(=O)COC1=C2C(=C(C=C1)Cl)C=CC=N2", "inchikey": "COYBRKAVBMYYSF-UHFFFAOYSA-N", "seeAlso": "compound:93528", "inScheme": "conceptscheme:chemische_stof", "notation": "cloqtcmxl", "prefLabel": "cloquintoceet-mexyl" }, { "id": "concept:CPELXLSAUQHCOX-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "24959-67-9", "7726-95-6" ], "formula": "Br-", "inchi": "InChI=1S/BrH/h1H/p-1", "iupacName": "bromide", "pubchem": "259", "smiles": "[Br-]", "inchikey": "CPELXLSAUQHCOX-UHFFFAOYSA-M", "seeAlso": "compound:259", "altLabel": "bromide", "closeMatch": [ "wise:CAS_24959-67-9", "concept:CPELXLSAUQHCOX-UHFFFAOYSA-M" ], "exactMatch": [ "wise:CAS_24959-67-9", "concept:CPELXLSAUQHCOX-UHFFFAOYSA-M" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_24959-67-9", "concept:CPELXLSAUQHCOX-UHFFFAOYSA-M" ], "notation": [ "Br", "Br2" ], "prefLabel": "dibroom", "semanticRelation": [ "wise:CAS_24959-67-9", "concept:CPELXLSAUQHCOX-UHFFFAOYSA-M" ] }, { "id": "concept:CPEUVMUXAHMANV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "31430-15-6", "formula": "C16H12FN3O3", "inchi": "InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22)", "iupacName": "methyl N-[6-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate", "pubchem": "35802", "smiles": "COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=C(C=C3)F", "inchikey": "CPEUVMUXAHMANV-UHFFFAOYSA-N", "seeAlso": "compound:35802", "altLabel": "flubendazol", "inScheme": "conceptscheme:chemische_stof", "notation": "flubdzle", "prefLabel": "flubendazole" }, { "id": "concept:CPJSUEIXXCENMM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "62-44-2", "formula": "C10H13NO2", "inchi": "InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)", "iupacName": "N-(4-Ethoxyphenyl)acetamide", "pubchem": "4754", "smiles": "CCOC1=CC=C(C=C1)NC(=O)C", "inchikey": "CPJSUEIXXCENMM-UHFFFAOYSA-N", "seeAlso": "compound:4754", "inScheme": "conceptscheme:chemische_stof", "notation": "fenctne", "prefLabel": "fenacitine" }, { "id": "concept:CPLXHLVBOLITMK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1309-48-4", "13589-16-7", "185461-91-0", "187036-80-2", "52933-73-0", "82375-77-7" ], "formula": "MgO", "inchi": "InChI=1S/Mg.O", "iupacName": "oxomagnesium", "pubchem": "14792", "smiles": "O=[Mg]", "inchikey": "CPLXHLVBOLITMK-UHFFFAOYSA-N", "seeAlso": "compound:14792", "inScheme": "conceptscheme:chemische_stof", "notation": "MgO", "prefLabel": "magnesiumoxide" }, { "id": "concept:CQEYYJKEWSMYFG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "112790-39-3", "126492-54-4", "141-32-2", "164251-78-9", "220713-31-5", "56257-66-0", "62362-39-4", "71343-67-4", "81989-46-0", "86090-89-3", "9003-49-0" ], "formula": "C7H12O2", "inchi": "InChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3", "iupacName": "butyl prop-2-enoate", "pubchem": "8846", "smiles": "CCCCOC(=O)C=C", "inchikey": "CQEYYJKEWSMYFG-UHFFFAOYSA-N", "seeAlso": "compound:8846", "altLabel": "n-butylacrylaat", "inScheme": "conceptscheme:chemische_stof", "notation": "C4yaclt", "prefLabel": "butylacrylaat" }, { "id": "concept:CRBJBYGJVIBWIY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "25168-06-3", "88-69-7" ], "formula": "C9H12O", "inchi": "InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3", "iupacName": "2-propan-2-ylphenol", "pubchem": "6943", "smiles": "CC(C)C1=CC=CC=C1O", "inchikey": "CRBJBYGJVIBWIY-UHFFFAOYSA-N", "seeAlso": "compound:6943", "inScheme": "conceptscheme:chemische_stof", "notation": "2iC3yFol", "prefLabel": "2-isopropylfenol" }, { "id": "concept:CRCBRZBVCDKPGA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "52663-61-3", "formula": "C12H5Cl5", "inchi": "InChI=1S/C12H5Cl5/c13-6-1-2-10(15)8(3-6)9-4-7(14)5-11(16)12(9)17/h1-5H", "iupacName": "1,2,5-trichloro-3-(2,5-dichlorophenyl)benzene", "pubchem": "40469", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C(=CC(=C2)Cl)Cl)Cl)Cl", "inchikey": "CRCBRZBVCDKPGA-UHFFFAOYSA-N", "seeAlso": "compound:40469", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB92", "prefLabel": "2,2',3,5,5'-pentachloorbifenyl" }, { "id": "concept:CRDAMVZIKSXKFV-YFVJMOTDSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "106-28-5", "4602-84-0" ], "formula": "C15H26O", "inchi": "InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+", "iupacName": "['3,7,11-trimethyldodeca-2,6,10-trien-1-ol', '(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol']", "pubchem": "445070", "smiles": "CC(=CCCC(=CCCC(=CCO)C)C)C", "inchikey": "CRDAMVZIKSXKFV-YFVJMOTDSA-N", "seeAlso": "compound:445070", "inScheme": "conceptscheme:chemische_stof", "notation": "farnsl", "prefLabel": "farnesol" }, { "id": "concept:CRHGSCXKJPJNAB-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "108731-70-0", "72178-02-0" ], "formula": "C15H9ClF3N2NaO6S", "inchi": "InChI=1S/C15H10ClF3N2O6S.Na/c1-28(25,26)20-14(22)10-7-9(3-4-12(10)21(23)24)27-13-5-2-8(6-11(13)16)15(17,18)19;/h2-7H,1H3,(H,20,22);/q;+1/p-1", "iupacName": "sodium 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylsulfonyl-2-nitrobenzenecarboximidate", "pubchem": "60267", "smiles": "CS(=O)(=O)N=C(C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-])[O-].[Na+]", "inchikey": "CRHGSCXKJPJNAB-UHFFFAOYSA-M", "seeAlso": "compound:60267", "inScheme": "conceptscheme:chemische_stof", "notation": "fomsfn", "prefLabel": "fomesafen" }, { "id": "concept:CRPUJAZIXJMDBK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "565-00-4", "5794-04-7", "79-92-5" ], "formula": "C10H16", "inchi": "InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3", "iupacName": "6,6-dimethyl-5-methylidenebicyclo[2.2.1]heptane", "pubchem": "6616", "smiles": "CC1(C2CCC(C2)C1=C)C", "inchikey": "CRPUJAZIXJMDBK-UHFFFAOYSA-N", "seeAlso": "compound:6616", "inScheme": "conceptscheme:chemische_stof", "notation": "campn", "prefLabel": "campheen" }, { "id": "concept:CRQQGFGUEAVUIL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "101963-73-9", "1897-45-6", "37223-69-1" ], "formula": "C8Cl4N2", "inchi": "InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14", "iupacName": "2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile", "pubchem": "15910", "smiles": "C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)C#N)Cl", "inchikey": "CRQQGFGUEAVUIL-UHFFFAOYSA-N", "seeAlso": "compound:15910", "closeMatch": [ "wise:CAS_1897-45-6", "concept:CRQQGFGUEAVUIL-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_1897-45-6", "concept:CRQQGFGUEAVUIL-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_1897-45-6", "concept:CRQQGFGUEAVUIL-UHFFFAOYSA-N" ], "notation": "Cltlnl", "prefLabel": "chloorthalonil", "semanticRelation": [ "wise:CAS_1897-45-6", "concept:CRQQGFGUEAVUIL-UHFFFAOYSA-N" ] }, { "id": "concept:CRVGTESFCCXCTH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "105-59-9", "511262-76-3" ], "formula": "C5H13NO2", "inchi": "InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3", "iupacName": "2-(2-hydroxyethyl-methylamino)ethanol", "pubchem": "7767", "smiles": "CN(CCO)CCO", "inchikey": "CRVGTESFCCXCTH-UHFFFAOYSA-N", "seeAlso": "compound:7767", "inScheme": "conceptscheme:chemische_stof", "notation": "22C1yimnDC2o", "prefLabel": "2,2'-methyliminodiethanol" }, { "id": "concept:CSCPPACGZOOCGX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "67-64-1", "formula": "C3H6O", "inchi": "InChI=1S/C3H6O/c1-3(2)4/h1-2H3", "iupacName": "propan-2-one", "pubchem": "180", "smiles": "CC(=O)C", "inchikey": "CSCPPACGZOOCGX-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2", "seeAlso": "compound:180", "inScheme": "conceptscheme:chemische_stof", "notation": "actn", "prefLabel": "aceton" }, { "id": "concept:CSEBNABAWMZWIF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "13252-13-6", "26099-32-1" ], "formula": "C6HF11O3", "inchi": "InChI=1S/C6HF11O3/c7-2(1(18)19,4(10,11)12)20-6(16,17)3(8,9)5(13,14)15/h(H,18,19)", "iupacName": "2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoic acid", "pubchem": "114481", "smiles": "C(=O)(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)O", "inchikey": "CSEBNABAWMZWIF-UHFFFAOYSA-N", "seeAlso": "compound:114481", "altLabel": [ "2,3,3,3-tetrafluor-2(heptafluorpropoxy)propionzuur", "perfluor-2-propoxypropaanzuur (hfpo-da)", "perfluor-2-propoxypropaanzuur" ], "inScheme": "conceptscheme:chemische_stof", "notation": [ "FRD-903", "HFPO-DA" ], "prefLabel": "2,3,3,3-tetrafluor-2-(heptafluorpropoxy)propionzuur" }, { "id": "concept:CSHWQDPOILHKBI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "198-55-0", "77392-71-3" ], "formula": "C20H12", "inchi": "InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H", "iupacName": "Perylene", "pubchem": "9142", "smiles": "C1=CC2=C3C(=C1)C4=CC=CC5=C4C(=CC=C5)C3=CC=C2", "inchikey": "CSHWQDPOILHKBI-UHFFFAOYSA-N", "seeAlso": "compound:9142", "closeMatch": [ "wise:CAS_198-55-0", "concept:CSHWQDPOILHKBI-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_198-55-0", "concept:CSHWQDPOILHKBI-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_198-55-0", "concept:CSHWQDPOILHKBI-UHFFFAOYSA-N" ], "notation": "Pe", "prefLabel": "peryleen", "semanticRelation": [ "wise:CAS_198-55-0", "concept:CSHWQDPOILHKBI-UHFFFAOYSA-N" ] }, { "id": "concept:CSNIZNHTOVFARY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "272-16-2", "formula": "C7H5NS", "inchi": "InChI=1S/C7H5NS/c1-2-4-7-6(3-1)5-8-9-7/h1-5H", "iupacName": "1,2-benzothiazole", "pubchem": "9225", "smiles": "C1=CC=C2C(=C1)C=NS2", "inchikey": "CSNIZNHTOVFARY-UHFFFAOYSA-N", "seeAlso": "compound:9225", "inScheme": "conceptscheme:chemische_stof", "notation": "12Benitazl", "prefLabel": "1,2-benzisothiazool" }, { "id": "concept:CSWBSLXBXRFNST-MQQKCMAXSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "33956-49-9", "76600-88-9" ], "formula": "C12H22O", "inchi": "InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-5,13H,6-12H2,1H3/b3-2+,5-4+", "iupacName": "['(8E,10E)-dodeca-8,10-dien-1-ol', 'dodeca-8,10-dien-1-ol']", "pubchem": "1787910", "smiles": "CC=CC=CCCCCCCCO", "inchikey": "CSWBSLXBXRFNST-MQQKCMAXSA-N", "seeAlso": "compound:1787910", "inScheme": "conceptscheme:chemische_stof", "notation": "codlmn", "prefLabel": "codlemon" }, { "id": "concept:CSWIKHNSBZVWNQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "106700-29-2", "formula": "C16H22ClNO2", "inchi": "InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3", "iupacName": "2-chloro-N-(2-ethoxyethyl)-N-(2-methyl-1-phenylprop-1-enyl)acetamide", "pubchem": "6450826", "smiles": "CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1", "inchikey": "CSWIKHNSBZVWNQ-UHFFFAOYSA-N", "seeAlso": "compound:6450826", "inScheme": "conceptscheme:chemische_stof", "notation": "petoamd", "prefLabel": "pethoxamid" }, { "id": "concept:CTJBHIROCMPUKL-WEVVVXLNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "34681-23-7", "formula": "C7H14N2O4S", "inchi": "InChI=1S/C7H14N2O4S/c1-5(6(2)14(4,11)12)9-13-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5+", "iupacName": "(3-methylsulfonylbutan-2-ylideneamino) N-methylcarbamate", "pubchem": "9571009", "smiles": "CC(C(=NOC(=O)NC)C)S(=O)(=O)C", "inchikey": "CTJBHIROCMPUKL-WEVVVXLNSA-N", "seeAlso": "compound:9571009", "inScheme": "conceptscheme:chemische_stof", "notation": "butcbOxmsfn", "prefLabel": "butocarboximsulfon" }, { "id": "concept:CTKINSOISVBQLD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "556-52-5", "61915-27-3", "98913-54-3" ], "formula": "C3H6O2", "inchi": "InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2", "iupacName": "oxiran-2-ylmethanol", "pubchem": "11164", "smiles": "C1C(O1)CO", "inchikey": "CTKINSOISVBQLD-UHFFFAOYSA-N", "seeAlso": "compound:11164", "inScheme": "conceptscheme:chemische_stof", "notation": "glycdl", "prefLabel": "glycidol" }, { "id": "concept:CTPKSRZFJSJGML-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "95-05-6", "formula": "C10H20N2S3", "inchi": "InChI=1S/C10H20N2S3/c1-5-11(6-2)9(13)15-10(14)12(7-3)8-4/h5-8H2,1-4H3", "iupacName": "diethylcarbamothioyl diethylaminomethanedithioate", "pubchem": "7215", "smiles": "CCN(CC)C(=S)SC(=S)N(CC)CC", "inchikey": "CTPKSRZFJSJGML-UHFFFAOYSA-N", "seeAlso": "compound:7215", "inScheme": "conceptscheme:chemische_stof", "notation": "monsfrm", "prefLabel": "monosulfiram" }, { "id": "concept:CTQNGGLPUBDAKN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "68411-84-7", "95-47-6" ], "formula": "C8H10", "inchi": "InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3", "iupacName": "1,2-Dimethylbenzene", "pubchem": "7237", "smiles": "CC1=CC=CC=C1C", "inchikey": "CTQNGGLPUBDAKN-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2 'xylenen'", "seeAlso": "compound:7237", "altLabel": [ "1,2-Dimethylbenzeen", "1,2-xyleen", "o-xyleen" ], "closeMatch": [ "wise:CAS_95-47-6", "concept:CTQNGGLPUBDAKN-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_95-47-6", "concept:CTQNGGLPUBDAKN-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_95-47-6", "concept:CTQNGGLPUBDAKN-UHFFFAOYSA-N" ], "notation": "12xyln", "prefLabel": "ortho-xyleen", "semanticRelation": [ "wise:CAS_95-47-6", "concept:CTQNGGLPUBDAKN-UHFFFAOYSA-N" ] }, { "id": "concept:CTRLABGOLIVAIY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "28721-07-5", "formula": "C15H12N2O2", "inchi": "InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)", "iupacName": "5-oxo-6H-benzo[b][1]benzazepine-11-carboxamide", "pubchem": "34312", "smiles": "C1C2=CC=CC=C2N(C3=CC=CC=C3C1=O)C(=O)N", "inchikey": "CTRLABGOLIVAIY-UHFFFAOYSA-N", "seeAlso": "compound:34312", "inScheme": "conceptscheme:chemische_stof", "notation": "oxcbmzpne", "prefLabel": "oxcarbamazepine" }, { "id": "concept:CTSLUCNDVMMDHG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "314-40-9", "formula": "C9H13BrN2O2", "inchi": "InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)", "iupacName": "5-bromo-3-butan-2-yl-6-methyl-1H-pyrimidine-2,4-dione", "pubchem": "9411", "smiles": "CCC(C)N1C(=O)C(=C(NC1=O)C)Br", "inchikey": "CTSLUCNDVMMDHG-UHFFFAOYSA-N", "seeAlso": "compound:9411", "closeMatch": [ "wise:CAS_314-40-9", "concept:CTSLUCNDVMMDHG-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_314-40-9", "concept:CTSLUCNDVMMDHG-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_314-40-9", "concept:CTSLUCNDVMMDHG-UHFFFAOYSA-N" ], "notation": "bromcl", "prefLabel": "bromacil", "semanticRelation": [ "wise:CAS_314-40-9", "concept:CTSLUCNDVMMDHG-UHFFFAOYSA-N" ] }, { "id": "concept:CTTHWASMBLQOFR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "120923-37-7", "formula": "C9H15N5O7S2", "inchi": "InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15)", "iupacName": "3-(4,6-dimethoxypyrimidin-2-yl)-1-(methyl-methylsulfonylsulfamoyl)urea", "pubchem": "91777", "smiles": "CN(S(=O)(=O)C)S(=O)(=O)NC(=O)NC1=NC(=CC(=N1)OC)OC", "inchikey": "CTTHWASMBLQOFR-UHFFFAOYSA-N", "seeAlso": "compound:91777", "inScheme": "conceptscheme:chemische_stof", "notation": "amdsfrn", "prefLabel": "amidosulfuron" }, { "id": "concept:CUBICSJJYOPOIA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "20189-42-8", "formula": "C7H9NO2", "inchi": "InChI=1S/C7H9NO2/c1-3-5-4(2)6(9)8-7(5)10/h3H2,1-2H3,(H,8,9,10)", "iupacName": "3-ethyl-4-methylpyrrole-2,5-dione", "pubchem": "29995", "smiles": "CCC1=C(C(=O)NC1=O)C", "inchikey": "CUBICSJJYOPOIA-UHFFFAOYSA-N", "seeAlso": "compound:29995", "inScheme": "conceptscheme:chemische_stof", "notation": "3C2y4C1yprl2", "prefLabel": "3-ethyl-4-methylpyrrol-2,5-dion" }, { "id": "concept:CUDYYMUUJHLCGZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "104512-57-4", "112388-78-0", "12002-35-6", "13588-28-8", "197632-43-2", "34590-94-8", "83730-60-3" ], "formula": "C7H16O3", "inchi": "InChI=1S/C7H16O3/c1-6(4-8)10-5-7(2)9-3/h6-8H,4-5H2,1-3H3", "iupacName": "2-(2-methoxypropoxy)propan-1-ol", "pubchem": "25485", "smiles": "CC(CO)OCC(C)OC", "inchikey": "CUDYYMUUJHLCGZ-UHFFFAOYSA-N", "seeAlso": "compound:25485", "altLabel": "2-(2-methoxypropoxy)-1-propanol", "inScheme": "conceptscheme:chemische_stof", "notation": [ "22C1oxC3ox1C", "DC3yegcC1yEt" ], "prefLabel": "dipropyleenglycolmonomethylether" }, { "id": "concept:CUJJSLYROAWARJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2275-23-2", "formula": "C8H18NO4PS2", "inchi": "InChI=1S/C8H18NO4PS2/c1-9-8(10)4-5-15-6-7-16-14(11,12-2)13-3/h4-7H2,1-3H3,(H,9,10)", "iupacName": "3-(2-dimethoxyphosphorylsulfanylethylsulfanyl)-N-methylpropanamide", "pubchem": "16775", "smiles": "CNC(=O)CCSCCSP(=O)(OC)OC", "inchikey": "CUJJSLYROAWARJ-UHFFFAOYSA-N", "seeAlso": "compound:16775", "inScheme": "conceptscheme:chemische_stof", "notation": "vamdton", "prefLabel": "vamidothion" }, { "id": "concept:CUKXSBOAIJILRY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "62572-94-5", "formula": "C14H23NO3", "inchi": "InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3", "iupacName": "1-[4-(2-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol", "pubchem": "162181", "smiles": "CC(C)NCC(COC1=CC=C(C=C1)CCO)O", "inchikey": "CUKXSBOAIJILRY-UHFFFAOYSA-N", "seeAlso": "compound:162181", "inScheme": "conceptscheme:chemische_stof", "notation": "odC1ymtpll", "prefLabel": "o-desmethylmetoprolol" }, { "id": "concept:CUONGYYJJVDODC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "109-77-3", "144804-99-9" ], "formula": "C3H2N2", "inchi": "InChI=1S/C3H2N2/c4-2-1-3-5/h1H2", "iupacName": "Propanedinitrile", "pubchem": "8010", "smiles": "C(C#N)C#N", "inchikey": "CUONGYYJJVDODC-UHFFFAOYSA-N", "seeAlso": "compound:8010", "inScheme": "conceptscheme:chemische_stof", "notation": "malnntl", "prefLabel": "malononitril" }, { "id": "concept:CURLTUGMZLYLDI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12181-60-1", "122427-25-2", "124-38-9", "18923-20-1", "34496-91-8", "39310-68-4", "85540-96-1" ], "formula": "CO2", "inchi": "InChI=1S/CO2/c2-1-3", "iupacName": "carbon dioxide", "pubchem": "280", "smiles": "C(=O)=O", "inchikey": "CURLTUGMZLYLDI-UHFFFAOYSA-N", "comment": [ "VLAR II (D1, definities)", "VLAR III (D3, Art. 3.6.2.6.1) (CO2-gehalte'" ], "seeAlso": "compound:280", "altLabel": "koolstofdioxide (CO2)", "inScheme": "conceptscheme:chemische_stof", "notation": "CO2", "prefLabel": "koolstofdioxide" }, { "id": "concept:CURUTKGFNZGFSE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "104959-55-9", "77-19-0" ], "formula": "C19H35NO2", "inchi": "InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3", "iupacName": "2-diethylaminoethyl 1-cyclohexylcyclohexane-1-carboxylate", "pubchem": "3042", "smiles": "CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2", "inchikey": "CURUTKGFNZGFSE-UHFFFAOYSA-N", "seeAlso": "compound:3042", "inScheme": "conceptscheme:chemische_stof", "notation": "Dccvrne", "prefLabel": "dicycloverine" }, { "id": "concept:CUTPKDUMZWIJKT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3330-15-2", "formula": "C5HF11O", "inchi": "InChI=1S/C5HF11O/c6-1(2(7,8)9)17-5(15,16)3(10,11)4(12,13)14/h1H", "iupacName": "1,1,1,2,2,3,3-heptafluoro-3-(1,2,2,2-tetrafluoroethoxy)propane", "pubchem": "94258", "smiles": "C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F", "inchikey": "CUTPKDUMZWIJKT-UHFFFAOYSA-N", "seeAlso": "compound:94258", "inScheme": "conceptscheme:chemische_stof", "notation": "F7C3yF4C2yEt", "prefLabel": "heptafluorpropyl 1,2,2,2-tetrafluorethylether" }, { "id": "concept:CUUQUEAUUPYEKK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "5877-42-9", "formula": "C10H18O", "inchi": "InChI=1S/C10H18O/c1-4-7-8-9(5-2)10(11)6-3/h3,9-11H,4-5,7-8H2,1-2H3", "iupacName": "4-Ethyloct-1-yn-3-ol", "pubchem": "93012", "smiles": "CCCCC(CC)C(C#C)O", "inchikey": "CUUQUEAUUPYEKK-UHFFFAOYSA-N", "seeAlso": "compound:93012", "inScheme": "conceptscheme:chemische_stof", "notation": "4C2y1ot3ol", "prefLabel": "4-ethyl-1-octyn-3-ol" }, { "id": "concept:CUVLMZNMSPJDON-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "102646-52-6", "12612-71-4", "158884-53-8", "220522-64-5", "29911-28-2", "30941-36-7", "36563-43-6", "37335-69-6", "39364-14-2", "39364-15-3", "57904-07-1", "59029-72-0", "71714-72-2", "83931-37-7", "9003-13-8", "9007-07-2", "9009-42-1" ], "formula": "C10H22O3", "inchi": "InChI=1S/C10H22O3/c1-4-5-6-12-8-10(3)13-7-9(2)11/h9-11H,4-8H2,1-3H3", "iupacName": "1-(1-butoxypropan-2-yloxy)propan-2-ol", "pubchem": "24752", "smiles": "CCCCOCC(C)OCC(C)O", "inchikey": "CUVLMZNMSPJDON-UHFFFAOYSA-N", "seeAlso": "compound:24752", "inScheme": "conceptscheme:chemische_stof", "notation": "C4OxplC3yegc", "prefLabel": "butoxypolypropyleenglycol" }, { "id": "concept:CVHZOJJKTDOEJC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "126987-83-5", "474-91-9", "61255-27-4", "81-07-2" ], "formula": "C7H5NO3S", "inchi": "InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)", "iupacName": "1,1-dioxo-1,2-benzothiazol-3-one", "pubchem": "5143", "smiles": "C1=CC=C2C(=C1)C(=O)NS2(=O)=O", "inchikey": "CVHZOJJKTDOEJC-UHFFFAOYSA-N", "seeAlso": "compound:5143", "inScheme": "conceptscheme:chemische_stof", "notation": "saccrne", "prefLabel": "saccharine" }, { "id": "concept:CVKMFSAVYPAZTQ-ZCFIWIBFSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "4536-23-6", "formula": "C7H13O2-", "inchi": "InChI=1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/p-1/t6-/m1/s1", "iupacName": "(2R)-2-methylhexanoate", "pubchem": "6999857", "smiles": "CCCCC(C)C(=O)[O-]", "inchikey": "CVKMFSAVYPAZTQ-ZCFIWIBFSA-M", "seeAlso": "compound:6999857", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1yC6azr", "prefLabel": "2-methylhexaanzuur" }, { "id": "concept:CVQODEWAPZVVBU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2655-14-3", "formula": "C10H13NO2", "inchi": "InChI=1S/C10H13NO2/c1-7-4-8(2)6-9(5-7)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)", "iupacName": "(3,5-dimethylphenyl) N-methylcarbamate", "pubchem": "17563", "smiles": "CC1=CC(=CC(=C1)OC(=O)NC)C", "inchikey": "CVQODEWAPZVVBU-UHFFFAOYSA-N", "seeAlso": "compound:17563", "inScheme": "conceptscheme:chemische_stof", "notation": "XMC", "prefLabel": "3,5-xylylmethylcarbamaat" }, { "id": "concept:CVRALZAYCYJELZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "21609-90-5", "73270-49-2", "73307-66-1", "73307-67-2" ], "formula": "C13H10BrCl2O2PS", "inchi": "InChI=1S/C13H10BrCl2O2PS/c1-17-19(20,9-5-3-2-4-6-9)18-13-8-11(15)10(14)7-12(13)16/h2-8H,1H3", "iupacName": "(4-bromo-2,5-dichlorophenoxy)-methoxy-phenyl-sulfanylidenephosphorane", "pubchem": "30709", "smiles": "COP(=S)(C1=CC=CC=C1)OC2=CC(=C(C=C2Cl)Br)Cl", "inchikey": "CVRALZAYCYJELZ-UHFFFAOYSA-N", "seeAlso": "compound:30709", "inScheme": "conceptscheme:chemische_stof", "notation": "leptfs", "prefLabel": "leptofos" }, { "id": "concept:CVUGPAFCQJIYDT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "58633-26-4", "789-02-6" ], "formula": "C14H9Cl5", "inchi": "InChI=1S/C14H9Cl5/c15-10-7-5-9(6-8-10)13(14(17,18)19)11-3-1-2-4-12(11)16/h1-8,13H", "iupacName": "1-chloro-4-[2,2,2-trichloro-1-(2-chlorophenyl)ethyl]benzene", "pubchem": "13089", "smiles": "C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl", "inchikey": "CVUGPAFCQJIYDT-UHFFFAOYSA-N", "seeAlso": "compound:13089", "altLabel": "2,4'-dichloordifenyltrichloorethaan", "closeMatch": [ "wise:CAS_789-02-6", "concept:CVUGPAFCQJIYDT-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_789-02-6", "concept:CVUGPAFCQJIYDT-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_789-02-6", "concept:CVUGPAFCQJIYDT-UHFFFAOYSA-N" ], "notation": "24DDT", "prefLabel": "o,p’-ddt", "semanticRelation": [ "wise:CAS_789-02-6", "concept:CVUGPAFCQJIYDT-UHFFFAOYSA-N" ] }, { "id": "concept:CVXBEEMKQHEXEN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11095-11-7", "11130-47-5", "27636-33-5", "3197-92-0", "51274-03-4", "52001-89-5", "63-25-2" ], "formula": "C12H11NO2", "inchi": "InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)", "iupacName": "naphthalen-1-yl N-methylcarbamate", "pubchem": "6129", "smiles": "CNC(=O)OC1=CC=CC2=CC=CC=C21", "inchikey": "CVXBEEMKQHEXEN-UHFFFAOYSA-N", "seeAlso": "compound:6129", "closeMatch": [ "wise:CAS_63-25-2", "concept:CVXBEEMKQHEXEN-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_63-25-2", "concept:CVXBEEMKQHEXEN-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_63-25-2", "concept:CVXBEEMKQHEXEN-UHFFFAOYSA-N" ], "notation": "carbrl", "prefLabel": "carbaryl", "semanticRelation": [ "wise:CAS_63-25-2", "concept:CVXBEEMKQHEXEN-UHFFFAOYSA-N" ] }, { "id": "concept:CVZDIUZSWUDGOP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "26542-23-4", "formula": "C4H3Cl2NOS", "inchi": "InChI=1S/C4H3Cl2NOS/c1-7-4(8)2(5)3(6)9-7/h1H3", "iupacName": "4,5-dichloro-2-methyl-1,2-thiazol-3-one", "pubchem": "147017", "smiles": "CN1C(=O)C(=C(S1)Cl)Cl", "inchikey": "CVZDIUZSWUDGOP-UHFFFAOYSA-N", "seeAlso": "compound:147017", "inScheme": "conceptscheme:chemische_stof", "notation": "45DCl2C1y4it", "prefLabel": "4,5-dichloor-2-methyl-4-isothiazoline-3-on" }, { "id": "concept:CWBIFDGMOSWLRQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12001-29-5", "61076-97-9" ], "formula": "H4Mg3O9Si2", "inchi": "InChI=1S/3Mg.2HO4Si.H2O/c;;;2*1-5(2,3)4;/h;;;2*1H;1H2/q3*+2;2*-3;", "iupacName": "trimagnesium hydroxy-trioxidosilane hydrate", "pubchem": "25477", "smiles": "O.O[Si]([O-])([O-])[O-].O[Si]([O-])([O-])[O-].[Mg+2].[Mg+2].[Mg+2]", "inchikey": "CWBIFDGMOSWLRQ-UHFFFAOYSA-N", "seeAlso": "compound:25477", "inScheme": "conceptscheme:chemische_stof", "notation": "chrystl", "prefLabel": "chrysotiel (witte asbest)" }, { "id": "concept:CWFOCCVIPCEQCK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "122453-73-0", "formula": "C15H11BrClF3N2O", "inchi": "InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3", "iupacName": "4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile", "pubchem": "91778", "smiles": "CCOCN1C(=C(C(=C1C(F)(F)F)Br)C#N)C2=CC=C(C=C2)Cl", "inchikey": "CWFOCCVIPCEQCK-UHFFFAOYSA-N", "seeAlso": "compound:91778", "inScheme": "conceptscheme:chemische_stof", "notation": "Clfapr", "prefLabel": "chloorfenapyr" }, { "id": "concept:CWJSHJJYOPWUGX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "101-21-3", "11097-02-2" ], "formula": "C10H12ClNO2", "inchi": "InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)", "iupacName": "propan-2-yl N-(3-chlorophenyl)carbamate", "pubchem": "2728", "smiles": "CC(C)OC(=O)NC1=CC(=CC=C1)Cl", "inchikey": "CWJSHJJYOPWUGX-UHFFFAOYSA-N", "seeAlso": "compound:2728", "altLabel": "chlorpropham", "closeMatch": [ "wise:CAS_101-21-3", "concept:CWJSHJJYOPWUGX-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_101-21-3", "concept:CWJSHJJYOPWUGX-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_101-21-3", "concept:CWJSHJJYOPWUGX-UHFFFAOYSA-N" ], "notation": "Clpfm", "prefLabel": "chloorprofam", "semanticRelation": [ "wise:CAS_101-21-3", "concept:CWJSHJJYOPWUGX-UHFFFAOYSA-N" ] }, { "id": "concept:CWOMTHDOJCARBY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "121-72-2", "formula": "C9H13N", "inchi": "InChI=1S/C9H13N/c1-8-5-4-6-9(7-8)10(2)3/h4-7H,1-3H3", "iupacName": "N,N,3-Trimethylaniline", "pubchem": "8488", "smiles": "CC1=CC(=CC=C1)N(C)C", "inchikey": "CWOMTHDOJCARBY-UHFFFAOYSA-N", "seeAlso": "compound:8488", "altLabel": "N,N,3-trimethylaniline", "inScheme": "conceptscheme:chemische_stof", "notation": "NN3TC1yAn", "prefLabel": "n,n,3-trimethylaniline" }, { "id": "concept:CWRYPZZKDGJXCA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "83-32-9", "formula": "C12H10", "inchi": "InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2", "iupacName": "Acenaphthene", "pubchem": "6734", "smiles": "C1CC2=CC=CC3=C2C1=CC=C3", "inchikey": "CWRYPZZKDGJXCA-UHFFFAOYSA-N", "seeAlso": "compound:6734", "closeMatch": [ "wise:CAS_83-32-9", "concept:CWRYPZZKDGJXCA-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_83-32-9", "concept:CWRYPZZKDGJXCA-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_83-32-9", "concept:CWRYPZZKDGJXCA-UHFFFAOYSA-N" ], "notation": "AcNe", "prefLabel": "acenafteen", "semanticRelation": [ "wise:CAS_83-32-9", "concept:CWRYPZZKDGJXCA-UHFFFAOYSA-N" ] }, { "id": "concept:CWYNVVGOOAEACU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15438-31-0", "formula": "Fe+2", "inchi": "InChI=1S/Fe/q+2", "iupacName": "iron(+2) cation", "pubchem": "27284", "smiles": "[Fe+2]", "inchikey": "CWYNVVGOOAEACU-UHFFFAOYSA-N", "seeAlso": "compound:27284", "inScheme": "conceptscheme:chemische_stof", "notation": "FeII", "prefLabel": "ijzer (tweewaardig)" }, { "id": "concept:CWYZDPHNAGSFQB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "20193-21-9", "formula": "C7H17N", "inchi": "InChI=1S/C7H17N/c1-3-5-7-8-6-4-2/h8H,3-7H2,1-2H3", "iupacName": "N-propylbutan-1-amine", "pubchem": "88399", "smiles": "CCCCNCCC", "inchikey": "CWYZDPHNAGSFQB-UHFFFAOYSA-N", "seeAlso": "compound:88399", "altLabel": "N-propyl-1-butaanamine", "inScheme": "conceptscheme:chemische_stof", "notation": "NC3y1C4aAe", "prefLabel": "n-propyl-1-butaanamine" }, { "id": "concept:CXBDYQVECUFKRK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "628-28-4", "formula": "C5H12O", "inchi": "InChI=1S/C5H12O/c1-3-4-5-6-2/h3-5H2,1-2H3", "iupacName": "1-Methoxybutane", "pubchem": "12338", "smiles": "CCCCOC", "inchikey": "CXBDYQVECUFKRK-UHFFFAOYSA-N", "seeAlso": "compound:12338", "inScheme": "conceptscheme:chemische_stof", "notation": "1C1oxC4a", "prefLabel": "1-methoxybutaan" }, { "id": "concept:CXBMCYHAMVGWJQ-CABCVRRESA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1166-46-7", "28643-67-6", "52556-74-8", "5284-41-3", "7696-12-0" ], "formula": "C19H25NO4", "inchi": "InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3/t14-,15+/m1/s1", "iupacName": "(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate", "pubchem": "24365", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "inchikey": "CXBMCYHAMVGWJQ-CABCVRRESA-N", "seeAlso": "compound:24365", "inScheme": "conceptscheme:chemische_stof", "notation": "T4mtn", "prefLabel": "tetramethrin" }, { "id": "concept:CXGONMQFMIYUJR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "307-55-1", "formula": "C12HF23O2", "inchi": "InChI=1S/C12HF23O2/c13-2(14,1(36)37)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)35/h(H,36,37)", "iupacName": "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoic acid", "pubchem": "67545", "smiles": "C(=O)(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O", "inchikey": "CXGONMQFMIYUJR-UHFFFAOYSA-N", "seeAlso": "compound:67545", "altLabel": [ "perfluor-n-dodecaanzuur (pfdoda)", "perfluor-n-dodecaanzuur", "perfluordodecaanzuur (pfdoda)" ], "inScheme": "conceptscheme:chemische_stof", "notation": [ "PFDoA", "PFDoDA" ], "prefLabel": "perfluordodecaanzuur" }, { "id": "concept:CXJSOEPQXUCJSA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "119-12-0", "formula": "C14H17N2O4PS", "inchi": "InChI=1S/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3", "iupacName": "6-diethoxyphosphinothioyloxy-2-phenylpyridazin-3-one", "pubchem": "8381", "smiles": "CCOP(=S)(OCC)OC1=NN(C(=O)C=C1)C2=CC=CC=C2", "inchikey": "CXJSOEPQXUCJSA-UHFFFAOYSA-N", "seeAlso": "compound:8381", "inScheme": "conceptscheme:chemische_stof", "notation": "pyrdfton", "prefLabel": "pyridafention" }, { "id": "concept:CXNVOWPRHWWCQR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "87999-30-2", "95-69-2" ], "formula": "C7H8ClN", "inchi": "InChI=1S/C7H8ClN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3", "iupacName": "4-Chloro-2-methylaniline", "pubchem": "7251", "smiles": "CC1=C(C=CC(=C1)Cl)N", "inchikey": "CXNVOWPRHWWCQR-UHFFFAOYSA-N", "seeAlso": "compound:7251", "altLabel": "4-chloor-2-methylaniline (p-chloor-o-toluidine)", "inScheme": "conceptscheme:chemische_stof", "notation": "4Cl2C1yAn", "prefLabel": "4-chloor-2-methylaniline" }, { "id": "concept:CXOYNJAHPUASHN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "52663-70-4", "formula": "C12H3Cl7", "inchi": "InChI=1S/C12H3Cl7/c13-5-2-1-4(9(16)12(5)19)8-10(17)6(14)3-7(15)11(8)18/h1-3H", "iupacName": "1,2,4,5-tetrachloro-3-(2,3,4-trichlorophenyl)benzene", "pubchem": "40477", "smiles": "C1=CC(=C(C(=C1C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "CXOYNJAHPUASHN-UHFFFAOYSA-N", "seeAlso": "compound:40477", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB177", "prefLabel": "2,2',3,3',4,5',6-heptachloorbifenyl" }, { "id": "concept:CXRFDZFCGOPDTD-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10182-92-0", "1119-97-7", "114568-24-0", "8044-71-1" ], "formula": "C17H38BrN", "inchi": "InChI=1S/C17H38N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4;/h5-17H2,1-4H3;1H/q+1;/p-1", "iupacName": "trimethyl-tetradecylazanium bromide", "pubchem": "14250", "smiles": "CCCCCCCCCCCCCC[N+](C)(C)C.[Br-]", "inchikey": "CXRFDZFCGOPDTD-UHFFFAOYSA-M", "seeAlso": "compound:14250", "inScheme": "conceptscheme:chemische_stof", "notation": "C14yTC1yNH4B", "prefLabel": "tetradecyltrimethylammonium bromide" }, { "id": "concept:CXWXQJXEFPUFDZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "119-64-2", "68412-24-8" ], "formula": "C10H12", "inchi": "InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2", "iupacName": "1,2,3,4-Tetrahydronaphthalene", "pubchem": "8404", "smiles": "C1CCC2=CC=CC=C2C1", "inchikey": "CXWXQJXEFPUFDZ-UHFFFAOYSA-N", "seeAlso": "compound:8404", "inScheme": "conceptscheme:chemische_stof", "notation": "1234T4HNaf", "prefLabel": "1,2,3,4-tetrahydronaftaleen" }, { "id": "concept:CXZGQIAOTKWCDB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2706-90-3", "formula": "C5HF9O2", "inchi": "InChI=1S/C5HF9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h(H,15,16)", "iupacName": "2,2,3,3,4,4,5,5,5-nonafluoropentanoic acid", "pubchem": "75921", "smiles": "C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O", "inchikey": "CXZGQIAOTKWCDB-UHFFFAOYSA-N", "seeAlso": "compound:75921", "altLabel": [ "perfluor-n-pentaanzuur (pfpea)", "perfluor-n-pentaanzuur", "perfluorpentaanzuur (pfpea)" ], "inScheme": "conceptscheme:chemische_stof", "notation": [ "PFPA", "PFPeA" ], "prefLabel": "perfluorpentaanzuur" }, { "id": "concept:CYEJMVLDXAUOPN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "27193-86-8", "formula": "C18H30O", "inchi": "InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)19/h12-13,15-16,19H,2-11,14H2,1H3", "iupacName": "2-Dodecylphenol", "pubchem": "171144", "smiles": "CCCCCCCCCCCCC1=CC=CC=C1O", "inchikey": "CYEJMVLDXAUOPN-UHFFFAOYSA-N", "seeAlso": "compound:171144", "inScheme": "conceptscheme:chemische_stof", "notation": "sC12yFol", "prefLabel": "som dodecylfenol-isomeren" }, { "id": "concept:CYEKUDPFXBLGHH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "585-34-2", "formula": "C10H14O", "inchi": "InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3", "iupacName": "3-tert-Butylphenol", "pubchem": "11450", "smiles": "CC(C)(C)C1=CC(=CC=C1)O", "inchikey": "CYEKUDPFXBLGHH-UHFFFAOYSA-N", "seeAlso": "compound:11450", "inScheme": "conceptscheme:chemische_stof", "notation": "3ttC4yFol", "prefLabel": "3-tertiair-butylfenol" }, { "id": "concept:CYESCLHCWJKRKM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2327-02-8", "formula": "C7H6Cl2N2O", "inchi": "InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)", "iupacName": "(3,4-DICHLOROPHENYL)UREA", "pubchem": "16854", "smiles": "C1=CC(=C(C=C1NC(=O)N)Cl)Cl", "inchikey": "CYESCLHCWJKRKM-UHFFFAOYSA-N", "seeAlso": "compound:16854", "inScheme": "conceptscheme:chemische_stof", "notation": "134DClFyurum", "prefLabel": "1-(3,4-dichloorfenyl)ureum" }, { "id": "concept:CYQFCXCEBYINGO-IAGOWNOFSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1363-19-5", "14146-29-3", "14146-43-1", "1972-08-3", "26108-45-2", "5957-27-7", "6465-30-1" ], "formula": "C21H30O2", "inchi": "InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1", "iupacName": "(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol", "pubchem": "16078", "smiles": "CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O", "inchikey": "CYQFCXCEBYINGO-IAGOWNOFSA-N", "seeAlso": "compound:16078", "inScheme": "conceptscheme:chemische_stof", "notation": "Thcannbnl", "prefLabel": "tetrahydrocannabinol" }, { "id": "concept:CYRHBNRLQMLULE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "139749-52-3", "63936-56-1", "64589-00-0", "66169-95-7", "68928-79-0" ], "formula": "C12HBr9O", "inchi": "InChI=1S/C12HBr9O/c13-2-1-3(5(15)6(16)4(2)14)22-12-10(20)8(18)7(17)9(19)11(12)21/h1H", "iupacName": "1,2,3,4,5-pentabromo-6-(2,3,4,5-tetrabromophenoxy)benzene", "pubchem": "45472", "smiles": "C1=C(C(=C(C(=C1Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br", "inchikey": "CYRHBNRLQMLULE-UHFFFAOYSA-N", "seeAlso": "compound:45472", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "nonabroomdifenylether" }, { "id": "concept:CYRMSUTZVYGINF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "62185-70-0", "75-69-4", "79620-41-0", "83589-40-6", "91315-61-6" ], "formula": "CCl3F", "inchi": "InChI=1S/CCl3F/c2-1(3,4)5", "iupacName": "trichloro-fluoromethane", "pubchem": "6389", "smiles": "C(F)(Cl)(Cl)Cl", "inchikey": "CYRMSUTZVYGINF-UHFFFAOYSA-N", "comment": "VLAREM II bijlage 4.4.2", "seeAlso": "compound:6389", "altLabel": "trichloorfluormethaan", "closeMatch": [ "wise:CAS_75-69-4", "concept:CYRMSUTZVYGINF-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_75-69-4", "concept:CYRMSUTZVYGINF-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_75-69-4", "concept:CYRMSUTZVYGINF-UHFFFAOYSA-N" ], "notation": "CFK11", "prefLabel": "trichloorfluormethaan", "semanticRelation": [ "wise:CAS_75-69-4", "concept:CYRMSUTZVYGINF-UHFFFAOYSA-N" ] }, { "id": "concept:CYTYCFOTNPOANT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "127-18-4", "formula": "C2Cl4", "inchi": "InChI=1S/C2Cl4/c3-1(4)2(5)6", "iupacName": "1,1,2,2-Tetrachloroethene", "pubchem": "31373", "smiles": "C(=C(Cl)Cl)(Cl)Cl", "inchikey": "CYTYCFOTNPOANT-UHFFFAOYSA-N", "comment": [ " (PER bij droogkuis), 'tetrachloorethyleen', 'tetrachloorethyleen'", "VLAR II Art. 5.4.3.1.4 'perchloorethyleen'", "VLAR II bijl. 4.4.2 'tetrachloorethyleen'" ], "seeAlso": "compound:31373", "altLabel": [ "per (perchloorethyleen)", "tetrachlooretheen (per)", "tetrachlooretheen", "tetrachloorethyleen (per)" ], "closeMatch": [ "wise:CAS_127-18-4", "concept:CYTYCFOTNPOANT-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_127-18-4", "concept:CYTYCFOTNPOANT-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_127-18-4", "concept:CYTYCFOTNPOANT-UHFFFAOYSA-N" ], "notation": "T4ClC2e", "prefLabel": "PER (perchloorethyleen)", "semanticRelation": [ "wise:CAS_127-18-4", "concept:CYTYCFOTNPOANT-UHFFFAOYSA-N" ] }, { "id": "concept:CYXIKYKBLDZZNW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "75-88-7", "formula": "C2H2ClF3", "inchi": "InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2", "iupacName": "2-Chloro-1,1,1-trifluoroethane", "pubchem": "6408", "smiles": "C(C(F)(F)F)Cl", "inchikey": "CYXIKYKBLDZZNW-UHFFFAOYSA-N", "seeAlso": "compound:6408", "inScheme": "conceptscheme:chemische_stof", "notation": "HCFK133a", "prefLabel": "2-chloor-1,1,1-trifluorethaan" }, { "id": "concept:CZGCEKJOLUNIFY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "100-00-5", "formula": "C6H4ClNO2", "inchi": "InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H", "iupacName": "1-Chloro-4-nitrobenzene", "pubchem": "7474", "smiles": "C1=CC(=CC=C1[N+](=O)[O-])Cl", "inchikey": "CZGCEKJOLUNIFY-UHFFFAOYSA-N", "seeAlso": "compound:7474", "closeMatch": [ "wise:CAS_100-00-5", "concept:CZGCEKJOLUNIFY-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_100-00-5", "concept:CZGCEKJOLUNIFY-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_100-00-5", "concept:CZGCEKJOLUNIFY-UHFFFAOYSA-N" ], "notation": "1Cl4NO2Ben", "prefLabel": "1-chloor-4-nitrobenzeen", "semanticRelation": [ "wise:CAS_100-00-5", "concept:CZGCEKJOLUNIFY-UHFFFAOYSA-N" ] }, { "id": "concept:CZIHNRWJTSTCEX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "2508-21-6", "53-96-3" ], "formula": "C15H13NO", "inchi": "InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)", "iupacName": "N-(9H-Fluoren-2-yl)acetamide", "pubchem": "5897", "smiles": "CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2", "inchikey": "CZIHNRWJTSTCEX-UHFFFAOYSA-N", "seeAlso": "compound:5897", "inScheme": "conceptscheme:chemische_stof", "notation": "2actAoFle", "prefLabel": "2-acetylaminofluoreen" }, { "id": "concept:CZMRCDWAGMRECN-UGDNZRGBSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "100405-08-1", "104242-10-6", "131932-12-2", "146054-35-5", "146187-04-4", "151756-02-4", "220376-22-7", "25702-74-3", "29253-78-9", "29764-06-5", "30027-72-6", "47167-52-2", "47185-09-1", "47257-91-0", "50857-68-6", "51909-69-4", "57-50-1", "64533-66-0", "65545-99-5", "75398-84-4", "76056-38-7", "78654-77-0", "80165-03-3", "8027-47-2", "8030-20-4", "85456-51-5", "86101-30-6", "87430-66-8", "9012-95-7", "92004-84-7" ], "formula": "C12H22O11", "inchi": "InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1", "iupacName": "(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol", "pubchem": "5988", "smiles": "C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O", "inchikey": "CZMRCDWAGMRECN-UGDNZRGBSA-N", "seeAlso": "compound:5988", "inScheme": "conceptscheme:chemische_stof", "notation": "saccrse", "prefLabel": "saccharose" }, { "id": "concept:CZRQXSDBMCMPNJ-ZUIPZQNBSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "76547-98-3", "82009-35-6", "83915-83-7" ], "formula": "C21H35N3O7", "inchi": "InChI=1S/C21H31N3O5.2H2O/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15;;/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29);2*1H2/t16-,17-,18-;;/m0../s1", "iupacName": "(2S)-1-[(2S)-6-amino-2-[[(2S)-1-hydroxy-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid dihydrate", "pubchem": "5362118", "smiles": "C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O.O.O", "inchikey": "CZRQXSDBMCMPNJ-ZUIPZQNBSA-N", "seeAlso": "compound:5362118", "inScheme": "conceptscheme:chemische_stof", "notation": "lisnpl", "prefLabel": "lisinopril" }, { "id": "concept:CZRWOPRGDPUSDE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "17790-81-7", "formula": "C5H7BrO3", "inchi": "InChI=1S/C5H7BrO3/c1-9-5(8)2-4(7)3-6/h2-3H2,1H3", "iupacName": "Methyl 4-bromo-3-oxobutanoate", "pubchem": "295655", "smiles": "COC(=O)CC(=O)CBr", "inchikey": "CZRWOPRGDPUSDE-UHFFFAOYSA-N", "seeAlso": "compound:295655", "inScheme": "conceptscheme:chemische_stof", "notation": "C1y4Bractact", "prefLabel": "methyl-4-broomacetoacetaat" }, { "id": "concept:CZTBTZZANBJSLY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "863090-89-5", "formula": "C5HF9O3", "inchi": "InChI=1S/C5HF9O3/c6-2(7,1(15)16)3(8,9)4(10,11)17-5(12,13)14/h(H,15,16)", "iupacName": "2,2,3,3,4,4-hexafluoro-4-(trifluoromethoxy)butanoic acid", "pubchem": "12498036", "smiles": "C(=O)(C(C(C(OC(F)(F)F)(F)F)(F)F)(F)F)O", "inchikey": "CZTBTZZANBJSLY-UHFFFAOYSA-N", "seeAlso": "compound:12498036", "inScheme": "conceptscheme:chemische_stof", "notation": "PFMOBA", "prefLabel": "perfluor-4-methoxybutaanzuur" }, { "id": "concept:CZZYITDELCSZES-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "101-81-5", "formula": "C13H12", "inchi": "InChI=1S/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2", "iupacName": "phenylmethylbenzene", "pubchem": "7580", "smiles": "C1=CC=C(C=C1)CC2=CC=CC=C2", "inchikey": "CZZYITDELCSZES-UHFFFAOYSA-N", "seeAlso": "compound:7580", "inScheme": "conceptscheme:chemische_stof", "notation": "DFyC1a", "prefLabel": "difenylmethaan" }, { "id": "concept:CZZZABOKJQXEBO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "95-68-1", "formula": "C8H11N", "inchi": "InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3", "iupacName": "2,4-Dimethylaniline", "pubchem": "7250", "smiles": "CC1=CC(=C(C=C1)N)C", "inchikey": "CZZZABOKJQXEBO-UHFFFAOYSA-N", "seeAlso": "compound:7250", "inScheme": "conceptscheme:chemische_stof", "notation": "24xyldne", "prefLabel": "2,4-xylidine" }, { "id": "concept:DAASOABUJRMZAD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1715-40-8", "formula": "C8H5BrCl6", "inchi": "InChI=1S/C8H5BrCl6/c9-2-3-1-6(12)4(10)5(11)7(3,13)8(6,14)15/h3H,1-2H2", "iupacName": "6-(bromomethyl)-1,2,3,4,7,7-hexachlorobicyclo[2.2.1]hept-2-ene", "pubchem": "15583", "smiles": "C1C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)CBr", "inchikey": "DAASOABUJRMZAD-UHFFFAOYSA-N", "seeAlso": "compound:15583", "inScheme": "conceptscheme:chemische_stof", "notation": "Brccn", "prefLabel": "bromocyclen" }, { "id": "concept:DAFHKNAQFPVRKR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "129383-05-7", "141136-23-4", "25134-27-4", "25265-77-4", "77-68-9", "80525-37-7" ], "formula": "C12H24O3", "inchi": "InChI=1S/C12H24O3/c1-8(2)10(13)12(5,6)7-15-11(14)9(3)4/h8-10,13H,7H2,1-6H3", "iupacName": "(3-hydroxy-2,2,4-trimethylpentyl) 2-methylpropanoate", "pubchem": "6490", "smiles": "CC(C)C(C(C)(C)COC(=O)C(C)C)O", "inchikey": "DAFHKNAQFPVRKR-UHFFFAOYSA-N", "seeAlso": "compound:6490", "inScheme": "conceptscheme:chemische_stof", "notation": "texanl", "prefLabel": "texanol" }, { "id": "concept:DAIIXVPKQATIMF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3175-23-3", "formula": "C3H5Cl3", "inchi": "InChI=1S/C3H5Cl3/c1-3(5,6)2-4/h2H2,1H3", "iupacName": "1,2,2-TRICHLOROPROPANE", "pubchem": "18505", "smiles": "CC(CCl)(Cl)Cl", "inchikey": "DAIIXVPKQATIMF-UHFFFAOYSA-N", "seeAlso": "compound:18505", "inScheme": "conceptscheme:chemische_stof", "notation": "122TClC3a", "prefLabel": "1,2,2-trichloorpropaan" }, { "id": "concept:DBMJMQXJHONAFJ-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "111726-87-5", "121481-64-9", "12738-53-3", "12765-21-8", "129203-37-8", "1334-67-4", "1335-72-4", "151-21-3", "152155-52-7", "51222-39-0", "57176-54-2", "58640-35-0", "61711-39-5", "64441-33-4", "74433-77-5", "8012-56-4" ], "formula": "C12H25NaO4S", "inchi": "InChI=1S/C12H26O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1", "iupacName": "Sodium dodecyl sulfate", "pubchem": "9028", "smiles": "CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]", "inchikey": "DBMJMQXJHONAFJ-UHFFFAOYSA-M", "seeAlso": "compound:9028", "inScheme": "conceptscheme:chemische_stof", "notation": "NaLySO4", "prefLabel": "natriumlaurylsulfaat" }, { "id": "concept:DBTMGCOVALSLOR-VPNXCSTESA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "9008-22-4", "formula": "C18H32O16", "inchi": "InChI=1S/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16?,17?,18?/m1/s1", "iupacName": "(3R,4S,5S,6R)-2-[(2R,3R,4S,5R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol", "pubchem": "439306", "smiles": "C(C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)O)O)O", "inchikey": "DBTMGCOVALSLOR-VPNXCSTESA-N", "seeAlso": "compound:439306", "inScheme": "conceptscheme:chemische_stof", "notation": "lamnrn", "prefLabel": "laminaran" }, { "id": "concept:DBUXSCUEGJMZAE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "22967-92-6", "formula": "CH3Hg+", "inchi": "InChI=1S/CH3.Hg/h1H3;/q;+1", "iupacName": "Methylmercury", "pubchem": "6860", "smiles": "C[Hg+]", "inchikey": "DBUXSCUEGJMZAE-UHFFFAOYSA-N", "seeAlso": "compound:6860", "inScheme": "conceptscheme:chemische_stof", "notation": "C1yHg", "prefLabel": "methylkwik" }, { "id": "concept:DBVJJBKOTRCVKF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "100511-44-2", "106908-76-3", "129130-42-3", "2809-21-4", "51888-66-5", "66216-98-6", "85985-26-8", "86159-18-4" ], "formula": "C2H8O7P2", "inchi": "InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)", "iupacName": "['(1-hydroxy-1-phosphonoethyl)phosphonic acid', 'trihydroxy-(1-hydroxy-1-trihydroxyphosphaniumylethyl)phosphanium']", "pubchem": "3305", "smiles": "CC(O)(P(=O)(O)O)P(=O)(O)O", "inchikey": "DBVJJBKOTRCVKF-UHFFFAOYSA-N", "seeAlso": "compound:3305", "inScheme": "conceptscheme:chemische_stof", "notation": "HEDP", "prefLabel": "1-hydroxyethylideen-1,1-difosfonzuur" }, { "id": "concept:DCAYPVUWAIABOU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "544-76-3", "formula": "C16H34", "inchi": "InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3", "iupacName": "HEXADECANE", "pubchem": "11006", "smiles": "CCCCCCCCCCCCCCCC", "inchikey": "DCAYPVUWAIABOU-UHFFFAOYSA-N", "seeAlso": "compound:11006", "inScheme": "conceptscheme:chemische_stof", "notation": "NC16a", "prefLabel": "n-hexadecaan" }, { "id": "concept:DCKVNWZUADLDEH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "105-46-4", "116698-48-7" ], "formula": "C6H12O2", "inchi": "InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3", "iupacName": "butan-2-yl acetate", "pubchem": "7758", "smiles": "CCC(C)OC(=O)C", "inchikey": "DCKVNWZUADLDEH-UHFFFAOYSA-N", "seeAlso": "compound:7758", "inScheme": "conceptscheme:chemische_stof", "notation": "secC4yactt", "prefLabel": "sec-butylacetaat" }, { "id": "concept:DCMURXAZTZQAFB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "37680-65-2", "formula": "C12H7Cl3", "inchi": "InChI=1S/C12H7Cl3/c13-8-5-6-12(15)10(7-8)9-3-1-2-4-11(9)14/h1-7H", "iupacName": "1,4-dichloro-2-(2-chlorophenyl)benzene", "pubchem": "37803", "smiles": "C1=CC=C(C(=C1)C2=C(C=CC(=C2)Cl)Cl)Cl", "inchikey": "DCMURXAZTZQAFB-UHFFFAOYSA-N", "seeAlso": "compound:37803", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB18", "prefLabel": "2,2',5-trichloorbifenyl" }, { "id": "concept:DCOPUUMXTXDBNB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15307-86-5", "formula": "C14H11Cl2NO2", "inchi": "InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)", "iupacName": "2-[2-[(2,6-dichlorophenyl)amino]phenyl]acetic acid", "pubchem": "3033", "smiles": "C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl", "inchikey": "DCOPUUMXTXDBNB-UHFFFAOYSA-N", "seeAlso": "compound:3033", "closeMatch": [ "wise:CAS_15307-86-5", "concept:DCOPUUMXTXDBNB-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_15307-86-5", "concept:DCOPUUMXTXDBNB-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_15307-86-5", "concept:DCOPUUMXTXDBNB-UHFFFAOYSA-N" ], "notation": "Dclofnc", "prefLabel": "diclofenac", "semanticRelation": [ "wise:CAS_15307-86-5", "concept:DCOPUUMXTXDBNB-UHFFFAOYSA-N" ] }, { "id": "concept:DCTOHCCUXLBQMS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10-01-5", "68526-57-8", "821-95-4" ], "formula": "C11H22", "inchi": "InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h3H,1,4-11H2,2H3", "iupacName": "undec-1-ene", "pubchem": "13190", "smiles": "CCCCCCCCCC=C", "inchikey": "DCTOHCCUXLBQMS-UHFFFAOYSA-N", "seeAlso": "compound:13190", "inScheme": "conceptscheme:chemische_stof", "notation": "1C11e", "prefLabel": "1-undeceen" }, { "id": "concept:DCUJJWWUNKIJPH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1929-82-4", "formula": "C6H3Cl4N", "inchi": "InChI=1S/C6H3Cl4N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-3H", "iupacName": "2-Chloro-6-(trichloromethyl)pyridine", "pubchem": "16004", "smiles": "C1=CC(=NC(=C1)Cl)C(Cl)(Cl)Cl", "inchikey": "DCUJJWWUNKIJPH-UHFFFAOYSA-N", "seeAlso": "compound:16004", "inScheme": "conceptscheme:chemische_stof", "notation": "2Cl6TClC1ypr", "prefLabel": "2-chloor-6-(trichloormethyl)pyridine" }, { "id": "concept:DDBMQDADIHOWIC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "74070-46-5", "formula": "C12H9ClN2O3", "inchi": "InChI=1S/C12H9ClN2O3/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17/h1-7H,14H2", "iupacName": "2-chloro-6-nitro-3-(phenoxy)aniline", "pubchem": "92389", "smiles": "C1=CC=C(C=C1)OC2=C(C(=C(C=C2)[N+](=O)[O-])N)Cl", "inchikey": "DDBMQDADIHOWIC-UHFFFAOYSA-N", "seeAlso": "compound:92389", "closeMatch": [ "wise:CAS_74070-46-5", "concept:DDBMQDADIHOWIC-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_74070-46-5", "concept:DDBMQDADIHOWIC-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_74070-46-5", "concept:DDBMQDADIHOWIC-UHFFFAOYSA-N" ], "notation": "acnfn", "prefLabel": "aclonifen", "semanticRelation": [ "wise:CAS_74070-46-5", "concept:DDBMQDADIHOWIC-UHFFFAOYSA-N" ] }, { "id": "concept:DDBREPKUVSBGFI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11097-06-6", "46755-67-3", "50-06-6" ], "formula": "C12H12N2O3", "inchi": "InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)", "iupacName": "5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione", "pubchem": "4763", "smiles": "CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2", "inchikey": "DDBREPKUVSBGFI-UHFFFAOYSA-N", "seeAlso": "compound:4763", "inScheme": "conceptscheme:chemische_stof", "notation": "fenbbtl", "prefLabel": "fenobarbital" }, { "id": "concept:DDMOUSALMHHKOS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1320-37-2", "76-14-2" ], "formula": "C2Cl2F4", "inchi": "InChI=1S/C2Cl2F4/c3-1(5,6)2(4,7)8", "iupacName": "1,2-Dichloro-1,1,2,2-tetrafluoroethane", "pubchem": "6429", "smiles": "C(C(F)(F)Cl)(F)(F)Cl", "inchikey": "DDMOUSALMHHKOS-UHFFFAOYSA-N", "seeAlso": "compound:6429", "inScheme": "conceptscheme:chemische_stof", "notation": "CFK114", "prefLabel": "1,2-dichloortetrafluorethaan" }, { "id": "concept:DDTBPAQBQHZRDW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "294-62-2", "46133-53-3" ], "formula": "C12H24", "inchi": "InChI=1S/C12H24/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-12H2", "iupacName": "CYCLODODECANE", "pubchem": "9268", "smiles": "C1CCCCCCCCCCC1", "inchikey": "DDTBPAQBQHZRDW-UHFFFAOYSA-N", "seeAlso": "compound:9268", "inScheme": "conceptscheme:chemische_stof", "notation": "cycC12a", "prefLabel": "cyclododecaan" }, { "id": "concept:DDUIUBPJPOKOMV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "841-06-5", "formula": "C11H21N5OS", "inchi": "InChI=1S/C11H21N5OS/c1-8(2)13-10-14-9(12-6-5-7-17-3)15-11(16-10)18-4/h8H,5-7H2,1-4H3,(H2,12,13,14,15,16)", "iupacName": "N'-(3-methoxypropyl)-6-methylsulfanyl-N-propan-2-yl-1,3,5-triazine-2,4-diamine", "pubchem": "13290", "smiles": "CC(C)NC1=NC(=NC(=N1)NCCCOC)SC", "inchikey": "DDUIUBPJPOKOMV-UHFFFAOYSA-N", "seeAlso": "compound:13290", "inScheme": "conceptscheme:chemische_stof", "notation": "metptn", "prefLabel": "methoprotryn" }, { "id": "concept:DDVNRFNDOPPVQJ-HQJQHLMTSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "118712-89-3", "formula": "C15H12Cl2F4O2", "inchi": "InChI=1S/C15H12Cl2F4O2/c1-15(2)7(3-10(16)17)11(15)14(22)23-5-6-12(20)8(18)4-9(19)13(6)21/h3-4,7,11H,5H2,1-2H3/t7-,11+/m1/s1", "iupacName": "(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate", "pubchem": "656612", "smiles": "CC1(C(C1C(=O)OCC2=C(C(=CC(=C2F)F)F)F)C=C(Cl)Cl)C", "inchikey": "DDVNRFNDOPPVQJ-HQJQHLMTSA-N", "seeAlso": "compound:656612", "inScheme": "conceptscheme:chemische_stof", "notation": "tftn", "prefLabel": "transfluthrin" }, { "id": "concept:DDXLVDQZPFLQMZ-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10182-91-9", "108779-79-9", "112-00-5", "37293-08-6", "37380-56-6", "59680-23-8", "62395-69-1", "71061-07-9" ], "formula": "C15H34ClN", "inchi": "InChI=1S/C15H34N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;/h5-15H2,1-4H3;1H/q+1;/p-1", "iupacName": "dodecyl-trimethylazanium chloride", "pubchem": "8152", "smiles": "CCCCCCCCCCCC[N+](C)(C)C.[Cl-]", "inchikey": "DDXLVDQZPFLQMZ-UHFFFAOYSA-M", "seeAlso": "compound:8152", "inScheme": "conceptscheme:chemische_stof", "notation": "C12ylTC1ylNH", "prefLabel": "dodecyltrimethylammoniumchloride" }, { "id": "concept:DECIPOUIJURFOJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "63301-91-7", "8047-04-9", "8047-14-1", "91-53-2" ], "formula": "C14H19NO", "inchi": "InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3", "iupacName": "6-ethoxy-2,2,4-trimethyl-1H-quinoline", "pubchem": "3293", "smiles": "CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C", "inchikey": "DECIPOUIJURFOJ-UHFFFAOYSA-N", "seeAlso": "compound:3293", "inScheme": "conceptscheme:chemische_stof", "notation": "etxcne", "prefLabel": "ethoxychine" }, { "id": "concept:DECPGQLXYYCNEZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "25103-12-2", "51845-93-3", "5406-92-8" ], "formula": "C24H51O3P", "inchi": "InChI=1S/C24H51O3P/c1-22(2)16-10-7-13-19-25-28(26-20-14-8-11-17-23(3)4)27-21-15-9-12-18-24(5)6/h22-24H,7-21H2,1-6H3", "iupacName": "tris(6-methylheptyl) phosphite", "pubchem": "90714", "smiles": "CC(C)CCCCCOP(OCCCCCC(C)C)OCCCCCC(C)C", "inchikey": "DECPGQLXYYCNEZ-UHFFFAOYSA-N", "seeAlso": "compound:90714", "inScheme": "conceptscheme:chemische_stof", "notation": "TC8yPO4", "prefLabel": "trioctylfosfaat" }, { "id": "concept:DEDOPGXGGQYYMW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2212-67-1", "formula": "C9H17NOS", "inchi": "InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3", "iupacName": "S-Ethyl azepane-1-carbothioate", "pubchem": "16653", "smiles": "CCSC(=O)N1CCCCCC1", "inchikey": "DEDOPGXGGQYYMW-UHFFFAOYSA-N", "seeAlso": "compound:16653", "inScheme": "conceptscheme:chemische_stof", "notation": "molnt", "prefLabel": "molinaat" }, { "id": "concept:DEIGXXQKDWULML-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "23774-70-1", "3194-55-6" ], "formula": "C12H18Br6", "inchi": "InChI=1S/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2", "iupacName": "1,2,5,6,9,10-HEXABROMOCYCLODODECANE", "pubchem": "18529", "smiles": "C1CC(C(CCC(C(CCC(C1Br)Br)Br)Br)Br)Br", "inchikey": "DEIGXXQKDWULML-UHFFFAOYSA-N", "seeAlso": "compound:18529", "altLabel": [ "hexabroomcyclododecaan (hbcd)", "hexabroomcyclododecaan" ], "closeMatch": [ "wise:CAS_3194-55-6", "concept:DEIGXXQKDWULML-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_3194-55-6", "concept:DEIGXXQKDWULML-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_3194-55-6", "concept:DEIGXXQKDWULML-UHFFFAOYSA-N" ], "notation": "sHBCD", "prefLabel": "som 1,2,5,6,9,10-hexabroomcyclododecaan", "semanticRelation": [ "wise:CAS_3194-55-6", "concept:DEIGXXQKDWULML-UHFFFAOYSA-N" ] }, { "id": "concept:DENRZWYUOJLTMF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "182115-04-4", "64-67-5", "98503-29-8" ], "formula": "C4H10O4S", "inchi": "InChI=1S/C4H10O4S/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3", "iupacName": "Diethyl sulfate", "pubchem": "6163", "smiles": "CCOS(=O)(=O)OCC", "inchikey": "DENRZWYUOJLTMF-UHFFFAOYSA-N", "seeAlso": "compound:6163", "inScheme": "conceptscheme:chemische_stof", "notation": "DC2ySO4", "prefLabel": "diethylsulfaat" }, { "id": "concept:DEQZTKGFXNUBJL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "108251-59-8", "156014-54-9", "51540-81-9", "95-33-0" ], "formula": "C13H16N2S2", "inchi": "InChI=1S/C13H16N2S2/c1-2-6-10(7-3-1)15-17-13-14-11-8-4-5-9-12(11)16-13/h4-5,8-10,15H,1-3,6-7H2", "iupacName": "N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine", "pubchem": "7232", "smiles": "C1CCC(CC1)NSC2=NC3=CC=CC=C3S2", "inchikey": "DEQZTKGFXNUBJL-UHFFFAOYSA-N", "seeAlso": "compound:7232", "inScheme": "conceptscheme:chemische_stof", "notation": "2ccC6yAotobz", "prefLabel": "2-(cyclohexylaminothio)benzothiazool" }, { "id": "concept:DERZBLKQOCDDDZ-JLHYYAGUSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "16699-20-0", "298-57-7" ], "formula": "C26H28N2", "inchi": "InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+", "iupacName": "['1-[di(phenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine', '1-[di(phenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine']", "pubchem": "1547484", "smiles": "C1CN(CCN1CC=CC2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4", "inchikey": "DERZBLKQOCDDDZ-JLHYYAGUSA-N", "seeAlso": "compound:1547484", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "cinnarizine" }, { "id": "concept:DEWLEGDTCGBNGU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "148584-48-9", "26545-73-3", "26602-95-9", "27988-86-9", "96-23-1" ], "formula": "C3H6Cl2O", "inchi": "InChI=1S/C3H6Cl2O/c4-1-3(6)2-5/h3,6H,1-2H2", "iupacName": "1,3-Dichloropropan-2-ol", "pubchem": "7289", "smiles": "C(C(CCl)O)Cl", "inchikey": "DEWLEGDTCGBNGU-UHFFFAOYSA-N", "seeAlso": "compound:7289", "altLabel": "1,3-dichloor-2-propanol", "closeMatch": [ "wise:CAS_96-23-1", "concept:DEWLEGDTCGBNGU-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_96-23-1", "concept:DEWLEGDTCGBNGU-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_96-23-1", "concept:DEWLEGDTCGBNGU-UHFFFAOYSA-N" ], "notation": [ "13DCl2C3ol", "DClC3ol" ], "prefLabel": "dichloorpropanol", "semanticRelation": [ "wise:CAS_96-23-1", "concept:DEWLEGDTCGBNGU-UHFFFAOYSA-N" ] }, { "id": "concept:DEWVPZYHFVYXMZ-QCILGFJPSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "52508-35-7", "55600-00-5", "55819-26-6", "62938-94-7" ], "formula": "C12H17NaO7", "inchi": "InChI=1S/C12H18O7.Na/c1-10(2)15-5-6-7(17-10)8-12(16-6,9(13)14)19-11(3,4)18-8;/h6-8H,5H2,1-4H3,(H,13,14);/q;+1/p-1/t6-,7+,8-,12+;/m0./s1", "iupacName": "sodium;(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate", "pubchem": "65419", "smiles": "CC1(OCC2C(O1)C3C(O2)(OC(O3)(C)C)C(=O)[O-])C.[Na+]", "inchikey": "DEWVPZYHFVYXMZ-QCILGFJPSA-M", "seeAlso": "compound:65419", "inScheme": "conceptscheme:chemische_stof", "notation": "dikglNa", "prefLabel": "dikegulac-natrium" }, { "id": "concept:DFBKLUNHFCTMDC-PICURKEMSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "128-10-9", "60-57-1" ], "formula": "C12H8Cl6O", "inchi": "InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10+,11-", "iupacName": "(1R,2S,3S,6R,7R,8S,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene", "pubchem": "969491", "smiles": "C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "DFBKLUNHFCTMDC-PICURKEMSA-N", "seeAlso": "compound:969491", "closeMatch": [ "wise:CAS_60-57-1", "concept:DFBKLUNHFCTMDC-PICURKEMSA-N" ], "exactMatch": [ "wise:CAS_60-57-1", "concept:DFBKLUNHFCTMDC-PICURKEMSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_60-57-1", "concept:DFBKLUNHFCTMDC-PICURKEMSA-N" ], "notation": "dieldn", "prefLabel": "dieldrin", "semanticRelation": [ "wise:CAS_60-57-1", "concept:DFBKLUNHFCTMDC-PICURKEMSA-N" ] }, { "id": "concept:DFBKLUNHFCTMDC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "72-20-8", "formula": "C12H8Cl6O", "inchi": "InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2", "iupacName": "3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene", "pubchem": "3048", "smiles": "C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "DFBKLUNHFCTMDC-UHFFFAOYSA-N", "seeAlso": "compound:3048", "closeMatch": [ "wise:CAS_72-20-8", "concept:DFBKLUNHFCTMDC-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_72-20-8", "concept:DFBKLUNHFCTMDC-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_72-20-8", "concept:DFBKLUNHFCTMDC-UHFFFAOYSA-N" ], "notation": "endn", "prefLabel": "endrin", "semanticRelation": [ "wise:CAS_72-20-8", "concept:DFBKLUNHFCTMDC-UHFFFAOYSA-N" ] }, { "id": "concept:DFCAFRGABIXSDS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1134-23-2", "71330-39-7" ], "formula": "C11H21NOS", "inchi": "InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3", "iupacName": "S-ethyl (cyclohexyl-ethylamino)methanethioate", "pubchem": "14337", "smiles": "CCN(C1CCCCC1)C(=O)SCC", "inchikey": "DFCAFRGABIXSDS-UHFFFAOYSA-N", "seeAlso": "compound:14337", "inScheme": "conceptscheme:chemische_stof", "notation": "cycat", "prefLabel": "cycloaat" }, { "id": "concept:DFWFIQKMSFGDCQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "6190-65-4", "formula": "C6H10ClN5", "inchi": "InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)", "iupacName": "6-chloro-N-propan-2-yl-1,3,5-triazine-2,4-diamine", "pubchem": "22563", "smiles": "CC(C)NC1=NC(=NC(=N1)N)Cl", "inchikey": "DFWFIQKMSFGDCQ-UHFFFAOYSA-N", "seeAlso": "compound:22563", "closeMatch": [ "wise:CAS_6190-65-4", "concept:DFWFIQKMSFGDCQ-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_6190-65-4", "concept:DFWFIQKMSFGDCQ-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_6190-65-4", "concept:DFWFIQKMSFGDCQ-UHFFFAOYSA-N" ], "notation": "desC2yatzne", "prefLabel": "desethylatrazine", "semanticRelation": [ "wise:CAS_6190-65-4", "concept:DFWFIQKMSFGDCQ-UHFFFAOYSA-N" ] }, { "id": "concept:DFZSBQYOXAUYCB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "6629-29-4", "formula": "C7H9N3O2", "inchi": "InChI=1S/C7H9N3O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,8-9H2,1H3", "iupacName": "4-methyl-5-nitrobenzene-1,3-diamine", "pubchem": "96177", "smiles": "CC1=C(C=C(C=C1[N+](=O)[O-])N)N", "inchikey": "DFZSBQYOXAUYCB-UHFFFAOYSA-N", "seeAlso": "compound:96177", "inScheme": "conceptscheme:chemische_stof", "notation": "24DAo6NO2Tol", "prefLabel": "2,4-diamino-6-nitrotolueen" }, { "id": "concept:DGAIEPBNLOQYER-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "73334-07-3", "formula": "C18H24I3N3O8", "inchi": "InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)", "iupacName": "N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]-N'-methylbenzene-1,3-dicarboxamide", "pubchem": "3736", "smiles": "CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)NC(=O)COC)I", "inchikey": "DGAIEPBNLOQYER-UHFFFAOYSA-N", "seeAlso": "compound:3736", "inScheme": "conceptscheme:chemische_stof", "notation": "jopmde", "prefLabel": "jopromide" }, { "id": "concept:DGBIGWXXNGSACT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "106955-87-7", "1622-61-3" ], "formula": "C15H10ClN3O3", "inchi": "InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)", "iupacName": "5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one", "pubchem": "2802", "smiles": "C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl", "inchikey": "DGBIGWXXNGSACT-UHFFFAOYSA-N", "seeAlso": "compound:2802", "inScheme": "conceptscheme:chemische_stof", "notation": "clonzpm", "prefLabel": "clonazepam" }, { "id": "concept:DGLIBALSRMUQDD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "298-03-3", "formula": "C8H19O3PS2", "inchi": "InChI=1S/C8H19O3PS2/c1-4-9-12(13,10-5-2)11-7-8-14-6-3/h4-8H2,1-3H3", "iupacName": "diethoxy-(2-ethylsulfanylethoxy)-sulfanylidenephosphorane", "pubchem": "9273", "smiles": "CCOP(=S)(OCC)OCCSCC", "inchikey": "DGLIBALSRMUQDD-UHFFFAOYSA-N", "seeAlso": "compound:9273", "altLabel": "demeton-O", "closeMatch": [ "wise:CAS_298-03-3", "concept:DGLIBALSRMUQDD-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_298-03-3", "concept:DGLIBALSRMUQDD-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_298-03-3", "concept:DGLIBALSRMUQDD-UHFFFAOYSA-N" ], "notation": "demtnO", "prefLabel": "demeton-o", "semanticRelation": [ "wise:CAS_298-03-3", "concept:DGLIBALSRMUQDD-UHFFFAOYSA-N" ] }, { "id": "concept:DHAZIUXMHRHVMP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "110-36-1", "formula": "C18H36O2", "inchi": "InChI=1S/C18H36O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18(19)20-17-6-4-2/h3-17H2,1-2H3", "iupacName": "Butyl tetradecanoate", "pubchem": "8047", "smiles": "CCCCCCCCCCCCCC(=O)OCCCC", "inchikey": "DHAZIUXMHRHVMP-UHFFFAOYSA-N", "seeAlso": "compound:8047", "inScheme": "conceptscheme:chemische_stof", "notation": "C4yC14aoat", "prefLabel": "butyltetradecanoaat" }, { "id": "concept:DHVLDKHFGIVEIP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "35691-65-7", "formula": "C6H6Br2N2", "inchi": "InChI=1S/C6H6Br2N2/c7-4-6(8,5-10)2-1-3-9/h1-2,4H2", "iupacName": "2-BROMO-2-(BROMOMETHYL)PENTANEDINITRILE", "pubchem": "61948", "smiles": "C(CC(CBr)(C#N)Br)C#N", "inchikey": "DHVLDKHFGIVEIP-UHFFFAOYSA-N", "seeAlso": "compound:61948", "inScheme": "conceptscheme:chemische_stof", "notation": "12DBr24DCNC4", "prefLabel": "1,2-dibroom-2,4-dicyanobutaan" }, { "id": "concept:DHWRNDJOGMTCPB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "34205-21-5", "formula": "C15H19ClN4O3", "inchi": "InChI=1S/C15H19ClN4O3/c1-15(2,3)12-18-20(14(22)23-12)11-7-6-9(8-10(11)16)17-13(21)19(4)5/h6-8H,1-5H3,(H,17,21)", "iupacName": "3-[4-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-3-chlorophenyl]-1,1-dimethylurea", "pubchem": "91612", "smiles": "CC(C)(C)C1=NN(C(=O)O1)C2=C(C=C(C=C2)NC(=O)N(C)C)Cl", "inchikey": "DHWRNDJOGMTCPB-UHFFFAOYSA-N", "seeAlso": "compound:91612", "inScheme": "conceptscheme:chemische_stof", "notation": "Dmfrn", "prefLabel": "dimefuron" }, { "id": "concept:DIAQQISRBBDJIM-DRSCAGMXSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "96180-79-9", "formula": "C46H67N7O12", "inchi": "InChI=1S/C46H67N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-18,22,24,26-30,33-36,38H,9,19-21,23H2,1-8,10-11H3,(H,47,56)(H,48,59)(H,49,57)(H,50,55)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b18-17+,25-22+/t26-,27-,28-,29-,30+,33-,34+,35-,36-,38+/m0/s1", "iupacName": "(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid", "pubchem": "6437382", "smiles": "CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)C)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C", "inchikey": "DIAQQISRBBDJIM-DRSCAGMXSA-N", "seeAlso": "compound:6437382", "inScheme": "conceptscheme:chemische_stof", "notation": "MC-LA", "prefLabel": "microsystine-LA" }, { "id": "concept:DIKBFYAXUHHXCS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "4471-18-5", "75-25-2" ], "formula": "CHBr3", "inchi": "InChI=1S/CHBr3/c2-1(3)4/h1H", "iupacName": "Bromoform", "pubchem": "5558", "smiles": "C(Br)(Br)Br", "inchikey": "DIKBFYAXUHHXCS-UHFFFAOYSA-N", "seeAlso": "compound:5558", "altLabel": "bromoform", "closeMatch": [ "wise:CAS_75-25-2", "concept:DIKBFYAXUHHXCS-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_75-25-2", "concept:DIKBFYAXUHHXCS-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_75-25-2", "concept:DIKBFYAXUHHXCS-UHFFFAOYSA-N" ], "notation": "TBrC1a", "prefLabel": "tribroommethaan", "semanticRelation": [ "wise:CAS_75-25-2", "concept:DIKBFYAXUHHXCS-UHFFFAOYSA-N" ] }, { "id": "concept:DIOQZVSQGTUSAI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "124-18-5", "63335-87-5", "73138-29-1" ], "formula": "C10H22", "inchi": "InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3", "iupacName": "Decane", "pubchem": "15600", "smiles": "CCCCCCCCCC", "inchikey": "DIOQZVSQGTUSAI-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2 'paraffinische koolwaterstoffen (behalve methaan)'", "seeAlso": "compound:15600", "altLabel": "decaan", "inScheme": "conceptscheme:chemische_stof", "notation": "C10a", "prefLabel": "n-decaan" }, { "id": "concept:DIOZMSACJPTBST-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "113136-77-9", "formula": "C11H9Cl2NO3", "inchi": "InChI=1S/C11H9Cl2NO3/c12-5-1-2-9(8(13)3-5)14-10(15)6-4-7(6)11(16)17/h1-3,6-7H,4H2,(H,14,15)(H,16,17)", "iupacName": "2-[(2,4-dichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid", "pubchem": "86133", "smiles": "C1C(C1C(=O)O)C(=O)NC2=C(C=C(C=C2)Cl)Cl", "inchikey": "DIOZMSACJPTBST-UHFFFAOYSA-N", "seeAlso": "compound:86133", "inScheme": "conceptscheme:chemische_stof", "notation": "cycnlde", "prefLabel": "cyclanilide" }, { "id": "concept:DIRFUJHNVNOBMY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12773-35-2", "145846-59-9", "3766-81-2" ], "formula": "C12H17NO2", "inchi": "InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14)", "iupacName": "(2-butan-2-ylphenyl) N-methylcarbamate", "pubchem": "19588", "smiles": "CCC(C)C1=CC=CC=C1OC(=O)NC", "inchikey": "DIRFUJHNVNOBMY-UHFFFAOYSA-N", "seeAlso": "compound:19588", "inScheme": "conceptscheme:chemische_stof", "notation": "fenbcb", "prefLabel": "fenobucarb" }, { "id": "concept:DIZPMCHEQGEION-UHFFFAOYSA-H", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "10043-01-03", "formula": "Al2O12S3", "inchi": "InChI=1S/2Al.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6", "iupacName": "dialuminum;trisulfate", "pubchem": "24850", "smiles": "[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[Al+3]", "inchikey": "DIZPMCHEQGEION-UHFFFAOYSA-H", "seeAlso": "compound:24850", "inScheme": "conceptscheme:chemische_stof", "notation": "AlSO4", "prefLabel": "aluminiumsulfaat" }, { "id": "concept:DJBNUMBKLMJRSA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "54143-55-4", "99495-87-1" ], "formula": "C17H20F6N2O3", "inchi": "InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)", "iupacName": "N-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide", "pubchem": "3356", "smiles": "C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F", "inchikey": "DJBNUMBKLMJRSA-UHFFFAOYSA-N", "seeAlso": "compound:3356", "inScheme": "conceptscheme:chemische_stof", "notation": "flecinde", "prefLabel": "flecainide" }, { "id": "concept:DJDSLBVSSOQSLW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "4376-20-9", "formula": "C16H22O4", "inchi": "InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)", "iupacName": "2-(2-ethylhexoxycarbonyl)benzoic acid", "pubchem": "20393", "smiles": "CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O", "inchikey": "DJDSLBVSSOQSLW-UHFFFAOYSA-N", "seeAlso": "compound:20393", "altLabel": "monoethylhexylftalaat (mehp)", "inScheme": "conceptscheme:chemische_stof", "notation": "MEHP", "prefLabel": "monoethylhexylftalaat (MEHP)" }, { "id": "concept:DJHGAFSJWGLOIV-UHFFFAOYSA-K", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11126-32-2", "15584-04-0", "25537-06-8" ], "formula": "AsO4-3", "inchi": "InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-3", "iupacName": "arsorate", "pubchem": "27401", "smiles": "[O-][As](=O)([O-])[O-]", "inchikey": "DJHGAFSJWGLOIV-UHFFFAOYSA-K", "seeAlso": "compound:27401", "inScheme": "conceptscheme:chemische_stof", "notation": "AsO4", "prefLabel": "arsenaat" }, { "id": "concept:DJKGDNKYTKCJKD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "115-28-6", "5343-97-5", "7374-78-9" ], "formula": "C9H4Cl6O4", "inchi": "InChI=1S/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19)", "iupacName": "1,2,3,4,7,7-hexachlorobicyclo[2.2.1]hept-2-ene-5,6-dicarboxylic acid", "pubchem": "8266", "smiles": "C1(C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)O)C(=O)O", "inchikey": "DJKGDNKYTKCJKD-UHFFFAOYSA-N", "seeAlso": "compound:8266", "altLabel": "HETzuur", "inScheme": "conceptscheme:chemische_stof", "notation": "HETzr", "prefLabel": "hetzuur" }, { "id": "concept:DKCPKDPYUFEZCP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "128-39-2", "50356-17-7" ], "formula": "C14H22O", "inchi": "InChI=1S/C14H22O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h7-9,15H,1-6H3", "iupacName": "2,6-ditert-butylphenol", "pubchem": "31405", "smiles": "CC(C)(C)C1=C(C(=CC=C1)C(C)(C)C)O", "inchikey": "DKCPKDPYUFEZCP-UHFFFAOYSA-N", "seeAlso": "compound:31405", "inScheme": "conceptscheme:chemische_stof", "notation": "26DttC4yFol", "prefLabel": "2,6-di-tert-butylfenol" }, { "id": "concept:DKGAVHZHDRPRBM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "75-65-0", "formula": "C4H10O", "inchi": "InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3", "iupacName": "2-Methylpropan-2-ol", "pubchem": "6386", "smiles": "CC(C)(C)O", "inchikey": "DKGAVHZHDRPRBM-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2 'alkylalcohol'", "seeAlso": "compound:6386", "altLabel": "tertiair-butanol", "inScheme": "conceptscheme:chemische_stof", "notation": "ttC4ol", "prefLabel": "t-butanol" }, { "id": "concept:DKMROQRQHGEIOW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "123-25-1", "68989-32-2" ], "formula": "C8H14O4", "inchi": "InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3", "iupacName": "Diethyl butanedioate", "pubchem": "31249", "smiles": "CCOC(=O)CCC(=O)OCC", "inchikey": "DKMROQRQHGEIOW-UHFFFAOYSA-N", "seeAlso": "compound:31249", "inScheme": "conceptscheme:chemische_stof", "notation": "C4aDzrDC2yEs", "prefLabel": "butaandizuur, diethylester" }, { "id": "concept:DKNWSYNQZKUICI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "768-94-5", "formula": "C10H17N", "inchi": "InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2", "iupacName": "adamantan-1-amine", "pubchem": "2130", "smiles": "C1C2CC3CC1CC(C2)(C3)N", "inchikey": "DKNWSYNQZKUICI-UHFFFAOYSA-N", "seeAlso": "compound:2130", "inScheme": "conceptscheme:chemische_stof", "notation": "amtdne", "prefLabel": "amantadine" }, { "id": "concept:DKPFZGUDAPQIHT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "123-86-4", "formula": "C6H12O2", "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3", "iupacName": "Butyl acetate", "pubchem": "31272", "smiles": "CCCCOC(=O)C", "inchikey": "DKPFZGUDAPQIHT-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2", "seeAlso": "compound:31272", "altLabel": "butylacetaat", "inScheme": "conceptscheme:chemische_stof", "notation": "C4yactt", "prefLabel": "n-butylacetaat" }, { "id": "concept:DKPHLYCEFBDQKM-UHFFFAOYSA-H", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "27794-93-0", "40588-62-3", "6419-19-8" ], "formula": "C3H6K6NO9P3", "inchi": "InChI=1S/C3H12NO9P3.6K/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13;;;;;;/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13);;;;;;/q;6*+1/p-6", "iupacName": "hexapotassium 1-phosphonato-N,N-bis(phosphonatomethyl)methanamine", "pubchem": "161581", "smiles": "C(N(CP(=O)([O-])[O-])CP(=O)([O-])[O-])P(=O)([O-])[O-].[K+].[K+].[K+].[K+].[K+].[K+]", "inchikey": "DKPHLYCEFBDQKM-UHFFFAOYSA-H", "seeAlso": "compound:161581", "inScheme": "conceptscheme:chemische_stof", "notation": "AoTC1yePA", "prefLabel": "aminotrimethyleen fosfonzuur" }, { "id": "concept:DKYWVDODHFEZIM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "172964-50-0", "22071-15-4", "22161-86-0" ], "formula": "C16H14O3", "inchi": "InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)", "iupacName": "2-[3-(benzoyl)phenyl]propanoic acid", "pubchem": "3825", "smiles": "CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O", "inchikey": "DKYWVDODHFEZIM-UHFFFAOYSA-N", "seeAlso": "compound:3825", "inScheme": "conceptscheme:chemische_stof", "notation": "ketpfn", "prefLabel": "ketoprofen" }, { "id": "concept:DLAPIMGBBDILHJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3761-41-9", "formula": "C10H15O4PS2", "inchi": "InChI=1S/C10H15O4PS2/c1-8-7-9(5-6-10(8)17(4)11)14-15(16,12-2)13-3/h5-7H,1-4H3", "iupacName": "dimethoxy-(3-methyl-4-methylsulfinylphenoxy)-sulfanylidenephosphorane", "pubchem": "19577", "smiles": "CC1=C(C=CC(=C1)OP(=S)(OC)OC)S(=O)C", "inchikey": "DLAPIMGBBDILHJ-UHFFFAOYSA-N", "seeAlso": "compound:19577", "inScheme": "conceptscheme:chemische_stof", "notation": "fentoSO", "prefLabel": "fenthion-sulfoxide" }, { "id": "concept:DLFVBJFMPXGRIB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "60-35-5", "formula": "C2H5NO", "inchi": "InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)", "iupacName": "ACETAMIDE", "pubchem": "178", "smiles": "CC(=O)N", "inchikey": "DLFVBJFMPXGRIB-UHFFFAOYSA-N", "seeAlso": "compound:178", "inScheme": "conceptscheme:chemische_stof", "notation": "actAd", "prefLabel": "aceetamide" }, { "id": "concept:DLHXRDUXNVEIEY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2445-83-2", "formula": "C10H8O2", "inchi": "InChI=1S/C10H8O2/c1-7-2-3-8-4-5-10(11)12-9(8)6-7/h2-6H,1H3", "iupacName": "7-methylchromen-2-one", "pubchem": "17131", "smiles": "CC1=CC2=C(C=C1)C=CC(=O)O2", "inchikey": "DLHXRDUXNVEIEY-UHFFFAOYSA-N", "seeAlso": "compound:17131", "inScheme": "conceptscheme:chemische_stof", "notation": "7C1ycmrn", "prefLabel": "7-methylcoumarin" }, { "id": "concept:DLURHXYXQYMPLT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "89-62-3", "formula": "C7H8N2O2", "inchi": "InChI=1S/C7H8N2O2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3", "iupacName": "4-Methyl-2-nitroaniline", "pubchem": "6978", "smiles": "CC1=CC(=C(C=C1)N)[N+](=O)[O-]", "inchikey": "DLURHXYXQYMPLT-UHFFFAOYSA-N", "seeAlso": "compound:6978", "inScheme": "conceptscheme:chemische_stof", "notation": "4C1y2NO2An", "prefLabel": "4-methyl-2-nitroaniline" }, { "id": "concept:DMBHHRLKUKUOEG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "122-39-4", "86352-05-8" ], "formula": "C12H11N", "inchi": "InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H", "iupacName": "N-Phenylaniline", "pubchem": "11487", "smiles": "C1=CC=C(C=C1)NC2=CC=CC=C2", "inchikey": "DMBHHRLKUKUOEG-UHFFFAOYSA-N", "seeAlso": "compound:11487", "inScheme": "conceptscheme:chemische_stof", "notation": "DFyAe", "prefLabel": "difenylamine" }, { "id": "concept:DMDPGPKXQDIQQG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1191-87-3", "formula": "C12H26O6", "inchi": "InChI=1S/C12H26O6/c1-13-3-5-15-7-9-17-11-12-18-10-8-16-6-4-14-2/h3-12H2,1-2H3", "iupacName": "1,2-bis[2-(2-methoxyethoxy)ethoxy]ethane", "pubchem": "70931", "smiles": "COCCOCCOCCOCCOCCOC", "inchikey": "DMDPGPKXQDIQQG-UHFFFAOYSA-N", "seeAlso": "compound:70931", "inScheme": "conceptscheme:chemische_stof", "notation": "Peglyme", "prefLabel": "pentaglyme" }, { "id": "concept:DMEDNTFWIHCBRK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "118-69-4", "formula": "C7H6Cl2", "inchi": "InChI=1S/C7H6Cl2/c1-5-6(8)3-2-4-7(5)9/h2-4H,1H3", "iupacName": "1,3-dichloro-2-methylbenzene", "pubchem": "8368", "smiles": "CC1=C(C=CC=C1Cl)Cl", "inchikey": "DMEDNTFWIHCBRK-UHFFFAOYSA-N", "seeAlso": "compound:8368", "inScheme": "conceptscheme:chemische_stof", "notation": "26DClTol", "prefLabel": "2,6-dichloortolueen" }, { "id": "concept:DMLAVOWQYNRWNQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "103-33-3", "1080-16-6", "17082-12-1" ], "formula": "C12H10N2", "inchi": "InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H", "iupacName": "di(phenyl)diazene", "pubchem": "2272", "smiles": "C1=CC=C(C=C1)N=NC2=CC=CC=C2", "inchikey": "DMLAVOWQYNRWNQ-UHFFFAOYSA-N", "seeAlso": "compound:2272", "inScheme": "conceptscheme:chemische_stof", "notation": "azBen", "prefLabel": "azobenzeen" }, { "id": "concept:DMLQSUZPTTUUDP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "182346-21-0", "formula": "C12H5Br5O", "inchi": "InChI=1S/C12H5Br5O/c13-6-1-3-9(8(15)5-6)18-10-4-2-7(14)11(16)12(10)17/h1-5H", "iupacName": "1,2,3-tribromo-4-(2,4-dibromophenoxy)benzene", "pubchem": "177368", "smiles": "C1=CC(=C(C=C1Br)Br)OC2=C(C(=C(C=C2)Br)Br)Br", "inchikey": "DMLQSUZPTTUUDP-UHFFFAOYSA-N", "seeAlso": "compound:177368", "altLabel": "2,2',3,4,4'-pentabroomdifenylether (bde85)", "closeMatch": [ "wise:CAS_182346-21-0", "concept:DMLQSUZPTTUUDP-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_182346-21-0", "concept:DMLQSUZPTTUUDP-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_182346-21-0", "concept:DMLQSUZPTTUUDP-UHFFFAOYSA-N" ], "notation": "PBDE85", "prefLabel": "2,2',3,4,4'-pentabroomdifenylether", "semanticRelation": [ "wise:CAS_182346-21-0", "concept:DMLQSUZPTTUUDP-UHFFFAOYSA-N" ] }, { "id": "concept:DMQQXDPCRUGSQB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "161122-34-5", "1939-36-2" ], "formula": "C11H18N2O8", "inchi": "InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)", "iupacName": "2-[3-(bis(carboxymethyl)amino)propyl-(carboxymethyl)amino]acetic acid", "pubchem": "80296", "smiles": "C(CN(CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O", "inchikey": "DMQQXDPCRUGSQB-UHFFFAOYSA-N", "seeAlso": "compound:80296", "inScheme": "conceptscheme:chemische_stof", "notation": "13C3yeDAeT4H", "prefLabel": "1,3-propyleendiaminetatraazijnzuur" }, { "id": "concept:DMSMPAJRVJJAGA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "101964-01-6", "2634-33-5", "40991-37-5", "54392-14-2", "75037-67-1" ], "formula": "C7H5NOS", "inchi": "InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)", "iupacName": "1,2-benzothiazol-3-one", "pubchem": "17520", "smiles": "C1=CC=C2C(=C1)C(=O)NS2", "inchikey": "DMSMPAJRVJJAGA-UHFFFAOYSA-N", "seeAlso": "compound:17520", "inScheme": "conceptscheme:chemische_stof", "notation": "12benztaz3o", "prefLabel": "1,2-benzothiazool-3-on" }, { "id": "concept:DMVOXQPQNTYEKQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "92-67-1", "formula": "C12H11N", "inchi": "InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2", "iupacName": "4-Phenylaniline", "pubchem": "7102", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)N", "inchikey": "DMVOXQPQNTYEKQ-UHFFFAOYSA-N", "seeAlso": "compound:7102", "inScheme": "conceptscheme:chemische_stof", "notation": "4AoDFy", "prefLabel": "4-aminodifenyl" }, { "id": "concept:DMYHGDXADUDKCQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "120928-09-8", "formula": "C20H22N2O", "inchi": "InChI=1S/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3", "iupacName": "4-[2-(4-tert-butylphenyl)ethoxy]quinazoline", "pubchem": "86356", "smiles": "CC(C)(C)C1=CC=C(C=C1)CCOC2=NC=NC3=CC=CC=C32", "inchikey": "DMYHGDXADUDKCQ-UHFFFAOYSA-N", "seeAlso": "compound:86356", "inScheme": "conceptscheme:chemische_stof", "notation": "fenzqn", "prefLabel": "fenazaquin" }, { "id": "concept:DNIAPMSPPWPWGF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "190913-75-8", "4254-15-3", "4254-16-4", "57-55-6", "63625-56-9" ], "formula": "C3H8O2", "inchi": "InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3", "iupacName": "PROPANE-1,2-DIOL", "pubchem": "1030", "smiles": "CC(CO)O", "inchikey": "DNIAPMSPPWPWGF-UHFFFAOYSA-N", "seeAlso": "compound:1030", "inScheme": "conceptscheme:chemische_stof", "notation": "12C3yegcl", "prefLabel": "1,2-propyleenglycol" }, { "id": "concept:DNJIEGIFACGWOD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "75-08-1", "811-51-8" ], "formula": "C2H6S", "inchi": "InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3", "iupacName": "Ethanethiol", "pubchem": "6343", "smiles": "CCS", "inchikey": "DNJIEGIFACGWOD-UHFFFAOYSA-N", "seeAlso": "compound:6343", "inScheme": "conceptscheme:chemische_stof", "notation": "C2atol", "prefLabel": "ethaanthiol" }, { "id": "concept:DNNSSWSSYDEUBZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "50938-65-3", "7439-90-9" ], "formula": "Kr", "inchi": "InChI=1S/Kr", "iupacName": "KRYPTON", "pubchem": "5416", "smiles": "[Kr]", "inchikey": "DNNSSWSSYDEUBZ-UHFFFAOYSA-N", "seeAlso": "compound:5416", "inScheme": "conceptscheme:chemische_stof", "notation": "Kr", "prefLabel": "krypton" }, { "id": "concept:DNRJTBAOUJJKDY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "131433-13-1", "1506-02-1", "21145-77-7" ], "formula": "C18H26O", "inchi": "InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3", "iupacName": "1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)ethanone", "pubchem": "89440", "smiles": "CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C", "inchikey": "DNRJTBAOUJJKDY-UHFFFAOYSA-N", "seeAlso": "compound:89440", "altLabel": "tonalide", "inScheme": "conceptscheme:chemische_stof", "notation": [ "AHTN", "ATHN" ], "prefLabel": "acetylhexamethyltetrahydronaftaleen" }, { "id": "concept:DNTGGZPQPQTDQF-XBXARRHUSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "483-63-6", "formula": "C13H17NO", "inchi": "InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+", "iupacName": "['(E)-N-ethyl-N-(2-methylphenyl)but-2-enamide', 'N-ethyl-N-(2-methylphenyl)but-2-enamide']", "pubchem": "688020", "smiles": "CCN(C1=CC=CC=C1C)C(=O)C=CC", "inchikey": "DNTGGZPQPQTDQF-XBXARRHUSA-N", "seeAlso": "compound:688020", "inScheme": "conceptscheme:chemische_stof", "notation": "crotmtn", "prefLabel": "crotamiton" }, { "id": "concept:DNVLJEWNNDHELH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "31895-21-3", "84523-34-2" ], "formula": "C5H11NS3", "inchi": "InChI=1S/C5H11NS3/c1-6(2)5-3-7-9-8-4-5/h5H,3-4H2,1-2H3", "iupacName": "N,N-dimethyltrithian-5-amine", "pubchem": "35970", "smiles": "CN(C)C1CSSSC1", "inchikey": "DNVLJEWNNDHELH-UHFFFAOYSA-N", "seeAlso": "compound:35970", "inScheme": "conceptscheme:chemische_stof", "notation": "toccm", "prefLabel": "thiocyclam" }, { "id": "concept:DNWJJJOJBSVOEL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2471-83-2", "formula": "C11H10", "inchi": "InChI=1S/C11H10/c1-2-9-7-8-10-5-3-4-6-11(9)10/h2-9H,1H2", "iupacName": "1-ETHENYL-1H-INDENE", "pubchem": "17183", "smiles": "C=CC1C=CC2=CC=CC=C12", "inchikey": "DNWJJJOJBSVOEL-UHFFFAOYSA-N", "seeAlso": "compound:17183", "inScheme": "conceptscheme:chemische_stof", "notation": "1C2yididn", "prefLabel": "1-ethylideenindeen" }, { "id": "concept:DNXHEGUUPJUMQT-CBZIJGRNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "37242-41-4", "53-16-7" ], "formula": "C18H22O2", "inchi": "InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1", "iupacName": "(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one", "pubchem": "5870", "smiles": "CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O", "inchikey": "DNXHEGUUPJUMQT-CBZIJGRNSA-N", "seeAlso": "compound:5870", "closeMatch": [ "wise:CAS_53-16-7", "concept:DNXHEGUUPJUMQT-CBZIJGRNSA-N" ], "exactMatch": [ "wise:CAS_53-16-7", "concept:DNXHEGUUPJUMQT-CBZIJGRNSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_53-16-7", "concept:DNXHEGUUPJUMQT-CBZIJGRNSA-N" ], "notation": "oestn", "prefLabel": "oestron", "semanticRelation": [ "wise:CAS_53-16-7", "concept:DNXHEGUUPJUMQT-CBZIJGRNSA-N" ] }, { "id": "concept:DNXXUUPUQXSUFH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "515-40-2", "formula": "C10H13Cl", "inchi": "InChI=1S/C10H13Cl/c1-10(2,8-11)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3", "iupacName": "(1-chloro-2-methylpropan-2-yl)benzene", "pubchem": "68191", "smiles": "CC(C)(CCl)C1=CC=CC=C1", "inchikey": "DNXXUUPUQXSUFH-UHFFFAOYSA-N", "seeAlso": "compound:68191", "inScheme": "conceptscheme:chemische_stof", "notation": "2Cl11DC1yC2y", "prefLabel": "2-chloor-1,1-dimethylethylbenzeen" }, { "id": "concept:DNYWXJPIRSNXIP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "127099-33-6", "formula": "C2H2BrCl3", "inchi": "InChI=1S/C2H2BrCl3/c3-1-2(4,5)6/h1H2", "iupacName": "2-bromo-1,1,1-trichloroethane", "pubchem": "182782", "smiles": "C(C(Cl)(Cl)Cl)Br", "inchikey": "DNYWXJPIRSNXIP-UHFFFAOYSA-N", "seeAlso": "compound:182782", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "broomtrichloorethaan" }, { "id": "concept:DNZXWDUPPLHSQL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "27360-58-3", "formula": "C12H10HgO2", "inchi": "InChI=1S/C6H5O2.C6H5.Hg/c7-5-2-1-3-6(8)4-5;1-2-4-6-5-3-1;/h1-2,4,7-8H;1-5H;", "iupacName": "(2,4-dihydroxyphenyl)-phenylmercury", "pubchem": "33793", "smiles": "C1=CC=C(C=C1)[Hg]C2=C(C=C(C=C2)O)O", "inchikey": "DNZXWDUPPLHSQL-UHFFFAOYSA-N", "seeAlso": "compound:33793", "inScheme": "conceptscheme:chemische_stof", "notation": "oFyHgOxFol", "prefLabel": "o-(fenylkwikoxy)fenol" }, { "id": "concept:DOFZAZXDOSGAJZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "298-04-4", "formula": "C8H19O2PS3", "inchi": "InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3", "iupacName": "diethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidenephosphorane", "pubchem": "3118", "smiles": "CCOP(=S)(OCC)SCCSCC", "inchikey": "DOFZAZXDOSGAJZ-UHFFFAOYSA-N", "seeAlso": "compound:3118", "closeMatch": [ 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"dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "84-74-2", "formula": "C16H22O4", "inchi": "InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3", "iupacName": "dibutyl benzene-1,2-dicarboxylate", "pubchem": "3026", "smiles": "CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC", "inchikey": "DOIRQSBPFJWKBE-UHFFFAOYSA-N", "seeAlso": "compound:3026", "altLabel": "dibutylftalaat", "closeMatch": [ "wise:CAS_84-74-2", "concept:DOIRQSBPFJWKBE-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_84-74-2", "concept:DOIRQSBPFJWKBE-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_84-74-2", "concept:DOIRQSBPFJWKBE-UHFFFAOYSA-N" ], "notation": "DC4yFt", "prefLabel": "di-n-butylftalaat", "semanticRelation": [ "wise:CAS_84-74-2", "concept:DOIRQSBPFJWKBE-UHFFFAOYSA-N" ] }, { "id": "concept:DOLQYFPDPKPQSS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "95-64-7", "formula": "C8H11N", "inchi": "InChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3", "iupacName": "3,4-Dimethylaniline", "pubchem": "7248", "smiles": "CC1=C(C=C(C=C1)N)C", "inchikey": "DOLQYFPDPKPQSS-UHFFFAOYSA-N", "seeAlso": "compound:7248", "inScheme": "conceptscheme:chemische_stof", "notation": "34DC1yAn", "prefLabel": "3,4-dimethylaniline" }, { "id": "concept:DOOTYTYQINUNNV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "77-93-0", "formula": "C12H20O7", "inchi": "InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3", "iupacName": "1,2,3-triethyl 2-hydroxypropane-1,2,3-tricarboxylate", "pubchem": "6506", "smiles": "CCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)O", "inchikey": "DOOTYTYQINUNNV-UHFFFAOYSA-N", "seeAlso": "compound:6506", "inScheme": "conceptscheme:chemische_stof", "notation": "TC2ycitt", "prefLabel": "triethylcitraat" }, { "id": "concept:DOULWWSSZVEPIN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "34123-57-4", "formula": "C11H16N2O", "inchi": "InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14)", "iupacName": "3-methyl-1-(4-propan-2-ylphenyl)urea", "pubchem": "182167", "smiles": "CC(C)C1=CC=C(C=C1)NC(=O)NC", "inchikey": "DOULWWSSZVEPIN-UHFFFAOYSA-N", "seeAlso": "compound:182167", "inScheme": "conceptscheme:chemische_stof", "notation": "14iC3yFy3C1y", "prefLabel": "1-(4-isopropylfenyl)-3-methylureum" }, { "id": "concept:DPBLXKKOBLCELK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "110-58-7", "formula": "C5H13N", "inchi": "InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3", "iupacName": "pentan-1-amine", "pubchem": "8060", "smiles": "CCCCCN", "inchikey": "DPBLXKKOBLCELK-UHFFFAOYSA-N", "seeAlso": "compound:8060", "altLabel": "n-amylamine", "inScheme": "conceptscheme:chemische_stof", "notation": "NamAe", "prefLabel": "N-amylamine" }, { "id": "concept:DPJCXCZTLWNFOH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "88-74-4", "formula": "C6H6N2O2", "inchi": "InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2", "iupacName": "2-Nitroaniline", "pubchem": "6946", "smiles": "C1=CC=C(C(=C1)N)[N+](=O)[O-]", "inchikey": "DPJCXCZTLWNFOH-UHFFFAOYSA-N", "seeAlso": "compound:6946", "inScheme": "conceptscheme:chemische_stof", "notation": "2NO2An", "prefLabel": "2-nitroaniline" }, { "id": "concept:DPNGWXJMIILTBS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "532-12-7", "formula": "C9H10N2", "inchi": "InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2", "iupacName": "3-(4,5-dihydro-3H-pyrrol-2-yl)pyridine", "pubchem": "442649", "smiles": "C1CC(=NC1)C2=CN=CC=C2", "inchikey": "DPNGWXJMIILTBS-UHFFFAOYSA-N", "seeAlso": "compound:442649", "inScheme": "conceptscheme:chemische_stof", "notation": "myomne", "prefLabel": "myosmine" }, { "id": "concept:DPNNNPAKRZOSMO-UHFFFAOYSA-K", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "120066-54-8", "formula": "C17H29GdN4O7", "inchi": "InChI=1S/C17H32N4O7.Gd/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26;/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28);/q;+3/p-3", "iupacName": "gadolinium(+3) cation; 2-[4-(2-hydroxypropyl)-7,10-bis(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate", "pubchem": "60714", "smiles": "CC(CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])O.[Gd+3]", "inchikey": "DPNNNPAKRZOSMO-UHFFFAOYSA-K", "seeAlso": "compound:60714", "inScheme": "conceptscheme:chemische_stof", "notation": "gadtrdl", "prefLabel": "gadoteridol" }, { "id": "concept:DPSPPJIUMHPXMA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "143984-63-8", "42835-25-6" ], "formula": "C14H12FNO3", "inchi": "InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)", "iupacName": "7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid", "pubchem": "3374", "smiles": "CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)O", "inchikey": "DPSPPJIUMHPXMA-UHFFFAOYSA-N", "seeAlso": "compound:3374", "inScheme": "conceptscheme:chemische_stof", "notation": "flumqne", "prefLabel": "flumequine" }, { "id": "concept:DPUOLQHDNGRHBS-KTKRTIGZSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "112-86-7", "formula": "C22H42O2", "inchi": "InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-", "iupacName": "(Z)-Docos-13-enoic acid", "pubchem": "5281116", "smiles": "CCCCCCCCC=CCCCCCCCCCCCC(=O)O", "inchikey": "DPUOLQHDNGRHBS-KTKRTIGZSA-N", "seeAlso": "compound:5281116", "inScheme": "conceptscheme:chemische_stof", "notation": "erczr", "prefLabel": "erucazuur" }, { "id": "concept:DQJCHOQLCLEDLL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "41814-78-2", "formula": "C9H7N3S", "inchi": "InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3", "iupacName": "8-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole", "pubchem": "39040", "smiles": "CC1=C2C(=CC=C1)SC3=NN=CN23", "inchikey": "DQJCHOQLCLEDLL-UHFFFAOYSA-N", "seeAlso": "compound:39040", "inScheme": "conceptscheme:chemische_stof", "notation": "Tcczl", "prefLabel": "tricyclazool" }, { "id": "concept:DQKWXTIYGWPGOO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1689-99-2", "33964-24-8", "86702-80-9" ], "formula": "C15H17Br2NO2", "inchi": "InChI=1S/C15H17Br2NO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3", "iupacName": "(2,6-dibromo-4-cyanophenyl) octanoate", "pubchem": "15533", "smiles": "CCCCCCCC(=O)OC1=C(C=C(C=C1Br)C#N)Br", "inchikey": "DQKWXTIYGWPGOO-UHFFFAOYSA-N", "seeAlso": "compound:15533", "inScheme": "conceptscheme:chemische_stof", "notation": "BrOxnOcnat", "prefLabel": "broomoxynil-octanoaat" }, { "id": "concept:DQMZLTXERSFNPB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "125-33-7", "formula": "C12H14N2O2", "inchi": "InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)", "iupacName": "5-ethyl-5-phenyl-1,3-diazinane-4,6-dione", "pubchem": "4909", "smiles": "CCC1(C(=O)NCNC1=O)C2=CC=CC=C2", "inchikey": "DQMZLTXERSFNPB-UHFFFAOYSA-N", "seeAlso": "compound:4909", "inScheme": "conceptscheme:chemische_stof", "notation": "primdn", "prefLabel": "primidon" }, { "id": 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"dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "78-40-0", "formula": "C6H15O4P", "inchi": "InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3", "iupacName": "['triethoxy-hydroxyphosphanium', 'Triethyl phosphate']", "pubchem": "6535", "smiles": "CCOP(=O)(OCC)OCC", "inchikey": "DQWPFSLDHJDLRL-UHFFFAOYSA-N", "seeAlso": "compound:6535", "inScheme": "conceptscheme:chemische_stof", "notation": "TC2yPO4", "prefLabel": "triethylfosfaat" }, { "id": "concept:DQZCVNGCTZLGAQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2163-69-1", "formula": "C11H22N2O", "inchi": "InChI=1S/C11H22N2O/c1-13(2)11(14)12-10-8-6-4-3-5-7-9-10/h10H,3-9H2,1-2H3,(H,12,14)", "iupacName": "3-Cyclooctyl-1,1-dimethylurea", "pubchem": "16554", "smiles": "CN(C)C(=O)NC1CCCCCCC1", "inchikey": "DQZCVNGCTZLGAQ-UHFFFAOYSA-N", "seeAlso": "compound:16554", "inScheme": "conceptscheme:chemische_stof", "notation": "cycrn", "prefLabel": "cycluron" }, { "id": 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"1,4-diethylbenzeen" }, { "id": "concept:DSRNRYQBBJQVCW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "19937-59-8", "formula": "C10H13ClN2O2", "inchi": "InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14)", "iupacName": "3-(3-Chloro-4-methoxyphenyl)-1,1-dimethylurea", "pubchem": "29863", "smiles": "CN(C)C(=O)NC1=CC(=C(C=C1)OC)Cl", "inchikey": "DSRNRYQBBJQVCW-UHFFFAOYSA-N", "seeAlso": "compound:29863", "closeMatch": [ "wise:CAS_19937-59-8", "concept:DSRNRYQBBJQVCW-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_19937-59-8", "concept:DSRNRYQBBJQVCW-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_19937-59-8", "concept:DSRNRYQBBJQVCW-UHFFFAOYSA-N" ], "notation": "metxrn", "prefLabel": "metoxuron", "semanticRelation": [ "wise:CAS_19937-59-8", "concept:DSRNRYQBBJQVCW-UHFFFAOYSA-N" ] }, { "id": "concept:DSSYKIVIOFKYAU-OMNKOJBGSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "464-48-2", "formula": "C10H16O", "inchi": "InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7?,10-/m1/s1", "iupacName": "(1S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one", "pubchem": "10050", "smiles": "CC1(C2CCC1(C(=O)C2)C)C", "inchikey": "DSSYKIVIOFKYAU-OMNKOJBGSA-N", "seeAlso": "compound:10050", "altLabel": "(1s)-kamfer", "inScheme": "conceptscheme:chemische_stof", "notation": "1skamfr", "prefLabel": "(1S)-kamfer" }, { "id": "concept:DSSYKIVIOFKYAU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "21368-68-3", "48113-22-0", "68546-28-1", "76-22-2", "8013-55-6", "8022-77-3" ], "formula": "C10H16O", "inchi": "InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3", "iupacName": "1,7,7-trimethylbicyclo[2.2.1]heptan-2-one", "pubchem": "2537", "smiles": "CC1(C2CCC1(C(=O)C2)C)C", "inchikey": "DSSYKIVIOFKYAU-UHFFFAOYSA-N", "seeAlso": "compound:2537", "inScheme": "conceptscheme:chemische_stof", "notation": "camfr", "prefLabel": "camfor" }, { "id": "concept:DTAPQAJKAFRNJB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "2631-37-0", "31677-56-2", "4111-89-1" ], "formula": "C12H17NO2", "inchi": "InChI=1S/C12H17NO2/c1-8(2)10-5-9(3)6-11(7-10)15-12(14)13-4/h5-8H,1-4H3,(H,13,14)", "iupacName": "(3-methyl-5-propan-2-ylphenyl) N-methylcarbamate", "pubchem": "17516", "smiles": "CC1=CC(=CC(=C1)OC(=O)NC)C(C)C", "inchikey": "DTAPQAJKAFRNJB-UHFFFAOYSA-N", "seeAlso": "compound:17516", "inScheme": "conceptscheme:chemische_stof", "notation": "promcb", "prefLabel": "promecarb" }, { "id": "concept:DTCJYIIKPVRVDD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1929-88-0", "formula": "C9H9N3OS", "inchi": "InChI=1S/C9H9N3OS/c1-10-8(13)12-9-11-6-4-2-3-5-7(6)14-9/h2-5H,1H3,(H2,10,11,12,13)", "iupacName": "1-(1,3-Benzothiazol-2-yl)-3-methylurea", "pubchem": "16007", "smiles": "CNC(=O)NC1=NC2=CC=CC=C2S1", "inchikey": "DTCJYIIKPVRVDD-UHFFFAOYSA-N", "seeAlso": "compound:16007", "inScheme": "conceptscheme:chemische_stof", "notation": "benztazrn", "prefLabel": "benzthiazuron" }, { "id": "concept:DTDSAWVUFPGDMX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "148477-71-8", "formula": "C21H24Cl2O4", "inchi": "InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3", "iupacName": "[3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylbutanoate", "pubchem": "177863", "smiles": "CCC(C)(C)C(=O)OC1=C(C(=O)OC12CCCCC2)C3=C(C=C(C=C3)Cl)Cl", "inchikey": "DTDSAWVUFPGDMX-UHFFFAOYSA-N", "seeAlso": "compound:177863", "inScheme": "conceptscheme:chemische_stof", "notation": "spirdcfn", "prefLabel": "spirodiclofen" }, { "id": "concept:DTGDZMYNKLTSKC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "570-74-1", "formula": "C27H46", "inchi": "InChI=1S/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h12,19-20,22-25H,6-11,13-18H2,1-5H3", "iupacName": "10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene", "pubchem": "11300", "smiles": "CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCCC4)C)C", "inchikey": "DTGDZMYNKLTSKC-UHFFFAOYSA-N", "seeAlso": "compound:11300", "inScheme": "conceptscheme:chemische_stof", "notation": "5choletne", "prefLabel": "5-cholestene" }, { "id": "concept:DTGKSKDOIYIVQL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10385-78-1", "507-70-0" ], "formula": "C10H18O", "inchi": "InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3", "iupacName": "1,7,7-trimethylbicyclo[2.2.1]heptan-6-ol", "pubchem": "64685", "smiles": "CC1(C2CCC1(C(C2)O)C)C", "inchikey": "DTGKSKDOIYIVQL-UHFFFAOYSA-N", "seeAlso": "compound:64685", "inScheme": "conceptscheme:chemische_stof", "notation": "bornol", "prefLabel": "borneol" }, { "id": "concept:DTMRKGRREZAYAP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "35694-08-7", "formula": "C12H2Cl8", "inchi": "InChI=1S/C12H2Cl8/c13-5-1-3(7(15)11(19)9(5)17)4-2-6(14)10(18)12(20)8(4)16/h1-2H", "iupacName": "1,2,3,4-tetrachloro-5-(2,3,4,5-tetrachlorophenyl)benzene", "pubchem": "37251", "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl", "inchikey": "DTMRKGRREZAYAP-UHFFFAOYSA-N", "seeAlso": "compound:37251", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB194", "prefLabel": "2,2',3,3',4,4',5,5'-octachloorbifenyl" }, { "id": "concept:DTOSIQBPPRVQHS-IUQGRGSQSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1955-33-5", "28290-79-1", "463-40-1", "85392-75-2" ], "formula": "C18H30O2", "inchi": "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+", "iupacName": "['Octadeca-9,12,15-trienoic acid', '(9E,12E,15E)-octadeca-9,12,15-trienoic acid']", "pubchem": "5282822", "smiles": "CCC=CCC=CCC=CCCCCCCCC(=O)O", "inchikey": "DTOSIQBPPRVQHS-IUQGRGSQSA-N", "seeAlso": "compound:5282822", "inScheme": "conceptscheme:chemische_stof", "notation": "alnlzr", "prefLabel": "alfa-linoleenzuur" }, { "id": "concept:DTQVDTLACAAQTR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "76-05-1", "formula": "C2HF3O2", "inchi": "InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)", "iupacName": "2,2,2-trifluoroacetic acid", "pubchem": "6422", "smiles": "C(=O)(C(F)(F)F)O", "inchikey": "DTQVDTLACAAQTR-UHFFFAOYSA-N", "seeAlso": "compound:6422", "inScheme": "conceptscheme:chemische_stof", "notation": "TFHAc", "prefLabel": "trifluorazijnzuur" }, { "id": "concept:DUBNHZYBDBBJHD-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "111922-61-3", "12768-61-5", "12773-04-5", "137-30-4", "14459-91-7", "14460-20-9", "17125-91-6", "19488-81-4", "31300-71-7", "50933-80-7", "55870-88-7", "8059-74-3", "8070-07-3", "98391-07-2" ], "formula": "C6H12N2S4Zn", "inchi": "InChI=1S/2C3H7NS2.Zn/c2*1-4(2)3(5)6;/h2*1-2H3,(H,5,6);/q;;+2/p-2", "iupacName": "zinc dimethylaminomethanedithioate", "pubchem": "8722", "smiles": "CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2]", "inchikey": "DUBNHZYBDBBJHD-UHFFFAOYSA-L", "seeAlso": "compound:8722", "inScheme": "conceptscheme:chemische_stof", "notation": "zirm", "prefLabel": "ziram" }, { "id": "concept:DUEPRVBVGDRKAG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1563-66-2", "formula": "C12H15NO3", "inchi": "InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)", "iupacName": "(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate", "pubchem": "2566", "smiles": "CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C", "inchikey": "DUEPRVBVGDRKAG-UHFFFAOYSA-N", "seeAlso": "compound:2566", "inScheme": "conceptscheme:chemische_stof", "notation": "carbfrn", "prefLabel": "carbofuran" }, { "id": "concept:DUFVKSUJRWYZQP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "98886-44-3", "formula": "C9H18NO3PS2", "inchi": "InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3", "iupacName": "3-(butan-2-ylsulfanyl-ethoxyphosphoryl)-1,3-thiazolidin-2-one", "pubchem": "91758", "smiles": "CCC(C)SP(=O)(N1CCSC1=O)OCC", "inchikey": "DUFVKSUJRWYZQP-UHFFFAOYSA-N", "seeAlso": "compound:91758", "inScheme": "conceptscheme:chemische_stof", "notation": "fostazt", "prefLabel": "fosthiazaat" }, { "id": "concept:DURPTKYDGMDSBL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "142-96-1", "formula": "C8H18O", "inchi": "InChI=1S/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3", "iupacName": "1-Butoxybutane", "pubchem": "8909", "smiles": "CCCCOCCCC", "inchikey": "DURPTKYDGMDSBL-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2 'dibutylether'", "seeAlso": "compound:8909", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "di-n-butylether" }, { "id": "concept:DUZVBQWEFKXWJM-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "69806-34-4", "69806-86-6" ], "formula": "C15H10ClF3NNaO4", "inchi": "InChI=1S/C15H11ClF3NO4.Na/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19;/h2-8H,1H3,(H,21,22);/q;+1/p-1", "iupacName": "sodium 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate", "pubchem": "3053343", "smiles": "CC(C(=O)[O-])OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl.[Na+]", "inchikey": "DUZVBQWEFKXWJM-UHFFFAOYSA-M", "seeAlso": "compound:3053343", "inScheme": "conceptscheme:chemische_stof", "notation": "halOxfp", "prefLabel": "haloxyfop" }, { "id": "concept:DVBJBNKEBPCGSY-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "140-72-7", "formula": "C21H38BrN", "inchi": "InChI=1S/C21H38N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H/q+1;/p-1", "iupacName": "1-hexadecylpyridin-1-ium bromide", "pubchem": "8816", "smiles": "CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.[Br-]", "inchikey": "DVBJBNKEBPCGSY-UHFFFAOYSA-M", "seeAlso": "compound:8816", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "hexadecylpyridinium" }, { "id": "concept:DVKJHBMWWAPEIU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1321-38-6", "26006-20-2", "26471-62-5", "584-84-9", "59539-76-3", "86-91-9" ], "formula": "C9H6N2O2", "inchi": "InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3", "iupacName": "2,4-Diisocyanato-1-methylbenzene", "pubchem": "11443", "smiles": "CC1=C(C=C(C=C1)N=C=O)N=C=O", "inchikey": "DVKJHBMWWAPEIU-UHFFFAOYSA-N", "comment": "VLAREM II bijlage 4.4.2", "seeAlso": "compound:11443", "altLabel": [ "2,4-tolueendi-isocyanaat", "2,4-tolueendiisocyanaat" ], "inScheme": "conceptscheme:chemische_stof", "notation": "24TolDiCN", "prefLabel": "2,4-tolueendi-isocyanaat" }, { "id": "concept:DVOODWOZJVJKQR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "39807-15-3", "formula": "C15H14Cl2N2O3", "inchi": "InChI=1S/C15H14Cl2N2O3/c1-5-6-21-12-8-11(9(16)7-10(12)17)19-14(20)22-13(18-19)15(2,3)4/h1,7-8H,6H2,2-4H3", "iupacName": "5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one", "pubchem": "94498", "smiles": "CC(C)(C)C1=NN(C(=O)O1)C2=CC(=C(C=C2Cl)Cl)OCC#C", "inchikey": "DVOODWOZJVJKQR-UHFFFAOYSA-N", "seeAlso": "compound:94498", "inScheme": "conceptscheme:chemische_stof", "notation": "oxdagl", "prefLabel": "oxadiargyl" }, { "id": "concept:DVWSXZIHSUZZKJ-YSTUJMKBSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "301-00-8", "formula": "C19H32O2", "inchi": "InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10-", "iupacName": "methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate", "pubchem": "5319706", "smiles": "CCC=CCC=CCC=CCCCCCCCC(=O)OC", "inchikey": "DVWSXZIHSUZZKJ-YSTUJMKBSA-N", "seeAlso": "compound:5319706", "inScheme": "conceptscheme:chemische_stof", "notation": "cC18aTzrC1yE", "prefLabel": "cis-9,12,15-octadecatrieenzuur methylester" }, { "id": "concept:DWAQJAXMDSEUJJ-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "57414-01-4", "69098-86-8", "7631-90-5", "89830-27-3", "91829-63-9" ], "formula": "NaO3S-", "inchi": "InChI=1S/Na.H2O3S/c;1-4(2)3/h;(H2,1,2,3)/q+1;/p-2", "iupacName": "SODIUM SULFITE", "pubchem": "6398973", "smiles": "[O-]S(=O)[O-].[Na+]", "inchikey": "DWAQJAXMDSEUJJ-UHFFFAOYSA-L", "seeAlso": "compound:6398973", "inScheme": "conceptscheme:chemische_stof", "notation": "NaHSO3", "prefLabel": "natriumwaterstofsulfiet" }, { "id": "concept:DWFZBUWUXWZWKD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "96489-71-3", "formula": "C19H25ClN2OS", "inchi": "InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3", "iupacName": "2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one", "pubchem": "91754", "smiles": "CC(C)(C)C1=CC=C(C=C1)CSC2=C(C(=O)N(N=C2)C(C)(C)C)Cl", "inchikey": "DWFZBUWUXWZWKD-UHFFFAOYSA-N", "seeAlso": "compound:91754", "inScheme": "conceptscheme:chemische_stof", "notation": "pyrdbn", "prefLabel": "pyridaben" }, { "id": "concept:DWRKFAJEBUWTQM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "60207-93-4", "71245-23-3" ], "formula": "C14H15Cl2N3O2", "inchi": "InChI=1S/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3", "iupacName": "1-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole", "pubchem": "91673", "smiles": "CCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl", "inchikey": "DWRKFAJEBUWTQM-UHFFFAOYSA-N", "seeAlso": "compound:91673", "inScheme": "conceptscheme:chemische_stof", "notation": "etcnzl", "prefLabel": "etaconazool" }, { "id": "concept:DWZSTEUTHNUVQD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "56070-16-7", "formula": "C9H21O4PS3", "inchi": "InChI=1S/C9H21O4PS3/c1-6-12-14(15,13-7-2)16-8-17(10,11)9(3,4)5/h6-8H2,1-5H3", "iupacName": "tert-butylsulfonylmethylsulfanyl-diethoxy-sulfanylidenephosphorane", "pubchem": "41718", "smiles": "CCOP(=S)(OCC)SCS(=O)(=O)C(C)(C)C", "inchikey": "DWZSTEUTHNUVQD-UHFFFAOYSA-N", "seeAlso": "compound:41718", "inScheme": "conceptscheme:chemische_stof", "notation": "terbfsfn", "prefLabel": "terbufos-sulfon" }, { "id": "concept:DXBHBZVCASKNBY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "56-55-3", "formula": "C18H12", "inchi": "InChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H", "iupacName": "Benzo[a]anthracene", "pubchem": "5954", "smiles": "C1=CC=C2C(=C1)C=CC3=CC4=CC=CC=C4C=C32", "inchikey": "DXBHBZVCASKNBY-UHFFFAOYSA-N", "comment": "VLAR II (D2) 'benzo(a)antraceen'", "seeAlso": "compound:5954", "altLabel": [ "benz(a)anthraceen", "benzo(a)antra-ceen", "benzo(a)antraceen" ], "closeMatch": [ "wise:CAS_56-55-3", "concept:DXBHBZVCASKNBY-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_56-55-3", "concept:DXBHBZVCASKNBY-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_56-55-3", "concept:DXBHBZVCASKNBY-UHFFFAOYSA-N" ], "notation": "BaA", "prefLabel": "benzo(a)anthraceen", "semanticRelation": [ "wise:CAS_56-55-3", "concept:DXBHBZVCASKNBY-UHFFFAOYSA-N" ] }, { "id": "concept:DXJURUJRANOYMX-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1493-13-6", "2794-60-7" ], "formula": "C2BaF6O6S2", "inchi": "InChI=1S/2CHF3O3S.Ba/c2*2-1(3,4)8(5,6)7;/h2*(H,5,6,7);/q;;+2/p-2", "iupacName": "barium(+2) cation; trifluoromethanesulfonate", "pubchem": "76040", "smiles": "C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Ba+2]", "inchikey": "DXJURUJRANOYMX-UHFFFAOYSA-L", "seeAlso": "compound:76040", "inScheme": "conceptscheme:chemische_stof", "notation": "TFlC1asfzr", "prefLabel": "trifluormethaansulfonzuur" }, { "id": "concept:DXYYSGDWQCSKKO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "120-75-2", "formula": "C8H7NS", "inchi": "InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3", "iupacName": "2-methyl-1,3-benzothiazole", "pubchem": "8446", "smiles": "CC1=NC2=CC=CC=C2S1", "inchikey": "DXYYSGDWQCSKKO-UHFFFAOYSA-N", "seeAlso": "compound:8446", "altLabel": "2-methylbenzothiazool", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1ybztazl", "prefLabel": "methylbenzothiazole" }, { "id": "concept:DYDNPESBYVVLBO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "103-70-8", "formula": "C7H7NO", "inchi": "InChI=1S/C7H7NO/c9-6-8-7-4-2-1-3-5-7/h1-6H,(H,8,9)", "iupacName": "N-Phenylformamide", "pubchem": "7671", "smiles": "C1=CC=C(C=C1)NC=O", "inchikey": "DYDNPESBYVVLBO-UHFFFAOYSA-N", "seeAlso": "compound:7671", "altLabel": "N-fenylformamide", "inScheme": "conceptscheme:chemische_stof", "notation": "NFYfAd", "prefLabel": "n-fenylformamide" }, { "id": "concept:DYSXLQBUUOPLBB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "602-01-7", "formula": "C7H6N2O4", "inchi": "InChI=1S/C7H6N2O4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-4H,1H3", "iupacName": "1-Methyl-2,3-dinitrobenzene", "pubchem": "11761", "smiles": "CC1=C(C(=CC=C1)[N+](=O)[O-])[N+](=O)[O-]", "inchikey": "DYSXLQBUUOPLBB-UHFFFAOYSA-N", "seeAlso": "compound:11761", "inScheme": "conceptscheme:chemische_stof", "notation": "23DNO2Tol", "prefLabel": "2,3-dinitrotolueen" }, { "id": "concept:DZBUGLKDJFMEHC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "260-94-6", "formula": "C13H9N", "inchi": 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"C28H56O2", "inchi": "InChI=1S/C28H56O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-28(29)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3", "iupacName": "Tetradecyl tetradecanoate", "pubchem": "18605", "smiles": "CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC", "inchikey": "DZKXJUASMGQEMA-UHFFFAOYSA-N", "seeAlso": "compound:18605", "inScheme": "conceptscheme:chemische_stof", "notation": "C14azrC14yEs", "prefLabel": "tetradecaanzuur, tetradecylester" }, { "id": "concept:DZUPKTNAUCDVTL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "31120-85-1", "formula": "C15H24NO5P", "inchi": "InChI=1S/C15H24NO5P/c1-6-19-22(18,16-11(2)3)21-14-10-8-7-9-13(14)15(17)20-12(4)5/h7-12H,6H2,1-5H3,(H,16,18)", "iupacName": "propan-2-yl 2-[ethoxy-(propan-2-ylamino)phosphoryl]oxybenzoate", "pubchem": "35736", "smiles": "CCOP(=O)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C", "inchikey": "DZUPKTNAUCDVTL-UHFFFAOYSA-N", "seeAlso": "compound:35736", "inScheme": "conceptscheme:chemische_stof", "notation": "iffOon", "prefLabel": "isofenfos-oxon" }, { "id": "concept:FAEKWTJYAYMJKF-QHCPKHFHSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "135062-02-1", "formula": "C27H36N2O4", "inchi": "InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1", "iupacName": "2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid", "pubchem": "65981", "smiles": "CCOC1=C(C=CC(=C1)CC(=O)NC(CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)O", "inchikey": "FAEKWTJYAYMJKF-QHCPKHFHSA-N", "seeAlso": "compound:65981", "inScheme": "conceptscheme:chemische_stof", "notation": "repgnde", "prefLabel": "repaglinide" }, { "id": "concept:FAGUFWYHJQFNRV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], 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"InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1", "iupacName": "(6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one", "pubchem": "9878", "smiles": "CC1CC2C3CCC(C3(CC(C2(C4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)O", "inchikey": "FAOZLTXFLGPHNG-KNAQIMQKSA-N", "seeAlso": "compound:9878", "inScheme": "conceptscheme:chemische_stof", "notation": "Fmtln", "prefLabel": "fluormetholon" }, { "id": "concept:FAPWRFPIFSIZLT-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11062-32-1", "11062-43-4", "14762-51-7", "14784-90-8", "32343-72-9", "7647-14-5", "8028-77-1" ], "formula": "ClNa", "inchi": "InChI=1S/ClH.Na/h1H;/q;+1/p-1", "iupacName": "Sodium chloride", "pubchem": "5234", "smiles": "[Na+].[Cl-]", 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"wise:CAS_8065-48-3", "concept:FAXIJTUDSBIMHY-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_8065-48-3", "concept:FAXIJTUDSBIMHY-UHFFFAOYSA-N" ], "prefLabel": "demeton", "semanticRelation": [ "wise:CAS_8065-48-3", "concept:FAXIJTUDSBIMHY-UHFFFAOYSA-N" ] }, { "id": "concept:FAXWFCTVSHEODL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "615-58-7", "formula": "C6H4Br2O", "inchi": "InChI=1S/C6H4Br2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H", "iupacName": "2,4-Dibromophenol", "pubchem": "12005", "smiles": "C1=CC(=C(C=C1Br)Br)O", "inchikey": "FAXWFCTVSHEODL-UHFFFAOYSA-N", "seeAlso": "compound:12005", "inScheme": "conceptscheme:chemische_stof", "notation": "24DBrFol", "prefLabel": "2,4-dibroomfenol" }, { "id": "concept:FBGJJTQNZVNEQU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "696-44-6", "formula": "C8H11N", "inchi": "InChI=1S/C8H11N/c1-7-4-3-5-8(6-7)9-2/h3-6,9H,1-2H3", "iupacName": "N,3-Dimethylaniline", "pubchem": "69675", "smiles": "CC1=CC(=CC=C1)NC", "inchikey": "FBGJJTQNZVNEQU-UHFFFAOYSA-N", "seeAlso": "compound:69675", "altLabel": "n,3-dimethylaniline", "inScheme": "conceptscheme:chemische_stof", "notation": "N3DC1yAn", "prefLabel": "N,3-dimethylaniline" }, { "id": "concept:FBOFHVFMPNNIKN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1721-89-7", "formula": "C11H11N", "inchi": "InChI=1S/C11H11N/c1-8-7-10-5-3-4-6-11(10)12-9(8)2/h3-7H,1-2H3", "iupacName": "2,3-DIMETHYLQUINOLINE", "pubchem": "15591", "smiles": "CC1=CC2=CC=CC=C2N=C1C", "inchikey": "FBOFHVFMPNNIKN-UHFFFAOYSA-N", "seeAlso": "compound:15591", "inScheme": "conceptscheme:chemische_stof", "notation": "23DC1yqnlne", "prefLabel": "2,3-dimethylquinoline" }, { "id": "concept:FBOUIAKEJMZPQG-AWNIVKPZSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "101179-53-7", "70217-36-6", "76714-88-0", "83657-24-3" ], "formula": "C15H17Cl2N3O", "inchi": "InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+", "iupacName": "['1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol', '(E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol']", "pubchem": "6436605", "smiles": "CC(C)(C)C(C(=CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O", "inchikey": "FBOUIAKEJMZPQG-AWNIVKPZSA-N", "seeAlso": "compound:6436605", "inScheme": "conceptscheme:chemische_stof", "notation": "Dncnzl", "prefLabel": "diniconazool" }, { "id": "concept:FBOZXECLQNJBKD-ZDUSSCGKSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "59-05-2", "formula": "C20H22N8O5", "inchi": "InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1", "iupacName": "(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid", "pubchem": "126941", "smiles": "CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O", "inchikey": "FBOZXECLQNJBKD-ZDUSSCGKSA-N", "seeAlso": "compound:126941", "inScheme": "conceptscheme:chemische_stof", "notation": "mettxt", "prefLabel": "methotrexaat" }, { "id": "concept:FBQQHUGEACOBDN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "113535-72-1", "2439-01-2", "85188-88-1" ], "formula": "C10H6N2OS2", "inchi": "InChI=1S/C10H6N2OS2/c1-5-2-3-6-7(4-5)12-9-8(11-6)14-10(13)15-9/h2-4H,1H3", "iupacName": "7-methyl-[1,3]dithiolo[4,5-b]quinoxalin-2-one", "pubchem": "17109", "smiles": "CC1=CC2=C(C=C1)N=C3C(=N2)SC(=O)S3", "inchikey": "FBQQHUGEACOBDN-UHFFFAOYSA-N", "seeAlso": "compound:17109", "inScheme": "conceptscheme:chemische_stof", "notation": "quinmtont", "prefLabel": "quinomethionaat" }, { "id": "concept:FBUKVWPVBMHYJY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "112-05-0", "58253-02-4", "68937-75-7" ], "formula": "C9H18O2", "inchi": "InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)", "iupacName": "Nonanoic acid", "pubchem": "8158", "smiles": "CCCCCCCCC(=O)O", "inchikey": "FBUKVWPVBMHYJY-UHFFFAOYSA-N", "seeAlso": "compound:8158", "inScheme": "conceptscheme:chemische_stof", "notation": "C9azr", "prefLabel": "nonaanzuur" }, { "id": "concept:FCMVPUGRXPEIQX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "2440-02-0", "5202-36-8" ], "formula": "C7H3Cl7", "inchi": "InChI=1S/C7H3Cl7/c8-2-1-5(11)3(9)4(10)6(2,12)7(5,13)14/h2H,1H2", "iupacName": "1,2,3,4,6,7,7-heptachlorobicyclo[2.2.1]hept-2-ene", "pubchem": "98482", "smiles": "C1C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "FCMVPUGRXPEIQX-UHFFFAOYSA-N", "seeAlso": "compound:98482", "inScheme": "conceptscheme:chemische_stof", "notation": "1234577HpClb", "prefLabel": "1,2,3,4,5,7,7-heptachloor-bicyclo(2.2.1)-2-hepteen" }, { "id": "concept:FCOAHACKGGIURQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "26087-47-8", "62601-78-9", "72779-52-3" ], "formula": "C13H21O3PS", "inchi": "InChI=1S/C13H21O3PS/c1-11(2)15-17(14,16-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3", "iupacName": "di(propan-2-yloxy)phosphorylsulfanylmethylbenzene", "pubchem": "33294", "smiles": "CC(C)OP(=O)(OC(C)C)SCC1=CC=CC=C1", "inchikey": "FCOAHACKGGIURQ-UHFFFAOYSA-N", "seeAlso": "compound:33294", "inScheme": "conceptscheme:chemische_stof", "notation": "ipnfs", "prefLabel": "iprobenfos" }, { "id": "concept:FCXPVFLEDIQLLO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "4534-53-6", "formula": "C19H32", "inchi": "InChI=1S/C19H32/c1-3-4-5-6-7-8-9-10-12-15-18(2)19-16-13-11-14-17-19/h11,13-14,16-18H,3-10,12,15H2,1-2H3", "iupacName": "tridecan-2-ylbenzene", "pubchem": "20636", "smiles": "CCCCCCCCCCCC(C)C1=CC=CC=C1", "inchikey": "FCXPVFLEDIQLLO-UHFFFAOYSA-N", "seeAlso": "compound:20636", "inScheme": "conceptscheme:chemische_stof", "notation": "1C1yC12yBen", "prefLabel": "1-methyldodecylbenzeen" }, { "id": "concept:FDIPWBUDOCPIMH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "27157-66-0", "formula": "C16H26O", "inchi": "InChI=1S/C16H26O/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14-16(15)17/h10-11,13-14,17H,2-9,12H2,1H3", "iupacName": "2-decylphenol", "pubchem": "3032831", "smiles": "CCCCCCCCCCC1=CC=CC=C1O", "inchikey": "FDIPWBUDOCPIMH-UHFFFAOYSA-N", "seeAlso": "compound:3032831", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "decylfenol" }, { "id": "concept:FDJQHYWUHGBBTO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "108066-98-4", "39156-41-7", "615-05-4", "6219-67-6" ], "formula": "C7H12N2O5S", "inchi": "InChI=1S/C7H10N2O.H2O4S/c1-10-7-3-2-5(8)4-6(7)9;1-5(2,3)4/h2-4H,8-9H2,1H3;(H2,1,2,3,4)", "iupacName": "4-methoxybenzene-1,3-diamine; sulfuric acid", "pubchem": "38221", "smiles": "COC1=C(C=C(C=C1)N)N.OS(=O)(=O)O", "inchikey": "FDJQHYWUHGBBTO-UHFFFAOYSA-N", "seeAlso": "compound:38221", "altLabel": "2,4-diaminoanisolsulfaat", "inScheme": "conceptscheme:chemische_stof", "notation": [ "24DAoansSO4", "24DAoansl" ], "prefLabel": "2,4-diaminoanisol" }, { "id": "concept:FDPIMTJIUBPUKL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "96-22-0", "formula": "C5H10O", "inchi": "InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3", "iupacName": "pentan-3-one", "pubchem": "7288", "smiles": "CCC(=O)CC", "inchikey": "FDPIMTJIUBPUKL-UHFFFAOYSA-N", "seeAlso": "compound:7288", "inScheme": "conceptscheme:chemische_stof", "notation": "3C5on", "prefLabel": "3-pentanon" }, { "id": "concept:FDQQNNZKEJIHMS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "527-54-8", "formula": "C9H12O", "inchi": "InChI=1S/C9H12O/c1-6-4-9(10)5-7(2)8(6)3/h4-5,10H,1-3H3", "iupacName": "3,4,5-Trimethylphenol", "pubchem": "10696", "smiles": "CC1=CC(=CC(=C1C)C)O", "inchikey": "FDQQNNZKEJIHMS-UHFFFAOYSA-N", "seeAlso": "compound:10696", "inScheme": "conceptscheme:chemische_stof", "notation": "345TC1yFol", "prefLabel": "3,4,5-trimethylfenol" }, { "id": "concept:FDTQTOKRWQJRAC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "57964-39-3", "formula": "C14H14N2", "inchi": "InChI=1S/C14H14N2/c1-10(8-15)12-7-6-11(9-16)13-4-2-3-5-14(12)13/h2-5,10-12H,6-7H2,1H3", "iupacName": "4-(1-cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile", "pubchem": "154379", "smiles": "CC(C#N)C1CCC(C2=CC=CC=C12)C#N", "inchikey": "FDTQTOKRWQJRAC-UHFFFAOYSA-N", "seeAlso": "compound:154379", "inScheme": "conceptscheme:chemische_stof", "notation": "4CN1234T4HaC", "prefLabel": "4-cyaan-1,2,3,4-tetrahydro-alfamethyl-1-naftaleenacetonitril" }, { "id": "concept:FDZZZRQASAIRJF-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10309-95-2", "55172-50-4", "569-64-2" ], "formula": "C23H25ClN2", "inchi": "InChI=1S/C23H25N2.ClH/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4;/h5-17H,1-4H3;1H/q+1;/p-1", "iupacName": "[4-[(4-dimethylaminophenyl)-phenylmethylidene]-1-cyclohexa-2,5-dienylidene]-dimethylazanium chloride", "pubchem": "11294", "smiles": "CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3.[Cl-]", "inchikey": "FDZZZRQASAIRJF-UHFFFAOYSA-M", "seeAlso": "compound:11294", "altLabel": "c.i. basic green 4", "inScheme": "conceptscheme:chemische_stof", "notation": "cibgn4", "prefLabel": "C.I. Basic Green 4" }, { "id": "concept:FEPBITJSIHRMRT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "28469-73-0", "98-67-9" ], "formula": "C6H6O4S", "inchi": "InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)", "iupacName": "4-Hydroxybenzenesulfonic acid", "pubchem": "4765", "smiles": "C1=CC(=CC=C1O)S(=O)(=O)O", "inchikey": "FEPBITJSIHRMRT-UHFFFAOYSA-N", "seeAlso": "compound:4765", "inScheme": "conceptscheme:chemische_stof", "notation": "pFolsfzr", "prefLabel": "p-fenolsulfonzuur" }, { "id": "concept:FERIUCNNQQJTOY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "107-92-6", "formula": "C4H8O2", "inchi": "InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)", "iupacName": "butanoic acid", "pubchem": "264", "smiles": "CCCC(=O)O", "inchikey": "FERIUCNNQQJTOY-UHFFFAOYSA-N", "seeAlso": "compound:264", "inScheme": "conceptscheme:chemische_stof", "notation": "botzr", "prefLabel": "boterzuur" }, { "id": "concept:FEVBMCJUKWWWBT-BNIOFCGNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "154037-70-4", "formula": "C52H71N7O12", "inchi": "InChI=1S/C52H71N7O12/c1-29(2)25-40-50(66)58-44(52(69)70)33(6)46(62)56-41(27-36-17-13-11-14-18-36)49(65)54-38(22-21-30(3)26-31(4)42(71-10)28-37-19-15-12-16-20-37)32(5)45(61)55-39(51(67)68)23-24-43(60)59(9)35(8)48(64)53-34(7)47(63)57-40/h11-22,26,29,31-34,38-42,44H,8,23-25,27-28H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)(H,67,68)(H,69,70)/b22-21+,30-26+", "iupacName": "18-[(1E,3E)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-15-(phenylmethyl)-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid", "pubchem": "6442256", "smiles": 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"wise:CAS_6339-19-1", "concept:FEWPCPCEGBPTAL-UHFFFAOYSA-N" ], "notation": "desFyClidzn", "prefLabel": "desfenylchloridazon", "semanticRelation": [ "wise:CAS_6339-19-1", "concept:FEWPCPCEGBPTAL-UHFFFAOYSA-N" ] }, { "id": "concept:FFCCBBNQPIMUJI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "153703-73-2", "69969-22-8", "81405-85-8" ], "formula": "C16H20N2O3", "inchi": "InChI=1S/C16H20N2O3/c1-9(2)16(4)15(20)17-13(18-16)12-8-10(3)6-7-11(12)14(19)21-5/h6-9H,1-5H3,(H,17,18,20)", "iupacName": "methyl 4-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoate", "pubchem": "54744", "smiles": "CC1=CC(=C(C=C1)C(=O)OC)C2=NC(C(=O)N2)(C)C(C)C", "inchikey": "FFCCBBNQPIMUJI-UHFFFAOYSA-N", "seeAlso": "compound:54744", "inScheme": "conceptscheme:chemische_stof", "notation": "imzmtbzC1y", "prefLabel": "imazamethabenz-methyl" }, { "id": "concept:FFGPTBGBLSHEPO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "298-46-4", "formula": "C15H12N2O", "inchi": "InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)", "iupacName": "benzo[b][1]benzazepine-11-carboxamide", "pubchem": "2554", "smiles": "C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N", "inchikey": "FFGPTBGBLSHEPO-UHFFFAOYSA-N", "seeAlso": "compound:2554", "closeMatch": [ "wise:CAS_298-46-4", "concept:FFGPTBGBLSHEPO-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_298-46-4", "concept:FFGPTBGBLSHEPO-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_298-46-4", "concept:FFGPTBGBLSHEPO-UHFFFAOYSA-N" ], "notation": "carbmzpne", "prefLabel": "carbamazepine", "semanticRelation": [ "wise:CAS_298-46-4", "concept:FFGPTBGBLSHEPO-UHFFFAOYSA-N" ] }, { "id": "concept:FFINMCNLQNTKLU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "606-17-7", "formula": "C20H14I6N2O6", 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"dbo:Drug" ], "casNumber": [ "100215-29-0", "696-23-1", "88054-22-2" ], "formula": "C4H5N3O2", "inchi": "InChI=1S/C4H5N3O2/c1-3-5-2-4(6-3)7(8)9/h2H,1H3,(H,5,6)", "iupacName": "2-methyl-4-nitro-3H-imidazole", "pubchem": "12760", "smiles": "CC1=NC=C(N1)[N+](=O)[O-]", "inchikey": "FFYTTYVSDVWNMY-UHFFFAOYSA-N", "seeAlso": "compound:12760", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1y5NO2imdz", "prefLabel": "2-methyl-5-nitroimidazool" }, { "id": "concept:FGIWFCGDPUIBEZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "38260-54-7", "formula": "C10H17N2O4PS", "inchi": "InChI=1S/C10H17N2O4PS/c1-5-8-11-9(15-6-2)7-10(12-8)16-17(18,13-3)14-4/h7H,5-6H2,1-4H3", "iupacName": "(6-ethoxy-2-ethylpyrimidin-4-yl)oxy-dimethoxy-sulfanylidenephosphorane", "pubchem": "37995", "smiles": "CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC", "inchikey": "FGIWFCGDPUIBEZ-UHFFFAOYSA-N", "seeAlso": "compound:37995", "inScheme": 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"prefLabel": "tricosaan" }, { "id": "concept:FIKAKWIAUPDISJ-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "136338-65-3", "1910-42-5", "205105-68-6", "247050-57-3", "3765-78-4", "57593-74-5", "65982-50-5" ], "formula": "C12H14Cl2N2", "inchi": "InChI=1S/C12H14N2.2ClH/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;;/h3-10H,1-2H3;2*1H/q+2;;/p-2", "iupacName": "1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium dichloride", "pubchem": "15938", "smiles": "C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C.[Cl-].[Cl-]", "inchikey": "FIKAKWIAUPDISJ-UHFFFAOYSA-L", "seeAlso": "compound:15938", "inScheme": "conceptscheme:chemische_stof", "notation": "pqtDCl", "prefLabel": "paraquat-dichloride" }, { "id": "concept:FINOAUDUYKVGDS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "88-41-5", "formula": "C12H22O2", "inchi": "InChI=1S/C12H22O2/c1-9(13)14-11-8-6-5-7-10(11)12(2,3)4/h10-11H,5-8H2,1-4H3", "iupacName": "(2-tert-butylcyclohexyl) acetate", "pubchem": "62334", "smiles": "CC(=O)OC1CCCCC1C(C)(C)C", "inchikey": "FINOAUDUYKVGDS-UHFFFAOYSA-N", "seeAlso": "compound:62334", "inScheme": "conceptscheme:chemische_stof", "notation": "verdx", "prefLabel": "verdox" }, { "id": "concept:FIPWRIJSWJWJAI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12750-92-4", "51-03-6", "63993-73-7" ], "formula": "C19H30O5", "inchi": "InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3", "iupacName": "5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole", "pubchem": "5794", "smiles": "CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2", "inchikey": "FIPWRIJSWJWJAI-UHFFFAOYSA-N", "seeAlso": "compound:5794", "inScheme": "conceptscheme:chemische_stof", "notation": "piprnbO", "prefLabel": "piperonyl-butoxide" }, { "id": "concept:FIQMHBFVRAXMOP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "47027-44-1", "791-28-6" ], "formula": "C18H15OP", "inchi": "InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H", "iupacName": "['hydroxy-tri(phenyl)phosphanium', 'di(phenyl)phosphorylbenzene']", "pubchem": "13097", "smiles": "C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3", "inchikey": "FIQMHBFVRAXMOP-UHFFFAOYSA-N", "seeAlso": "compound:13097", "inScheme": "conceptscheme:chemische_stof", "notation": "TPPO", "prefLabel": "trifenylfosfineoxide" }, { "id": "concept:FITIWKDOCAUBQD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "34643-46-4", "64772-54-9" ], "formula": "C11H15Cl2O2PS2", "inchi": "InChI=1S/C11H15Cl2O2PS2/c1-3-7-18-16(17,14-4-2)15-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3", "iupacName": "(2,4-dichlorophenoxy)-ethoxy-propylsulfanyl-sulfanylidenephosphorane", "pubchem": "36870", "smiles": "CCCSP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl", "inchikey": "FITIWKDOCAUBQD-UHFFFAOYSA-N", "seeAlso": "compound:36870", "inScheme": "conceptscheme:chemische_stof", "notation": "protofs", "prefLabel": "prothiofos" }, { "id": "concept:FITZJYAVATZPMJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "581-75-9", "formula": "C10H8O6S2", "inchi": "InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h1-6H,(H,11,12,13)(H,14,15,16)", "iupacName": "Naphthalene-2,6-disulfonic acid", "pubchem": "11390", "smiles": "C1=CC2=C(C=CC(=C2)S(=O)(=O)O)C=C1S(=O)(=O)O", "inchikey": "FITZJYAVATZPMJ-UHFFFAOYSA-N", "seeAlso": "compound:11390", "inScheme": "conceptscheme:chemische_stof", "notation": "Naf26Dsfzr", "prefLabel": "naftaleen-2,6-disulfonzuur" }, { "id": "concept:FJBFPHVGVWTDIP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "4371-77-1", "74-95-3" ], "formula": "CH2Br2", "inchi": "InChI=1S/CH2Br2/c2-1-3/h1H2", "iupacName": "Dibromomethane", "pubchem": "3024", "smiles": "C(Br)Br", "inchikey": "FJBFPHVGVWTDIP-UHFFFAOYSA-N", "seeAlso": "compound:3024", "closeMatch": [ "wise:CAS_74-95-3", "concept:FJBFPHVGVWTDIP-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_74-95-3", "concept:FJBFPHVGVWTDIP-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_74-95-3", "concept:FJBFPHVGVWTDIP-UHFFFAOYSA-N" ], "notation": "DBrC1a", "prefLabel": "dibroommethaan", "semanticRelation": [ "wise:CAS_74-95-3", "concept:FJBFPHVGVWTDIP-UHFFFAOYSA-N" ] }, { "id": "concept:FJDPATXIBIBRIM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "39515-40-7", "formula": "C24H25NO3", "inchi": "InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3", "iupacName": "[cyano-[3-(phenoxy)phenyl]methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate", "pubchem": "38283", "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "inchikey": "FJDPATXIBIBRIM-UHFFFAOYSA-N", "seeAlso": "compound:38283", "inScheme": "conceptscheme:chemische_stof", "notation": "cyfntn", "prefLabel": "cyfenothrin" }, { "id": "concept:FKLFBQCQQYDUAM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "74738-17-3", "formula": "C11H6Cl2N2", "inchi": "InChI=1S/C11H6Cl2N2/c12-10-3-1-2-8(11(10)13)9-6-15-5-7(9)4-14/h1-3,5-6,15H", "iupacName": "4-(2,3-dichlorophenyl)-1H-pyrrole-3-carbonitrile", "pubchem": "91724", "smiles": "C1=CC(=C(C(=C1)Cl)Cl)C2=CNC=C2C#N", "inchikey": "FKLFBQCQQYDUAM-UHFFFAOYSA-N", "seeAlso": "compound:91724", "inScheme": "conceptscheme:chemische_stof", "notation": "fenpcnl", "prefLabel": "fenpiclonil" }, { "id": "concept:FKLQIONHGSFYJY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "174514-07-9", "formula": "C15H12BrClF4N2O2", "inchi": "InChI=1S/C15H12BrClF4N2O2/c1-6(2)25-14(24)7-4-8(10(18)5-9(7)17)12-11(16)13(15(19,20)21)23(3)22-12/h4-6H,1-3H3", "iupacName": "propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate", "pubchem": "3083545", "smiles": "CC(C)OC(=O)C1=C(C=C(C(=C1)C2=NN(C(=C2Br)C(F)(F)F)C)F)Cl", "inchikey": "FKLQIONHGSFYJY-UHFFFAOYSA-N", "seeAlso": "compound:3083545", "inScheme": "conceptscheme:chemische_stof", "notation": "fluazlt", "prefLabel": "fluazolaat" }, { "id": "concept:FKNQFGJONOIPTF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "17341-25-2", "7440-23-5" ], "formula": "Na+", "inchi": "InChI=1S/Na/q+1", "iupacName": "sodium(+1) cation", "pubchem": "923", "smiles": "[Na+]", "inchikey": "FKNQFGJONOIPTF-UHFFFAOYSA-N", "seeAlso": "compound:923", "altLabel": "natrium, eenwaardig", "closeMatch": [ "wise:CAS_7440-23-5", "concept:FKNQFGJONOIPTF-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_7440-23-5", "concept:FKNQFGJONOIPTF-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_7440-23-5", "concept:FKNQFGJONOIPTF-UHFFFAOYSA-N" ], "notation": "Na", "prefLabel": "natrium", "semanticRelation": [ "wise:CAS_7440-23-5", "concept:FKNQFGJONOIPTF-UHFFFAOYSA-N" ] }, { "id": "concept:FLASNYPZGWUPSU-SICDJOISSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "57285-05-9", "9012-76-4" ], "formula": "C56H103N9O39", "inchi": "InChI=1S/C56H103N9O39/c1-87-56(86)65-28-38(84)46(19(10-74)96-55(28)104-45-18(9-73)95-49(27(64)37(45)83)97-39-12(3-67)88-47(85)20(57)31(39)77)103-54-26(63)36(82)44(17(8-72)94-54)102-53-25(62)35(81)43(16(7-71)93-53)101-52-24(61)34(80)42(15(6-70)92-52)100-51-23(60)33(79)41(14(5-69)91-51)99-50-22(59)32(78)40(13(4-68)90-50)98-48-21(58)30(76)29(75)11(2-66)89-48/h11-55,66-85H,2-10,57-64H2,1H3,(H,65,86)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48+,49+,50+,51+,52+,53+,54+,55+/m1/s1", "iupacName": "methyl N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate", "pubchem": "71853", "smiles": "COC(=O)NC1C(C(C(OC1OC2C(OC(C(C2O)N)OC3C(OC(C(C3O)N)O)CO)CO)CO)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)O)N)O)N)O)N)O)N)O)N)O)N)O", "inchikey": "FLASNYPZGWUPSU-SICDJOISSA-N", "seeAlso": "compound:71853", "inScheme": "conceptscheme:chemische_stof", "notation": "chitsn", "prefLabel": "chitosan" }, { "id": "concept:FLKPEMZONWLCSK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "68988-18-1", "84-66-2" ], "formula": "C12H14O4", "inchi": "InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3", "iupacName": "diethyl benzene-1,2-dicarboxylate", "pubchem": "6781", "smiles": "CCOC(=O)C1=CC=CC=C1C(=O)OCC", "inchikey": "FLKPEMZONWLCSK-UHFFFAOYSA-N", "seeAlso": "compound:6781", "closeMatch": [ "wise:CAS_84-66-2", "concept:FLKPEMZONWLCSK-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_84-66-2", "concept:FLKPEMZONWLCSK-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_84-66-2", "concept:FLKPEMZONWLCSK-UHFFFAOYSA-N" ], "notation": "DC2yFt", "prefLabel": "diethylftalaat", "semanticRelation": [ "wise:CAS_84-66-2", "concept:FLKPEMZONWLCSK-UHFFFAOYSA-N" ] }, { "id": "concept:FLTJDUOFAQWHDF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "29222-48-8", "590-73-8" ], "formula": "C8H18", "inchi": "InChI=1S/C8H18/c1-5-6-7-8(2,3)4/h5-7H2,1-4H3", "iupacName": "2,2-DIMETHYLHEXANE", "pubchem": "11551", "smiles": "CCCCC(C)(C)C", "inchikey": "FLTJDUOFAQWHDF-UHFFFAOYSA-N", "seeAlso": "compound:11551", "inScheme": "conceptscheme:chemische_stof", "notation": "22DC1yC6a", "prefLabel": "2,2-dimethylhexaan" }, { "id": "concept:FMJSMJQBSVNSBF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "149984-83-8", "6197-30-4", "80135-31-5" ], "formula": "C24H27NO2", "inchi": "InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3", "iupacName": "2-ethylhexyl 2-cyano-3,3-di(phenyl)prop-2-enoate", "pubchem": "22571", "smiles": "CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N", "inchikey": "FMJSMJQBSVNSBF-UHFFFAOYSA-N", "seeAlso": "compound:22571", "inScheme": "conceptscheme:chemische_stof", "notation": "octclne", "prefLabel": "octocrilene" }, { "id": "concept:FMMWHPNWAFZXNH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "34505-58-3", "42299-33-2", "50-32-8", "6699-27-0", "819804-28-9" ], "formula": "C20H12", "inchi": "InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H", "iupacName": "Benzo[a]pyrene", "pubchem": "2336", "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3", "inchikey": "FMMWHPNWAFZXNH-UHFFFAOYSA-N", "comment": [ "VLAR II bijl. 4.4.2", "VLAR II (D2) 'benzo(a)pyreen'", "VLAR II bijl. 2.5.8.1.'B(a)P'", "VLAR III (D3, diverse art)" ], "seeAlso": "compound:2336", "altLabel": "benzo(a)pyreen", "closeMatch": [ "wise:CAS_50-32-8", "concept:FMMWHPNWAFZXNH-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_50-32-8", "concept:FMMWHPNWAFZXNH-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_50-32-8", "concept:FMMWHPNWAFZXNH-UHFFFAOYSA-N" ], "notation": "BaP", "prefLabel": "benzo(a)pyreen (b)", "semanticRelation": [ "wise:CAS_50-32-8", "concept:FMMWHPNWAFZXNH-UHFFFAOYSA-N" ] }, { "id": "concept:FMWLUWPQPKEARP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "75-27-4", "formula": "CHBrCl2", "inchi": "InChI=1S/CHBrCl2/c2-1(3)4/h1H", "iupacName": "bromo-dichloromethane", "pubchem": "6359", "smiles": "C(Cl)(Cl)Br", "inchikey": "FMWLUWPQPKEARP-UHFFFAOYSA-N", "seeAlso": "compound:6359", "altLabel": "broomdichloormethaan", "closeMatch": [ "wise:CAS_75-27-4", "concept:FMWLUWPQPKEARP-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_75-27-4", "concept:FMWLUWPQPKEARP-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_75-27-4", "concept:FMWLUWPQPKEARP-UHFFFAOYSA-N" ], "notation": "DClBrC1a", "prefLabel": "dichloorbroommethaan", "semanticRelation": [ "wise:CAS_75-27-4", "concept:FMWLUWPQPKEARP-UHFFFAOYSA-N" ] }, { "id": "concept:FMZXNVLFJHCSAF-DNVCBOLYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "5575-21-3", "formula": "C20H18N4O5S2", "inchi": "InChI=1S/C20H18N4O5S2/c21-17(26)11-3-5-23(6-4-11)9-12-10-31-19-15(18(27)24(19)16(12)20(28)29)22-14(25)8-13-2-1-7-30-13/h1-7,15,19H,8-10H2,(H3-,21,22,25,26,28,29)/t15-,19-/m1/s1", "iupacName": "(6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate", "pubchem": "21743", "smiles": "C1C(=C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CS3)C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N", "inchikey": "FMZXNVLFJHCSAF-DNVCBOLYSA-N", "seeAlso": "compound:21743", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "cefalonium" }, { "id": "concept:FNAZRRHPUDJQCJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "629-94-7", "formula": "C21H44", "inchi": "InChI=1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3", "iupacName": "Henicosane", "pubchem": "12403", "smiles": "CCCCCCCCCCCCCCCCCCCCC", "inchikey": "FNAZRRHPUDJQCJ-UHFFFAOYSA-N", "seeAlso": "compound:12403", "inScheme": "conceptscheme:chemische_stof", "notation": "C21a", "prefLabel": "heneicosaan" }, { "id": "concept:FNCMBMZOZQAWJA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2635-10-1", "formula": "C11H15NO3S", "inchi": "InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13)", "iupacName": "(3,5-dimethyl-4-methylsulfinylphenyl) N-methylcarbamate", "pubchem": "17521", "smiles": "CC1=CC(=CC(=C1S(=O)C)C)OC(=O)NC", "inchikey": "FNCMBMZOZQAWJA-UHFFFAOYSA-N", "seeAlso": "compound:17521", "inScheme": "conceptscheme:chemische_stof", "notation": "metocbSO", "prefLabel": "methiocarbsulfoxide" }, { "id": "concept:FNPXMHRZILFCKX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "73771-04-7", "formula": "C27H36O8", "inchi": "InChI=1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3", "iupacName": "[2-(17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate", "pubchem": "52421", "smiles": "CCC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)OC(=O)OCC", "inchikey": "FNPXMHRZILFCKX-UHFFFAOYSA-N", "seeAlso": "compound:52421", "inScheme": "conceptscheme:chemische_stof", "notation": "predncbt", "prefLabel": "prednicarbaat" }, { "id": "concept:FOANIXZHAMJWOI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "18181-80-1", "39394-17-7" ], "formula": "C17H16Br2O3", "inchi": "InChI=1S/C17H16Br2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3", "iupacName": "propan-2-yl 2,2-bis(4-bromophenyl)-2-hydroxyacetate", "pubchem": "28936", "smiles": "CC(C)OC(=O)C(C1=CC=C(C=C1)Br)(C2=CC=C(C=C2)Br)O", "inchikey": "FOANIXZHAMJWOI-UHFFFAOYSA-N", "seeAlso": "compound:28936", "inScheme": "conceptscheme:chemische_stof", "notation": "Brpplt", "prefLabel": "broompropylaat" }, { "id": "concept:FOCAUTSVDIKZOP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "79-11-8", "formula": "C2H3ClO2", "inchi": "InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)", "iupacName": "2-chloroacetic acid", "pubchem": "300", "smiles": "C(C(=O)O)Cl", "inchikey": "FOCAUTSVDIKZOP-UHFFFAOYSA-N", "seeAlso": "compound:300", "closeMatch": [ "wise:CAS_79-11-8", "concept:FOCAUTSVDIKZOP-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_79-11-8", "concept:FOCAUTSVDIKZOP-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_79-11-8", "concept:FOCAUTSVDIKZOP-UHFFFAOYSA-N" ], "notation": "ClHAc", "prefLabel": "chloorazijnzuur", "semanticRelation": [ "wise:CAS_79-11-8", "concept:FOCAUTSVDIKZOP-UHFFFAOYSA-N" ] }, { "id": "concept:FOHHWGVAOVDVLP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "635-22-3", "formula": "C6H5ClN2O2", "inchi": "InChI=1S/C6H5ClN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2", "iupacName": "4-Chloro-3-nitroaniline", "pubchem": "12477", "smiles": "C1=CC(=C(C=C1N)[N+](=O)[O-])Cl", "inchikey": "FOHHWGVAOVDVLP-UHFFFAOYSA-N", "seeAlso": "compound:12477", "inScheme": "conceptscheme:chemische_stof", "notation": "4Cl3NO2An", "prefLabel": "4-chloor-3-nitroaniline" }, { "id": "concept:FOIBFBMSLDGNHL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3268-87-9", "formula": "C12Cl8O2", "inchi": "InChI=1S/C12Cl8O2/c13-1-2(14)6(18)10-9(5(1)17)21-11-7(19)3(15)4(16)8(20)12(11)22-10", "iupacName": "1,2,3,4,6,7,8,9-octachlorooxanthrene", "pubchem": "18636", "smiles": "C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "inchikey": "FOIBFBMSLDGNHL-UHFFFAOYSA-N", "comment": [ "VLAR II+ bijlagen", "VLAR III (D3, diverse art) 'dioxinen en furanen'" ], "seeAlso": "compound:18636", "altLabel": [ "octachloordibenzo-para-dioxine", "octachloordibenzodioxine (ocdd)", "octachloordibenzodioxine" ], "closeMatch": [ "wise:CAS_3268-87-9", "concept:FOIBFBMSLDGNHL-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_3268-87-9", "concept:FOIBFBMSLDGNHL-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_3268-87-9", "concept:FOIBFBMSLDGNHL-UHFFFAOYSA-N" ], "notation": "PCDD75", "prefLabel": "1,2,3,4,6,7,8,9-octachloordibenzo-p-dioxine", "semanticRelation": [ "wise:CAS_3268-87-9", "concept:FOIBFBMSLDGNHL-UHFFFAOYSA-N" ] }, { "id": "concept:FOLPKOWCPVGUCA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1321-21-7", "13429-07-7" ], "formula": "C7H16O3", "inchi": "InChI=1S/C7H16O3/c1-6(8)4-10-5-7(2)9-3/h6-8H,4-5H2,1-3H3", "iupacName": "1-(2-Methoxypropoxy)propan-2-ol", "pubchem": "25982", "smiles": "CC(COCC(C)OC)O", "inchikey": "FOLPKOWCPVGUCA-UHFFFAOYSA-N", "seeAlso": "compound:25982", "inScheme": "conceptscheme:chemische_stof", "notation": "12C1oxC3ox2C", "prefLabel": "1-(2-methoxypropoxy)-2-propanol" }, { "id": "concept:FOUWCSDKDDHKQP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "103361-09-7", "141490-50-8" ], "formula": "C19H15FN2O4", "inchi": "InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2", "iupacName": "2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione", "pubchem": "92425", "smiles": "C#CCN1C(=O)COC2=CC(=C(C=C21)N3C(=O)C4=C(C3=O)CCCC4)F", "inchikey": "FOUWCSDKDDHKQP-UHFFFAOYSA-N", "seeAlso": "compound:92425", "inScheme": "conceptscheme:chemische_stof", "notation": "flumoxzn", "prefLabel": "flumioxazin" }, { "id": "concept:FOXFZRUHNHCZPX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "21087-64-9", "formula": "C8H14N4OS", "inchi": "InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3", "iupacName": "4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one", "pubchem": "30479", "smiles": "CC(C)(C)C1=NN=C(N(C1=O)N)SC", "inchikey": "FOXFZRUHNHCZPX-UHFFFAOYSA-N", "seeAlso": "compound:30479", "closeMatch": [ "wise:CAS_21087-64-9", "concept:FOXFZRUHNHCZPX-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_21087-64-9", "concept:FOXFZRUHNHCZPX-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_21087-64-9", "concept:FOXFZRUHNHCZPX-UHFFFAOYSA-N" ], "notation": "metbzn", "prefLabel": "metribuzin", "semanticRelation": [ "wise:CAS_21087-64-9", "concept:FOXFZRUHNHCZPX-UHFFFAOYSA-N" ] }, { "id": "concept:FOYHNROGBXVLLX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "579-66-8", "71477-82-2" ], "formula": "C10H15N", "inchi": "InChI=1S/C10H15N/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4,11H2,1-2H3", "iupacName": "2,6-Diethylaniline", "pubchem": "11369", "smiles": "CCC1=C(C(=CC=C1)CC)N", "inchikey": "FOYHNROGBXVLLX-UHFFFAOYSA-N", "seeAlso": "compound:11369", "inScheme": "conceptscheme:chemische_stof", "notation": "26DC2yAn", "prefLabel": "2,6-diethylaniline" }, { "id": "concept:FPCCDPXRNNVUOM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "107-74-4", "formula": "C10H22O2", "inchi": "InChI=1S/C10H22O2/c1-9(6-8-11)5-4-7-10(2,3)12/h9,11-12H,4-8H2,1-3H3", "iupacName": "3,7-Dimethyloctane-1,7-diol", "pubchem": "249494", "smiles": "CC(CCCC(C)(C)O)CCO", "inchikey": "FPCCDPXRNNVUOM-UHFFFAOYSA-N", "seeAlso": "compound:249494", "inScheme": "conceptscheme:chemische_stof", "notation": "37DC1y17C8aD", "prefLabel": "3,7-dimethyl-1,7-octaandiol" }, { "id": "concept:FPWNLURCHDRMHC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2051-62-9", "formula": "C12H9Cl", "inchi": "InChI=1S/C12H9Cl/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H", "iupacName": "1-chloro-4-phenylbenzene", "pubchem": "16323", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)Cl", "inchikey": "FPWNLURCHDRMHC-UHFFFAOYSA-N", "seeAlso": "compound:16323", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB3", "prefLabel": "4-chloorbifenyl" }, { "id": "concept:FPYJFEHAWHCUMM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "108-31-6", "184288-31-1", "224641-13-8", "224641-15-0", "224641-16-1", "24937-72-2" ], "formula": "C4H2O3", "inchi": "InChI=1S/C4H2O3/c5-3-1-2-4(6)7-3/h1-2H", "iupacName": "furan-2,5-dione", "pubchem": "7923", "smiles": "C1=CC(=O)OC1=O", "inchikey": "FPYJFEHAWHCUMM-UHFFFAOYSA-N", "seeAlso": "compound:7923", "inScheme": "conceptscheme:chemische_stof", "notation": "25furDon", "prefLabel": "2,5-furaandion" }, { "id": "concept:FQDIANVAWVHZIR-OWOJBTEDSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "110-57-6", "764-41-0" ], "formula": "C4H6Cl2", "inchi": "InChI=1S/C4H6Cl2/c5-3-1-2-4-6/h1-2H,3-4H2/b2-1+", "iupacName": "['1,4-Dichlorobut-2-ene', '(E)-1,4-dichlorobut-2-ene']", "pubchem": "642197", "smiles": "C(C=CCCl)Cl", "inchikey": "FQDIANVAWVHZIR-OWOJBTEDSA-N", "seeAlso": "compound:642197", "altLabel": "1,4-dichloor-2-buteen", "inScheme": "conceptscheme:chemische_stof", "notation": [ "14DCl2C4e", "t14DCl2C4e" ], "prefLabel": "trans-1,4-dichloor-2-buteen" }, { "id": "concept:FQKUGOMFVDPBIZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "85509-19-9", "96827-34-8" ], "formula": "C16H15F2N3Si", "inchi": "InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3", "iupacName": "bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane", "pubchem": "73675", "smiles": "C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F", "inchikey": "FQKUGOMFVDPBIZ-UHFFFAOYSA-N", "seeAlso": "compound:73675", "inScheme": "conceptscheme:chemische_stof", "notation": "fluslzl", "prefLabel": "flusilazool" }, { "id": "concept:FRCCEHPWNOQAEU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "23720-59-4", "37229-06-4", "76-44-8" ], "formula": "C10H5Cl7", "inchi": "InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H", "iupacName": "1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene", "pubchem": "3589", "smiles": "C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "FRCCEHPWNOQAEU-UHFFFAOYSA-N", "seeAlso": "compound:3589", "closeMatch": [ "wise:CAS_76-44-8", "concept:FRCCEHPWNOQAEU-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_76-44-8", "concept:FRCCEHPWNOQAEU-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_76-44-8", "concept:FRCCEHPWNOQAEU-UHFFFAOYSA-N" ], "notation": "HpCl", "prefLabel": "heptachloor", "semanticRelation": [ "wise:CAS_76-44-8", "concept:FRCCEHPWNOQAEU-UHFFFAOYSA-N" ] }, { "id": "concept:FRCHKSNAZZFGCA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1717-00-6", "formula": "C2H3Cl2F", "inchi": "InChI=1S/C2H3Cl2F/c1-2(3,4)5/h1H3", "iupacName": "1,1-DICHLORO-1-FLUOROETHANE", "pubchem": "15586", "smiles": "CC(F)(Cl)Cl", "inchikey": "FRCHKSNAZZFGCA-UHFFFAOYSA-N", "seeAlso": "compound:15586", "inScheme": "conceptscheme:chemische_stof", "notation": "HCFK141b", "prefLabel": "1,1-dichloor-1-fluorethaan" }, { "id": "concept:FRIJWEQBTIZQMD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "205-12-9", "30777-20-9", "61089-87-0" ], "formula": "C17H12", "inchi": "InChI=1S/C17H12/c1-3-7-15-12(5-1)9-10-14-11-13-6-2-4-8-16(13)17(14)15/h1-10H,11H2", "iupacName": "7H-Benzo[c]fluorene", "pubchem": "9150", "smiles": "C1C2=C(C3=CC=CC=C31)C4=CC=CC=C4C=C2", "inchikey": "FRIJWEQBTIZQMD-UHFFFAOYSA-N", "seeAlso": "compound:9150", "inScheme": "conceptscheme:chemische_stof", "notation": "BcFle", "prefLabel": "benzo(c)fluoreen" }, { "id": "concept:FRNOGLGSGLTDKL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "110424-80-1", "29687-68-1", "69527-01-1", "7440-30-4" ], "formula": "Tm", "inchi": "InChI=1S/Tm", "iupacName": "THULIUM", "pubchem": "23961", "smiles": "[Tm]", "inchikey": "FRNOGLGSGLTDKL-UHFFFAOYSA-N", "seeAlso": "compound:23961", "inScheme": "conceptscheme:chemische_stof", "notation": "Tm", "prefLabel": "thulium" }, { "id": "concept:FROBCXTULYFHEJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "111479-05-1", "formula": "C22H22ClN3O5", "inchi": "InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3", "iupacName": "2-(propan-2-ylideneamino)oxyethyl 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate", "pubchem": "86122", "smiles": "CC(C(=O)OCCON=C(C)C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl", "inchikey": "FROBCXTULYFHEJ-UHFFFAOYSA-N", "seeAlso": "compound:86122", "inScheme": "conceptscheme:chemische_stof", "notation": "propqzfp", "prefLabel": "propaquizafop" }, { "id": "concept:FRPZMMHWLSIFAZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "112-38-9", "1333-28-4" ], "formula": "C11H20O2", "inchi": "InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)", "iupacName": "Undec-10-enoic acid", "pubchem": "5634", "smiles": "C=CCCCCCCCCC(=O)O", "inchikey": "FRPZMMHWLSIFAZ-UHFFFAOYSA-N", "seeAlso": "compound:5634", "inScheme": "conceptscheme:chemische_stof", "notation": "C11ezr", "prefLabel": "undeceenzuur" }, { "id": "concept:FRQMUZJSZHZSGN-HBNHAYAOSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "520-85-4", "formula": "C22H32O3", "inchi": "InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1", "iupacName": "(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one", "pubchem": "10631", "smiles": "CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C", "inchikey": "FRQMUZJSZHZSGN-HBNHAYAOSA-N", "seeAlso": "compound:10631", "inScheme": "conceptscheme:chemische_stof", "notation": "medxprgtrn", "prefLabel": "medroxyprogesteron" }, { "id": "concept:FSAVDKDHPDSCTO-WQLSENKSSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "135373-33-0", "18708-87-7" ], "formula": "C12H14Cl3O4P", "inchi": "InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3/b12-8-", "iupacName": "['[2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate', '[(Z)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate']", "pubchem": "5377784", "smiles": "CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl", "inchikey": "FSAVDKDHPDSCTO-WQLSENKSSA-N", "seeAlso": "compound:5377784", "altLabel": "Alfa-chloorfenvinfos", "closeMatch": [ "wise:CAS_18708-87-7", "concept:FSAVDKDHPDSCTO-WQLSENKSSA-N" ], "exactMatch": [ "wise:CAS_18708-87-7", "concept:FSAVDKDHPDSCTO-WQLSENKSSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_18708-87-7", "concept:FSAVDKDHPDSCTO-WQLSENKSSA-N" ], "notation": "aClfvfs", "prefLabel": "cis-chloorfenvinfos", "semanticRelation": [ "wise:CAS_18708-87-7", "concept:FSAVDKDHPDSCTO-WQLSENKSSA-N" ] }, { "id": "concept:FSAVDKDHPDSCTO-XYOKQWHBSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "18708-86-6", "formula": "C12H14Cl3O4P", "inchi": "InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3/b12-8+", "iupacName": "[(E)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate", "pubchem": "5377791", "smiles": "CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl", "inchikey": "FSAVDKDHPDSCTO-XYOKQWHBSA-N", "seeAlso": "compound:5377791", "altLabel": "beta-chloorfenvinfos", "closeMatch": [ "wise:CAS_18708-86-6", "concept:FSAVDKDHPDSCTO-XYOKQWHBSA-N" ], "exactMatch": [ "wise:CAS_18708-86-6", "concept:FSAVDKDHPDSCTO-XYOKQWHBSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_18708-86-6", "concept:FSAVDKDHPDSCTO-XYOKQWHBSA-N" ], "notation": "bClfvfs", "prefLabel": "trans-chloorfenvinfos", "semanticRelation": [ "wise:CAS_18708-86-6", "concept:FSAVDKDHPDSCTO-XYOKQWHBSA-N" ] }, { "id": "concept:FSCWZHGZWWDELK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "50471-44-8", "formula": "C12H9Cl2NO3", "inchi": "InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3", "iupacName": "3-(3,5-dichlorophenyl)-5-ethenyl-5-methyl-1,3-oxazolidine-2,4-dione", "pubchem": "39676", "smiles": "CC1(C(=O)N(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)C=C", "inchikey": "FSCWZHGZWWDELK-UHFFFAOYSA-N", "seeAlso": "compound:39676", "inScheme": "conceptscheme:chemische_stof", "notation": "vinczln", "prefLabel": "vinclozolin" }, { "id": "concept:FSGNOVKGEXRRHD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "21757-82-4", "formula": "C10H7Cl5O2", "inchi": "InChI=1S/C10H7Cl5O2/c1-5(16)17-9(10(13,14)15)6-2-3-7(11)8(12)4-6/h2-4,9H,1H3", "iupacName": "[2,2,2-trichloro-1-(3,4-dichlorophenyl)ethyl] acetate", "pubchem": "89040", "smiles": "CC(=O)OC(C1=CC(=C(C=C1)Cl)Cl)C(Cl)(Cl)Cl", "inchikey": "FSGNOVKGEXRRHD-UHFFFAOYSA-N", "seeAlso": "compound:89040", "inScheme": "conceptscheme:chemische_stof", "notation": "plifnt", "prefLabel": "plifenaat" }, { "id": "concept:FSGTULQLEVAYRS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "6641-64-1", "formula": "C6H4Cl2N2O2", "inchi": "InChI=1S/C6H4Cl2N2O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,9H2", "iupacName": "4,5-Dichloro-2-nitroaniline", "pubchem": "81149", "smiles": "C1=C(C(=CC(=C1Cl)Cl)[N+](=O)[O-])N", "inchikey": "FSGTULQLEVAYRS-UHFFFAOYSA-N", "seeAlso": "compound:81149", "inScheme": "conceptscheme:chemische_stof", "notation": "45DCl2NO2An", "prefLabel": "4,5-dichloor-2-nitroaniline" }, { "id": "concept:FSPSELPMWGWDRY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "585-74-0", "formula": "C9H10O", "inchi": "InChI=1S/C9H10O/c1-7-4-3-5-9(6-7)8(2)10/h3-6H,1-2H3", "iupacName": "1-(3-methylphenyl)ethanone", "pubchem": "11455", "smiles": "CC1=CC(=CC=C1)C(=O)C", "inchikey": "FSPSELPMWGWDRY-UHFFFAOYSA-N", "seeAlso": "compound:11455", "inScheme": "conceptscheme:chemische_stof", "notation": "3C1yactfnn", "prefLabel": "3-methylacetofenon" }, { "id": "concept:FSPZPQQWDODWAU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "40321-76-4", "formula": "C12H3Cl5O2", "inchi": "InChI=1S/C12H3Cl5O2/c13-4-1-7-8(2-5(4)14)19-12-9(18-7)3-6(15)10(16)11(12)17/h1-3H", "iupacName": "1,2,3,7,8-pentachlorooxanthrene", "pubchem": "38439", "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)Cl", "inchikey": "FSPZPQQWDODWAU-UHFFFAOYSA-N", "comment": [ "VLAR II+ bijlagen", "VLAR III (D3, diverse art) 'dioxinen en furanen'" ], "seeAlso": "compound:38439", "altLabel": [ " 1,2,3,7,8-pentachloordibenzodioxine", "1,2,3,7,8-pentachloordibenzo-p-dioxine", "1,2,3,7,8-pentachloordibenzo-para-dioxine", "1,2,3,7,8-pentachloordibenzodioxine" ], "closeMatch": [ "wise:CAS_40321-76-4", "concept:FSPZPQQWDODWAU-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_40321-76-4", "concept:FSPZPQQWDODWAU-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_40321-76-4", "concept:FSPZPQQWDODWAU-UHFFFAOYSA-N" ], "notation": "PCDD54", "prefLabel": "1,2,3,7,8-pentachloordibenzodioxine (pecdd)", "semanticRelation": [ "wise:CAS_40321-76-4", "concept:FSPZPQQWDODWAU-UHFFFAOYSA-N" ] }, { "id": "concept:FSSPGSAQUIYDCN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1120-71-4", "formula": "C3H6O3S", "inchi": "InChI=1S/C3H6O3S/c4-7(5)3-1-2-6-7/h1-3H2", "iupacName": "oxathiolane 2,2-dioxide", "pubchem": "14264", "smiles": "C1COS(=O)(=O)C1", "inchikey": "FSSPGSAQUIYDCN-UHFFFAOYSA-N", "seeAlso": "compound:14264", "inScheme": "conceptscheme:chemische_stof", "notation": "C3astn", "prefLabel": "propaansulton" }, { "id": "concept:FSVJFNAIGNNGKK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "135526-78-2", "55268-74-1", "57452-31-0" ], "formula": "C19H24N2O2", "inchi": "InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2", "iupacName": "2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[6,1-a]isoquinolin-4-one", "pubchem": "4891", "smiles": "C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2", "inchikey": "FSVJFNAIGNNGKK-UHFFFAOYSA-N", "seeAlso": "compound:4891", "inScheme": "conceptscheme:chemische_stof", "notation": "prazqtl", "prefLabel": "praziquantel" }, { "id": "concept:FTNJWQUOZFUQQJ-NDAWSKJSSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "11141-17-6", "formula": "C35H44O16", "inchi": "InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1", "iupacName": "dimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-12-acetyloxy-4,7-dihydroxy-6-[(1S,2S,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6-methyl-14-[(E)-2-methylbut-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate", "pubchem": "5281303", "smiles": "CC=C(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C(C3O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C", "inchikey": "FTNJWQUOZFUQQJ-NDAWSKJSSA-N", "seeAlso": "compound:5281303", "inScheme": "conceptscheme:chemische_stof", "notation": "azdrtn", "prefLabel": "azadirachtin" }, { "id": "concept:FTOAOBMCPZCFFF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "57-44-3", "formula": "C8H12N2O3", "inchi": "InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)", "iupacName": "5,5-diethyl-1,3-diazinane-2,4,6-trione", "pubchem": "2294", "smiles": "CCC1(C(=O)NC(=O)NC1=O)CC", "inchikey": "FTOAOBMCPZCFFF-UHFFFAOYSA-N", "seeAlso": "compound:2294", "inScheme": "conceptscheme:chemische_stof", "notation": "barbtl", "prefLabel": "barbital" }, { "id": "concept:FTOVXSOBNPWTSH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "205-99-2", "formula": "C20H12", "inchi": "InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H", "iupacName": "pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene", "pubchem": "9153", "smiles": "C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1", "inchikey": "FTOVXSOBNPWTSH-UHFFFAOYSA-N", "comment": "VLAR II (D2)", "seeAlso": "compound:9153", "altLabel": [ "benzo(b)fluorantheen (b)", "benzo(b)fluorantheen" ], "closeMatch": [ "wise:CAS_205-99-2", "concept:FTOVXSOBNPWTSH-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_205-99-2", "concept:FTOVXSOBNPWTSH-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_205-99-2", "concept:FTOVXSOBNPWTSH-UHFFFAOYSA-N" ], "notation": "BbF", "prefLabel": "benzo(b)fluoran-teen", "semanticRelation": [ "wise:CAS_205-99-2", "concept:FTOVXSOBNPWTSH-UHFFFAOYSA-N" ] }, { "id": "concept:FUCYIEXQVQJBKY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "483-76-1", "formula": "C15H24", "inchi": "InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3", "iupacName": "4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene", "pubchem": "10223", "smiles": "CC1=CC2C(CCC(=C2CC1)C)C(C)C", "inchikey": "FUCYIEXQVQJBKY-UHFFFAOYSA-N", "seeAlso": "compound:10223", "inScheme": "conceptscheme:chemische_stof", "notation": "dcadnn", "prefLabel": "(+)-delta-cadineen" }, { "id": "concept:FUNUTBJJKQIVSY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "95-73-8", "formula": "C7H6Cl2", "inchi": "InChI=1S/C7H6Cl2/c1-5-2-3-6(8)4-7(5)9/h2-4H,1H3", "iupacName": "2,4-Dichloro-1-methylbenzene", "pubchem": "7254", "smiles": "CC1=C(C=C(C=C1)Cl)Cl", "inchikey": "FUNUTBJJKQIVSY-UHFFFAOYSA-N", "seeAlso": "compound:7254", "inScheme": "conceptscheme:chemische_stof", "notation": "24DClTol", "prefLabel": "2,4-dichloortolueen" }, { "id": "concept:FUSGACRLAFQQRL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "2151-05-5", "759-73-9" ], "formula": "C3H7N3O2", "inchi": "InChI=1S/C3H7N3O2/c1-2-6(5-8)3(4)7/h2H2,1H3,(H2,4,7)", "iupacName": "1-Ethyl-1-nitrosourea", "pubchem": "12967", "smiles": "CCN(C(=O)N)N=O", "inchikey": "FUSGACRLAFQQRL-UHFFFAOYSA-N", "seeAlso": "compound:12967", "inScheme": "conceptscheme:chemische_stof", "notation": "1C2y1NO2sura", "prefLabel": "1-ethyl-1-nitrosourea" }, { "id": "concept:FUVKFLJWBHVMHX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "30334-69-1", "formula": "C4H2F9NO2S", "inchi": "InChI=1S/C4H2F9NO2S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H2,14,15,16)", "iupacName": "1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide", "pubchem": "10958205", "smiles": "C(C(C(F)(F)S(=O)(=O)N)(F)F)(C(F)(F)F)(F)F", "inchikey": "FUVKFLJWBHVMHX-UHFFFAOYSA-N", "seeAlso": "compound:10958205", "inScheme": "conceptscheme:chemische_stof", "notation": "PFBSA", "prefLabel": "perfluorbutaansulfonamide" }, { "id": "concept:FUZZWVXGSFPDMH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "13476-79-4", "142-62-1", "16571-42-9", "19455-00-6", "51109-46-7", "53896-26-7", "67762-36-1", "68603-84-9", "70248-25-8", "8040-17-3" ], "formula": "C6H12O2", "inchi": "InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)", "iupacName": "Hexanoic acid", "pubchem": "8892", "smiles": "CCCCCC(=O)O", "inchikey": "FUZZWVXGSFPDMH-UHFFFAOYSA-N", "seeAlso": "compound:8892", "inScheme": "conceptscheme:chemische_stof", "notation": "C6azr", "prefLabel": "hexaanzuur" }, { "id": "concept:FVAUCKIRQBBSSJ-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "41927-88-2", "59216-98-7", "61456-04-0", "7681-82-5" ], "formula": "INa", "inchi": "InChI=1S/HI.Na/h1H;/q;+1/p-1", "iupacName": "Sodium Iodide", "pubchem": "5238", "smiles": "[Na+].[I-]", "inchikey": "FVAUCKIRQBBSSJ-UHFFFAOYSA-M", "seeAlso": "compound:5238", "inScheme": "conceptscheme:chemische_stof", "notation": "NaI", "prefLabel": "natriumjodide" }, { "id": "concept:FVFVNNKYKYZTJU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3397-62-4", "formula": "C3H4ClN5", "inchi": "InChI=1S/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(H4,5,6,7,8,9)", "iupacName": "6-Chloro-1,3,5-triazine-2,4-diamine", "pubchem": "18831", "smiles": "C1(=NC(=NC(=N1)Cl)N)N", "inchikey": "FVFVNNKYKYZTJU-UHFFFAOYSA-N", "seeAlso": "compound:18831", "inScheme": "conceptscheme:chemische_stof", "notation": "2Cl46Daotazn", "prefLabel": "2-chloor-4,6-diamino-1,3,5-triazine" }, { "id": "concept:FVUGZKDGWGKCFE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "166090-45-5", "239809-44-0", "54464-57-2" ], "formula": "C16H26O", "inchi": "InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3", "iupacName": "1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone", "pubchem": "108242", "smiles": "CC1CC2=C(CC1(C)C(=O)C)C(CCC2)(C)C", "inchikey": "FVUGZKDGWGKCFE-UHFFFAOYSA-N", "seeAlso": "compound:108242", "inScheme": "conceptscheme:chemische_stof", "notation": "OTNE", "prefLabel": "amberonne" }, { "id": "concept:FWCBATIDXGJRMF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "129607-69-8", "131400-21-0", "136881-53-3", "18467-77-1", "26996-98-5", "27708-72-1", "28300-95-0", "36058-05-6", "3768-13-6", "49813-52-7", "59795-40-3", "64040-42-2", "72349-14-5" ], "formula": "C12H18O7", "inchi": "InChI=1S/C12H18O7/c1-10(2)15-5-6-7(17-10)8-12(16-6,9(13)14)19-11(3,4)18-8/h6-8H,5H2,1-4H3,(H,13,14)", "iupacName": "4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylic acid", "pubchem": "72085", "smiles": "CC1(OCC2C(O1)C3C(O2)(OC(O3)(C)C)C(=O)O)C", "inchikey": "FWCBATIDXGJRMF-UHFFFAOYSA-N", "seeAlso": "compound:72085", "inScheme": "conceptscheme:chemische_stof", "notation": "Dikglc", "prefLabel": "dikegulac" }, { "id": "concept:FWFSEYBSWVRWGL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "25512-62-3", "31830-39-4", "930-68-7" ], "formula": "C6H8O", "inchi": "InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2", "iupacName": "Cyclohex-2-en-1-one", "pubchem": "13594", "smiles": "C1CC=CC(=O)C1", "inchikey": "FWFSEYBSWVRWGL-UHFFFAOYSA-N", "seeAlso": "compound:13594", "inScheme": "conceptscheme:chemische_stof", "notation": "2ccC6e1on", "prefLabel": "2-cyclohexen-1-on" }, { "id": "concept:FWFUWXVFYKCSQA-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "112666-19-0", "113996-54-6", "115137-50-3", "129701-88-8", "15214-89-8", "152634-06-5", "171063-24-4", "192388-82-2", "5165-97-9", "76701-57-0", "86848-82-0", "95243-13-3" ], "formula": "C7H12NNaO4S", "inchi": "InChI=1S/C7H13NO4S.Na/c1-4-6(9)8-7(2,3)5-13(10,11)12;/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);/q;+1/p-1", "iupacName": "sodium 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate", "pubchem": "3034154", "smiles": "CC(C)(CS(=O)(=O)[O-])NC(=O)C=C.[Na+]", "inchikey": "FWFUWXVFYKCSQA-UHFFFAOYSA-M", "seeAlso": "compound:3034154", "inScheme": "conceptscheme:chemische_stof", "notation": "2acamd2C1yC3", "prefLabel": "2-acrylamido-2-methylpropaansulfonzuur" }, { "id": "concept:FWQYJOPJMIEKHZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "30391-89-0", "formula": "C10H14N2O", "inchi": "InChI=1S/C10H14N2O/c1-7(2)12-10(13)8-5-3-4-6-9(8)11/h3-7H,11H2,1-2H3,(H,12,13)", "iupacName": "2-amino-N-propan-2-ylbenzamide", "pubchem": "94411", "smiles": "CC(C)NC(=O)C1=CC=CC=C1N", "inchikey": "FWQYJOPJMIEKHZ-UHFFFAOYSA-N", "seeAlso": "compound:94411", "inScheme": "conceptscheme:chemische_stof", "notation": "iC3yantnlAd", "prefLabel": "isopropylanthranilamide" }, { "id": "concept:FWWQKRXKHIRPJY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "638-66-4", "formula": "C18H36O", "inchi": "InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h18H,2-17H2,1H3", "iupacName": "Octadecanal", "pubchem": "12533", "smiles": "CCCCCCCCCCCCCCCCCC=O", "inchikey": "FWWQKRXKHIRPJY-UHFFFAOYSA-N", "seeAlso": "compound:12533", "inScheme": "conceptscheme:chemische_stof", "notation": "C18al", "prefLabel": "octadecanal" }, { "id": "concept:FWXSAXJNSVIOLZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "53404-37-8", "formula": "C16H22Cl2O3", "inchi": "InChI=1S/C16H22Cl2O3/c1-4-12(7-11(2)3)9-21-16(19)10-20-15-6-5-13(17)8-14(15)18/h5-6,8,11-12H,4,7,9-10H2,1-3H3", "iupacName": "(2-ethyl-4-methylpentyl) 2-(2,4-dichlorophenoxy)acetate", "pubchem": "62039", "smiles": "CCC(CC(C)C)COC(=O)COC1=C(C=C(C=C1)Cl)Cl", "inchikey": "FWXSAXJNSVIOLZ-UHFFFAOYSA-N", "seeAlso": "compound:62039", "altLabel": "2,4-D 2-ethyl-4-methylpentyl ester", "inScheme": "conceptscheme:chemische_stof", "notation": "24D2C2y4C1yC", "prefLabel": "2,4-d 2-ethyl-4-methylpentyl ester" }, { "id": "concept:FXHGMKSSBGDXIY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "111-71-7", "formula": "C7H14O", "inchi": "InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3", "iupacName": "Heptanal", "pubchem": "8130", "smiles": "CCCCCCC=O", "inchikey": "FXHGMKSSBGDXIY-UHFFFAOYSA-N", "seeAlso": "compound:8130", "inScheme": "conceptscheme:chemische_stof", "notation": "1C7al", "prefLabel": "1-heptanal" }, { "id": "concept:FXHOOIRPVKKKFG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "127-19-5", "formula": "C4H9NO", "inchi": "InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3", "iupacName": "N,N-Dimethylacetamide", "pubchem": "31374", "smiles": "CC(=O)N(C)C", "inchikey": "FXHOOIRPVKKKFG-UHFFFAOYSA-N", "seeAlso": "compound:31374", "inScheme": "conceptscheme:chemische_stof", "notation": "DC1yacAd", "prefLabel": "dimethylacetamide" }, { "id": "concept:FXNDIJDIPNCZQJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "107-39-1", "12002-23-2", "25167-70-8" ], "formula": "C8H16", "inchi": "InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3", "iupacName": "2,4,4-Trimethylpent-1-ene", "pubchem": "7868", "smiles": "CC(=C)CC(C)(C)C", "inchikey": "FXNDIJDIPNCZQJ-UHFFFAOYSA-N", "seeAlso": "compound:7868", "inScheme": "conceptscheme:chemische_stof", "notation": "244TC1yC5e", "prefLabel": "2,4,4-trimethylpenteen" }, { "id": "concept:FXRXQYZZALWWGA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "52663-58-8", "formula": "C12H6Cl4", "inchi": "InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)11-9(14)5-6-10(15)12(11)16/h1-6H", "iupacName": "1,2,4-trichloro-3-(4-chlorophenyl)benzene", "pubchem": "63110", "smiles": "C1=CC(=CC=C1C2=C(C=CC(=C2Cl)Cl)Cl)Cl", "inchikey": "FXRXQYZZALWWGA-UHFFFAOYSA-N", "seeAlso": "compound:63110", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB64", "prefLabel": "2,3,4',6-tetrachloorbifenyl" }, { "id": "concept:FYFDQJRXFWGIBS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "100-25-4", "formula": "C6H4N2O4", "inchi": "InChI=1S/C6H4N2O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H", "iupacName": "1,4-Dinitrobenzene", "pubchem": "7492", "smiles": "C1=CC(=CC=C1[N+](=O)[O-])[N+](=O)[O-]", "inchikey": "FYFDQJRXFWGIBS-UHFFFAOYSA-N", "seeAlso": "compound:7492", "inScheme": "conceptscheme:chemische_stof", "notation": "14DNO2Ben", "prefLabel": "1,4-dinitrobenzeen" }, { "id": "concept:FYGHSUNMUKGBRK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "25551-13-7", "526-73-8" ], "formula": "C9H12", "inchi": "InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3", "iupacName": "1,2,3-Trimethylbenzene", "pubchem": "10686", "smiles": "CC1=C(C(=CC=C1)C)C", "inchikey": "FYGHSUNMUKGBRK-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2 'trimethylbenzeen'", "seeAlso": "compound:10686", "inScheme": "conceptscheme:chemische_stof", "notation": "123TC1yBen", "prefLabel": "1,2,3-trimethylbenzeen" }, { "id": "concept:FYOFOKCECDGJBF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "13463-40-6", "36823-35-5", "37220-42-1", "540770-45-4" ], "formula": "C5FeO5", "inchi": "InChI=1S/5CO.Fe/c5*1-2;", "iupacName": "carbon monoxide; iron", "pubchem": "26040", "smiles": "C=O.C=O.C=O.C=O.C=O.[Fe]", "inchikey": "FYOFOKCECDGJBF-UHFFFAOYSA-N", "seeAlso": "compound:26040", "inScheme": "conceptscheme:chemische_stof", "notation": "FePecbnl", "prefLabel": "ijzerpentacarbonyl" }, { "id": "concept:FYQGBXGJFWXIPP-UEVLXMDPSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "36557-30-9", "36804-82-7", "38473-62-0", "41096-46-2", "41205-09-8" ], "formula": "C17H30O2", "inchi": "InChI=1S/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+", "iupacName": "['ethyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate', 'Ethyl 3,7,11-trimethyldodeca-2,4-dienoate']", "pubchem": "5372477", "smiles": "CCOC(=O)C=C(C)C=CCC(C)CCCC(C)C", "inchikey": "FYQGBXGJFWXIPP-UEVLXMDPSA-N", "seeAlso": "compound:5372477", "inScheme": "conceptscheme:chemische_stof", "notation": "Hpn", "prefLabel": "hydropreen" }, { "id": "concept:FYWJWWMKCARWQG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "25550-53-2", "41195-90-8" ], "formula": "C7H3Cl2NO", "inchi": "InChI=1S/C7H3Cl2NO/c8-5-2-1-3-6(7(5)9)10-4-11/h1-3H", "iupacName": "1,2-Dichloro-3-isocyanatobenzene", "pubchem": "33050", "smiles": "C1=CC(=C(C(=C1)Cl)Cl)N=C=O", "inchikey": "FYWJWWMKCARWQG-UHFFFAOYSA-N", "seeAlso": "compound:33050", "inScheme": "conceptscheme:chemische_stof", "notation": "23DClFyiCN", "prefLabel": "2,3-dichloorfenylisocyanaat" }, { "id": "concept:FYZBOYWSHKHDMT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "82560-54-1", "88650-68-4" ], "formula": "C20H30N2O5S", "inchi": "InChI=1S/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(4,5)27-18(15)16/h8-10,14H,7,11-13H2,1-6H3", "iupacName": "ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate", "pubchem": "54886", "smiles": "CCOC(=O)CCN(C(C)C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", "inchikey": "FYZBOYWSHKHDMT-UHFFFAOYSA-N", "seeAlso": "compound:54886", "inScheme": "conceptscheme:chemische_stof", "notation": "benfrcb", "prefLabel": "benfuracarb" }, { "id": "concept:FZLIPJUXYLNCLC-OUBTZVSYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13981-28-7", "formula": "La", "inchi": "InChI=1S/La/i1+1", "iupacName": "lanthanum-140", "pubchem": "104882", "smiles": "[La]", "inchikey": "FZLIPJUXYLNCLC-OUBTZVSYSA-N", "seeAlso": "compound:104882", "inScheme": "conceptscheme:chemische_stof", "notation": "La140", "prefLabel": "lanthaan 140" }, { "id": "concept:FZLIPJUXYLNCLC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "110123-48-3", "14762-71-1", "17643-88-8", "7439-91-0" ], "formula": "La", "inchi": "InChI=1S/La", "iupacName": "LANTHANUM", "pubchem": "23926", "smiles": "[La]", "inchikey": "FZLIPJUXYLNCLC-UHFFFAOYSA-N", "seeAlso": "compound:23926", "inScheme": "conceptscheme:chemische_stof", "notation": "La", "prefLabel": "lanthaan" }, { "id": "concept:FZSVSABTBYGOQH-XFFZJAGNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "39196-18-4", "formula": "C9H18N2O2S", "inchi": "InChI=1S/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12)/b11-7-", "iupacName": "[(E)-(3,3-dimethyl-1-methylsulfanylbutan-2-ylidene)amino] N-methylcarbamate", "pubchem": "5364932", "smiles": "CC(C)(C)C(=NOC(=O)NC)CSC", "inchikey": "FZSVSABTBYGOQH-XFFZJAGNSA-N", "seeAlso": "compound:5364932", "inScheme": "conceptscheme:chemische_stof", "notation": "tofnx", "prefLabel": "thiofanox" }, { "id": "concept:FZTRDYSPWWJCOF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "57678-01-0", "formula": "C8H6F13O4P", "inchi": "InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24)", "iupacName": "3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl dihydrogen phosphate", "pubchem": "14250578", "smiles": "C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F", "inchikey": "FZTRDYSPWWJCOF-UHFFFAOYSA-N", "seeAlso": "compound:14250578", "inScheme": "conceptscheme:chemische_stof", "notation": "6:2 PAP", "prefLabel": "6:2 fluortelomeerfosfaat monoester" }, { "id": "concept:FZXISNSWEXTPMF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "5915-41-3", "63026-57-3" ], "formula": "C9H16ClN5", "inchi": "InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)", "iupacName": "N-tert-butyl-6-chloro-N'-ethyl-1,3,5-triazine-2,4-diamine", "pubchem": "22206", "smiles": "CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C", "inchikey": "FZXISNSWEXTPMF-UHFFFAOYSA-N", "seeAlso": "compound:22206", "altLabel": "terbuthylazine", "closeMatch": [ "wise:CAS_5915-41-3", "concept:FZXISNSWEXTPMF-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_5915-41-3", "concept:FZXISNSWEXTPMF-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_5915-41-3", "concept:FZXISNSWEXTPMF-UHFFFAOYSA-N" ], "notation": "terC4yazne", "prefLabel": "terbutylazine", "semanticRelation": [ "wise:CAS_5915-41-3", "concept:FZXISNSWEXTPMF-UHFFFAOYSA-N" ] }, { "id": "concept:GADNZGQWPNTMCH-NTMALXAHSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "34880-43-8", "formula": "C10H18O", "inchi": "InChI=1S/C10H18O/c1-3-5-6-8-10(9-11)7-4-2/h8-9H,3-7H2,1-2H3/b10-8-", "iupacName": "(Z)-2-propylhept-2-enal", "pubchem": "6386353", "smiles": "CCCCC=C(CCC)C=O", "inchikey": "GADNZGQWPNTMCH-NTMALXAHSA-N", "seeAlso": "compound:6386353", "inScheme": "conceptscheme:chemische_stof", "notation": "2C3y2C7eal", "prefLabel": "2-propyl-2-heptenal" }, { "id": "concept:GAFWRUXZGSUTHS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13142-64-8", "formula": "C8H9ClN2O", "inchi": "InChI=1S/C8H9ClN2O/c1-5-2-3-6(4-7(5)9)11-8(10)12/h2-4H,1H3,(H3,10,11,12)", "iupacName": "(3-CHLORO-4-METHYLPHENYL)UREA", "pubchem": "25741", "smiles": "CC1=C(C=C(C=C1)NC(=O)N)Cl", "inchikey": "GAFWRUXZGSUTHS-UHFFFAOYSA-N", "seeAlso": "compound:25741", "inScheme": "conceptscheme:chemische_stof", "notation": "3Cl4C1yFyura", "prefLabel": "(3-chloor-4-methylfenyl)urea" }, { "id": "concept:GAGWJHPBXLXJQN-UORFTKCHSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "154361-50-9", "158798-73-3" ], "formula": "C15H22FN3O6", "inchi": "InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1", "iupacName": "pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate", "pubchem": "60953", "smiles": "CCCCCOC(=O)NC1=NC(=O)N(C=C1F)C2C(C(C(O2)C)O)O", "inchikey": "GAGWJHPBXLXJQN-UORFTKCHSA-N", "seeAlso": "compound:60953", "inScheme": "conceptscheme:chemische_stof", "notation": "captabne", "prefLabel": "capectiabine" }, { "id": "concept:GATVIKZLVQHOMN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "124-48-1", "formula": "CHBr2Cl", "inchi": "InChI=1S/CHBr2Cl/c2-1(3)4/h1H", "iupacName": "dibromo-chloromethane", "pubchem": "31296", "smiles": "C(Cl)(Br)Br", "inchikey": "GATVIKZLVQHOMN-UHFFFAOYSA-N", "seeAlso": "compound:31296", "closeMatch": [ "wise:CAS_124-48-1", "concept:GATVIKZLVQHOMN-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_124-48-1", "concept:GATVIKZLVQHOMN-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_124-48-1", "concept:GATVIKZLVQHOMN-UHFFFAOYSA-N" ], "notation": "DBrClC1a", "prefLabel": "dibroomchloormethaan", "semanticRelation": [ "wise:CAS_124-48-1", "concept:GATVIKZLVQHOMN-UHFFFAOYSA-N" ] }, { "id": "concept:GBAWQJNHVWMTLU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "23560-59-0", "77107-77-8" ], "formula": "C9H12ClO4P", "inchi": "InChI=1S/C9H12ClO4P/c1-12-15(11,13-2)14-9-7-5-3-4-6(7)8(9)10/h3-4,6-7H,5H2,1-2H3", "iupacName": "(6-chloro-7-bicyclo[3.2.0]hepta-3,6-dienyl) dimethyl phosphate", "pubchem": "62773", "smiles": "COP(=O)(OC)OC1=C(C2C1CC=C2)Cl", "inchikey": "GBAWQJNHVWMTLU-UHFFFAOYSA-N", "seeAlso": "compound:62773", "closeMatch": [ "wise:CAS_23560-59-0", "concept:GBAWQJNHVWMTLU-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_23560-59-0", "concept:GBAWQJNHVWMTLU-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_23560-59-0", "concept:GBAWQJNHVWMTLU-UHFFFAOYSA-N" ], "notation": "heptnfs", "prefLabel": "heptenofos", "semanticRelation": [ "wise:CAS_23560-59-0", "concept:GBAWQJNHVWMTLU-UHFFFAOYSA-N" ] }, { "id": "concept:GBDZXPJXOMHESU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "13280-72-3", "634-66-2", "63697-20-1" ], "formula": "C6H2Cl4", "inchi": "InChI=1S/C6H2Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H", "iupacName": "1,2,3,4-Tetrachlorobenzene", "pubchem": "12463", "smiles": "C1=CC(=C(C(=C1Cl)Cl)Cl)Cl", "inchikey": "GBDZXPJXOMHESU-UHFFFAOYSA-N", "seeAlso": "compound:12463", "inScheme": "conceptscheme:chemische_stof", "notation": "1234T4ClBen", "prefLabel": "1,2,3,4-tetrachloorbenzeen" }, { "id": "concept:GBHCABUWWQUMAJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "109-84-2", "formula": "C2H8N2O", "inchi": "InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2", "iupacName": "2-hydrazinylethanol", "pubchem": "8017", "smiles": "C(CO)NN", "inchikey": "GBHCABUWWQUMAJ-UHFFFAOYSA-N", "seeAlso": "compound:8017", "inScheme": "conceptscheme:chemische_stof", "notation": "2HOxC2yhdzne", "prefLabel": "2-hydroxyethylhydrazine" }, { "id": "concept:GBIHOLCMZGAKNG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "70124-77-5", "71611-31-9" ], "formula": "C26H23F2NO4", "inchi": "InChI=1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3", "iupacName": "[cyano-[3-(phenoxy)phenyl]methyl] 2-[4-(difluoromethoxy)phenyl]-3-methylbutanoate", "pubchem": "50980", "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "seeAlso": "compound:50980", "inScheme": "conceptscheme:chemische_stof", "notation": "fluctnt", "prefLabel": "flucythrinaat" }, { "id": "concept:GBKZRUCVLTWAML-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "634-83-3", "formula": "C6H3Cl4N", "inchi": "InChI=1S/C6H3Cl4N/c7-2-1-3(11)5(9)6(10)4(2)8/h1H,11H2", "iupacName": "2,3,4,5-TETRACHLOROANILINE", "pubchem": "12466", "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)N", "inchikey": "GBKZRUCVLTWAML-UHFFFAOYSA-N", "seeAlso": "compound:12466", "altLabel": "2,3,4,5-tetrachlooraniline", "inScheme": "conceptscheme:chemische_stof", "notation": "2345T4ClAn", "prefLabel": "2,3,4,5 tetrachlooraniline" }, { "id": "concept:GBNHEBQXJVDXSW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "609-19-8", "formula": "C6H3Cl3O", "inchi": "InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H", "iupacName": "3,4,5-Trichlorophenol", "pubchem": "11859", "smiles": "C1=C(C=C(C(=C1Cl)Cl)Cl)O", "inchikey": "GBNHEBQXJVDXSW-UHFFFAOYSA-N", "seeAlso": "compound:11859", "closeMatch": [ "wise:CAS_609-19-8", "concept:GBNHEBQXJVDXSW-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_609-19-8", "concept:GBNHEBQXJVDXSW-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_609-19-8", "concept:GBNHEBQXJVDXSW-UHFFFAOYSA-N" ], "notation": "345TClFol", "prefLabel": "3,4,5-trichloorfenol", "semanticRelation": [ "wise:CAS_609-19-8", "concept:GBNHEBQXJVDXSW-UHFFFAOYSA-N" ] }, { "id": "concept:GBXSMTUPTTWBMN-XIRDDKMYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "75847-73-3", "formula": "C20H28N2O5", "inchi": "InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1", "iupacName": "(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid", "pubchem": "5388962", "smiles": "CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CCCC2C(=O)O", "inchikey": "GBXSMTUPTTWBMN-XIRDDKMYSA-N", "seeAlso": "compound:5388962", "inScheme": "conceptscheme:chemische_stof", "notation": "enlpl", "prefLabel": "enalapril" }, { "id": "concept:GCKFUYQCUCGESZ-KIIRVTSASA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "165050-21-5", "54048-10-1" ], "formula": "C22H28O2", "inchi": "InChI=1S/C22H28O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,17-20,24H,3-4,6-11,13H2,1H3/t17?,18?,19?,20?,21?,22-/m0/s1", "iupacName": "(17R)-13-ethyl-17-ethynyl-17-hydroxy-11-methylidene-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one", "pubchem": "40976", "smiles": "CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34", "inchikey": "GCKFUYQCUCGESZ-KIIRVTSASA-N", "seeAlso": "compound:40976", "inScheme": "conceptscheme:chemische_stof", "notation": "etngtl", "prefLabel": "etonogestrel" }, { "id": "concept:GCKZANITAMOIAR-XWVCPFKXSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "155569-91-8", "formula": "C56H81NO15", "inchi": "InChI=1S/C49H75NO13.C7H6O2/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39;8-7(9)6-4-2-1-3-5-6/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3;1-5H,(H,8,9)/b14-13+,28-16+,33-15+;/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,48+,49+;/m0./s1", "iupacName": "benzoic acid;(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-5-[(2S,4S,5S,6S)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one", "pubchem": "11650986", "smiles": "CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)NC)OC)OC)C)C.C1=CC=C(C=C1)C(=O)O", "inchikey": "GCKZANITAMOIAR-XWVCPFKXSA-N", "seeAlso": "compound:11650986", "inScheme": "conceptscheme:chemische_stof", "notation": "emmtbzat", "prefLabel": "emamectin-benzoaat" }, { "id": "concept:GCSHTDCBGCURHU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "39492-88-1", "formula": "C4HF7O4", "inchi": "InChI=1S/C4HF7O4/c5-2(6,1(12)13)14-4(10,11)15-3(7,8)9/h(H,12,13)", "iupacName": "2-[difluoro(trifluoromethoxy)methoxy]-2,2-difluoroacetic acid", "pubchem": "138394354", "smiles": "C(=O)(C(OC(OC(F)(F)F)(F)F)(F)F)O", "inchikey": "GCSHTDCBGCURHU-UHFFFAOYSA-N", "seeAlso": "compound:138394354", "inScheme": "conceptscheme:chemische_stof", "notation": "PFO2HxA", "prefLabel": "perfluor-3,5-dioxahexaanzuur" }, { "id": "concept:GDIIPKWHAQGCJF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "119-32-4", "formula": "C7H8N2O2", "inchi": "InChI=1S/C7H8N2O2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,8H2,1H3", "iupacName": "4-Methyl-3-nitroaniline", "pubchem": "8390", "smiles": "CC1=C(C=C(C=C1)N)[N+](=O)[O-]", "inchikey": "GDIIPKWHAQGCJF-UHFFFAOYSA-N", "seeAlso": "compound:8390", "inScheme": "conceptscheme:chemische_stof", "notation": "4C1y3NO2An", "prefLabel": "4-methyl-3-nitroaniline" }, { "id": "concept:GDLIGKIOYRNHDA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "303-49-1", "83162-38-3" ], "formula": "C19H23ClN2", "inchi": "InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3", "iupacName": "3-(9-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine", "pubchem": "2801", "smiles": "CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl", "inchikey": "GDLIGKIOYRNHDA-UHFFFAOYSA-N", "seeAlso": "compound:2801", "inScheme": "conceptscheme:chemische_stof", "notation": "clompmne", "prefLabel": "clomipramine" }, { "id": "concept:GDOPTJXRTPNYNR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "5310-57-6", "96-37-7" ], "formula": "C6H12", "inchi": "InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3", "iupacName": "Methylcyclopentane", "pubchem": "7296", "smiles": "CC1CCCC1", "inchikey": "GDOPTJXRTPNYNR-UHFFFAOYSA-N", "seeAlso": "compound:7296", "inScheme": "conceptscheme:chemische_stof", "notation": "C1yccC5a", "prefLabel": "methylcyclopentaan" }, { "id": "concept:GDSQRBLILFKERU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "422-44-6", "formula": "C3HCl2F5", "inchi": "InChI=1S/C3HCl2F5/c4-2(8,1(6)7)3(5,9)10/h1H", "iupacName": "1,2-DICHLORO-1,1,2,3,3-PENTAFLUOROPROPANE", "pubchem": "61110", "smiles": "C(C(C(F)(F)Cl)(F)Cl)(F)F", "inchikey": "GDSQRBLILFKERU-UHFFFAOYSA-N", "seeAlso": "compound:61110", "inScheme": "conceptscheme:chemische_stof", "notation": "HCFK225bb", "prefLabel": "1,2-dichloor-1,1,2,3,3-pentafluorpropaan" }, { "id": "concept:GDSSTYXBZTUGSJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "27176-95-0", "formula": "C21H36O4", "inchi": "InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-11-20-12-9-10-13-21(20)25-19-18-24-17-16-23-15-14-22/h9-10,12-13,22H,2-8,11,14-19H2,1H3", "iupacName": "2-[2-[2-(2-nonylphenoxy)ethoxy]ethoxy]ethanol", "pubchem": "176451", "smiles": "CCCCCCCCCC1=CC=CC=C1OCCOCCOCCO", "inchikey": "GDSSTYXBZTUGSJ-UHFFFAOYSA-N", "seeAlso": "compound:176451", "inScheme": "conceptscheme:chemische_stof", "notation": "NPEO3", "prefLabel": "nonylfenoltriethoxylaat" }, { "id": "concept:GECHUMIMRBOMGK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "144-83-2", "formula": "C11H11N3O2S", "inchi": "InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)", "iupacName": "4-amino-N-pyridin-2-ylbenzenesulfonamide", "pubchem": "5336", "smiles": "C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N", "inchikey": "GECHUMIMRBOMGK-UHFFFAOYSA-N", "seeAlso": "compound:5336", "inScheme": "conceptscheme:chemische_stof", "notation": "sulfprdne", "prefLabel": "sulfapyridine" }, { "id": "concept:GEHJBWKLJVFKPS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "5589-96-8", "formula": "C2H2BrClO2", "inchi": "InChI=1S/C2H2BrClO2/c3-1(4)2(5)6/h1H,(H,5,6)", "iupacName": "2-bromo-2-chloroacetic acid", "pubchem": "542762", "smiles": "C(C(=O)O)(Cl)Br", "inchikey": "GEHJBWKLJVFKPS-UHFFFAOYSA-N", "seeAlso": "compound:542762", "inScheme": "conceptscheme:chemische_stof", "notation": "BrClHAc", "prefLabel": "broomchloorazijnzuur" }, { "id": "concept:GEPDYQSQVLXLEU-AATRIKPKSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "243464-31-5", "26718-65-0", "298-01-1", "7786-34-7" ], "formula": "C7H13O6P", "inchi": "InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3/b6-5+", "iupacName": "['methyl 3-dimethoxyphosphoryloxybut-2-enoate', 'methyl (E)-3-dimethoxyphosphoryloxybut-2-enoate']", "pubchem": "5355863", "smiles": "CC(=CC(=O)OC)OP(=O)(OC)OC", "inchikey": "GEPDYQSQVLXLEU-AATRIKPKSA-N", "seeAlso": "compound:5355863", "altLabel": "cis-mevinfos", "closeMatch": [ "wise:CAS_7786-34-7", "concept:GEPDYQSQVLXLEU-AATRIKPKSA-N" ], "exactMatch": [ "wise:CAS_7786-34-7", "concept:GEPDYQSQVLXLEU-AATRIKPKSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_7786-34-7", "concept:GEPDYQSQVLXLEU-AATRIKPKSA-N" ], "notation": [ "cmevfs", "mevfs" ], "prefLabel": "mevinfos", "semanticRelation": [ "wise:CAS_7786-34-7", "concept:GEPDYQSQVLXLEU-AATRIKPKSA-N" ] }, { "id": "concept:GEPDYQSQVLXLEU-WAYWQWQTSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "338-45-4", "formula": "C7H13O6P", "inchi": "InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3/b6-5-", "iupacName": "methyl (Z)-3-dimethoxyphosphoryloxybut-2-enoate", "pubchem": "6433175", "smiles": "CC(=CC(=O)OC)OP(=O)(OC)OC", "inchikey": "GEPDYQSQVLXLEU-WAYWQWQTSA-N", "seeAlso": "compound:6433175", "inScheme": "conceptscheme:chemische_stof", "notation": "tmevfs", "prefLabel": "trans-mevinfos" }, { "id": "concept:GETQZCLCWQTVFV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "4558-12-7", "75-50-3" ], "formula": "C3H9N", "inchi": "InChI=1S/C3H9N/c1-4(2)3/h1-3H3", "iupacName": "N,N-dimethylmethanamine", "pubchem": "1146", "smiles": "CN(C)C", "inchikey": "GETQZCLCWQTVFV-UHFFFAOYSA-N", "seeAlso": "compound:1146", "inScheme": "conceptscheme:chemische_stof", "notation": "TC1yAe", "prefLabel": "trimethylamine" }, { "id": "concept:GEYOCULIXLDCMW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "95-54-5", "formula": "C6H8N2", "inchi": "InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2", "iupacName": "benzene-1,2-diamine", "pubchem": "7243", "smiles": "C1=CC=C(C(=C1)N)N", "inchikey": "GEYOCULIXLDCMW-UHFFFAOYSA-N", "seeAlso": "compound:7243", "inScheme": "conceptscheme:chemische_stof", "notation": "12DAoBen", "prefLabel": "1,2-diaminobenzeen" }, { "id": "concept:GFNANZIMVAIWHM-OBYCQNJPSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "124-94-7", "83474-03-7" ], "formula": "C21H27FO6", "inchi": "InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1", "iupacName": "(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one", "pubchem": "31307", "smiles": "CC12CC(C3(C(C1CC(C2(C(=O)CO)O)O)CCC4=CC(=O)C=CC43C)F)O", "inchikey": "GFNANZIMVAIWHM-OBYCQNJPSA-N", "seeAlso": "compound:31307", "inScheme": "conceptscheme:chemische_stof", "notation": "Tacnln", "prefLabel": "triamcinolon" }, { "id": "concept:GFSTXYOTEVLASN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "72573-82-1", "formula": "C16H28GdN4O8+3", "inchi": "InChI=1S/C16H28N4O8.Gd/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);/q;+3", "iupacName": "gadolinium(+3) cation; 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid", "pubchem": "3085828", "smiles": "C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O.[Gd+3]", "inchikey": "GFSTXYOTEVLASN-UHFFFAOYSA-N", "seeAlso": "compound:3085828", "inScheme": "conceptscheme:chemische_stof", "notation": "gadtzr", "prefLabel": "gadoteerzuur" }, { "id": "concept:GFZPUWKGPNHWHD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "68298-12-4", "formula": "C5H4F9NO2S", "inchi": "InChI=1S/C5H4F9NO2S/c1-15-18(16,17)5(13,14)3(8,9)2(6,7)4(10,11)12/h15H,1H3", "iupacName": "1,1,2,2,3,3,4,4,4-nonafluoro-N-methylbutane-1-sulfonamide", "pubchem": "109968", "smiles": "CNS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F", "inchikey": "GFZPUWKGPNHWHD-UHFFFAOYSA-N", "seeAlso": "compound:109968", "altLabel": [ "n-methylperfluor-n-butaansulfonamide (mepfbsa)", "n-methylperfluor-n-butaansulfonamide" ], "inScheme": "conceptscheme:chemische_stof", "notation": [ "MePFBSA", "NC1yPFC4asfA" ], "prefLabel": "N-methylperfluorbutaansulfonamide" }, { "id": "concept:GGBZCCPSKRKGQB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "27083-27-8", "formula": "C16H35ClN10", "inchi": "InChI=1S/C10H18N8.C6H16N2.ClH/c11-7-17-9(13)15-5-3-1-2-4-6-16-10(14)18-8-12;7-5-3-1-2-4-6-8;/h1-6H2,(H3,13,15,17)(H3,14,16,18);1-8H2;1H", "iupacName": "2-[6-[[amino-(cyanoamino)methylidene]amino]hexyl]-1-cyanoguanidine; hexane-1,6-diamine; hydrochloride", "pubchem": "168654", "smiles": "C(CCCN)CCN.C(CCCN=C(N)NC#N)CCN=C(N)NC#N.Cl", "inchikey": "GGBZCCPSKRKGQB-UHFFFAOYSA-N", "seeAlso": "compound:168654", "inScheme": "conceptscheme:chemische_stof", "notation": "PHMBHCl", "prefLabel": "polyhexamethyleenbiguanide hydrochloride" }, { "id": "concept:GGNLTHFTYNDYNK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2275-14-1", "formula": "C11H15Cl2O2PS3", "inchi": "InChI=1S/C11H15Cl2O2PS3/c1-3-14-16(17,15-4-2)19-8-18-11-7-9(12)5-6-10(11)13/h5-7H,3-4,8H2,1-2H3", "iupacName": "(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidenephosphorane", "pubchem": "16773", "smiles": "CCOP(=S)(OCC)SCSC1=C(C=CC(=C1)Cl)Cl", "inchikey": "GGNLTHFTYNDYNK-UHFFFAOYSA-N", "seeAlso": "compound:16773", "inScheme": "conceptscheme:chemische_stof", "notation": "febktn", "prefLabel": "fenkapton" }, { "id": "concept:GGSUCNLOZRCGPQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "91-66-7", "formula": "C10H15N", "inchi": "InChI=1S/C10H15N/c1-3-11(4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3", "iupacName": "N,N-Diethylaniline", "pubchem": "7061", "smiles": "CCN(CC)C1=CC=CC=C1", "inchikey": "GGSUCNLOZRCGPQ-UHFFFAOYSA-N", "seeAlso": "compound:7061", "altLabel": "n,n-diethylaniline", "inScheme": "conceptscheme:chemische_stof", "notation": "NNDC2yAn", "prefLabel": "N,N-diethylaniline" }, { "id": "concept:GGWBHVILAJZWKJ-KJEVSKRMSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "66357-35-5", "66357-59-3", "71130-06-8" ], "formula": "C13H23ClN4O3S", "inchi": "InChI=1S/C13H22N4O3S.ClH/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3;/h4-5,9,14-15H,6-8,10H2,1-3H3;1H/b13-9+;", "iupacName": "[\"(E)-N-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethene-1,1-diamine hydrochloride\", \"N-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethene-1,1-diamine hydrochloride\"]", "pubchem": "3033332", "smiles": "CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C.Cl", "inchikey": "GGWBHVILAJZWKJ-KJEVSKRMSA-N", "seeAlso": "compound:3033332", "inScheme": "conceptscheme:chemische_stof", "notation": "rantdne", "prefLabel": "ranitidine" }, { "id": "concept:GGYKPYDKXLHNTI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "638-36-8", "formula": "C20H42", "inchi": "InChI=1S/C20H42/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h17-20H,7-16H2,1-6H3", "iupacName": "2,6,10,14-TETRAMETHYLHEXADECANE", "pubchem": "12523", "smiles": "CCC(C)CCCC(C)CCCC(C)CCCC(C)C", "inchikey": "GGYKPYDKXLHNTI-UHFFFAOYSA-N", "seeAlso": "compound:12523", "inScheme": "conceptscheme:chemische_stof", "notation": "261014T4C102", "prefLabel": "2,6,10,14-tetramethylhexadecaan" }, { "id": "concept:GHASVSINZRGABV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1004-03-1", "4921-97-5", "51-21-8", "79108-01-3" ], "formula": "C4H3FN2O2", "inchi": "InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)", "iupacName": "5-fluoro-1H-pyrimidine-2,4-dione", "pubchem": "3385", "smiles": "C1=C(C(=O)NC(=O)N1)F", "inchikey": "GHASVSINZRGABV-UHFFFAOYSA-N", "seeAlso": "compound:3385", "inScheme": "conceptscheme:chemische_stof", "notation": "flurcl", "prefLabel": "fluracil" }, { "id": "concept:GHGCUYKTGPFCTK-LZOIJMLOSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "66346-04-1", "76738-62-0", "77108-06-6" ], "formula": "C30H40Cl2N6O2", "inchi": "InChI=1S/2C15H20ClN3O/c2*1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h2*4-7,9-10,13-14,20H,8H2,1-3H3/t2*13?,14-/m10/s1", "iupacName": "(3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol; (3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol", "pubchem": "6436297", "smiles": "CC(C)(C)C(C(CC1=CC=C(C=C1)Cl)N2C=NC=N2)O.CC(C)(C)C(C(CC1=CC=C(C=C1)Cl)N2C=NC=N2)O", "inchikey": "GHGCUYKTGPFCTK-LZOIJMLOSA-N", "seeAlso": "compound:6436297", "inScheme": "conceptscheme:chemische_stof", "notation": "pacbtzl", "prefLabel": "paclobutrazol" }, { "id": "concept:GHMLBKRAJCXXBS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "108-46-3", "26982-54-7" ], "formula": "C6H6O2", "inchi": "InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H", "iupacName": "benzene-1,3-diol", "pubchem": "5054", "smiles": "C1=CC(=CC(=C1)O)O", "inchikey": "GHMLBKRAJCXXBS-UHFFFAOYSA-N", "seeAlso": "compound:5054", "inScheme": "conceptscheme:chemische_stof", "notation": "13DHOxBen", "prefLabel": "1,3-dihydroxybenzeen" }, { "id": "concept:GHVNFZFCNZKVNT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "334-48-5", "52627-73-3" ], "formula": "C10H20O2", "inchi": "InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)", "iupacName": "Decanoic acid", "pubchem": "2969", "smiles": "CCCCCCCCCC(=O)O", "inchikey": "GHVNFZFCNZKVNT-UHFFFAOYSA-N", "seeAlso": "compound:2969", "inScheme": "conceptscheme:chemische_stof", "notation": "C10azr", "prefLabel": "decaanzuur" }, { "id": "concept:GIBQERSGRNPMEH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "34766-41-1", "88-84-6" ], "formula": "C15H24", "inchi": "InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-12H,5-9H2,1-4H3", "iupacName": "1,4-dimethyl-7-propan-2-ylidene-2,3,4,5,6,8-hexahydro-1H-azulene", "pubchem": "6949", "smiles": "CC1CCC(=C(C)C)CC2=C1CCC2C", "inchikey": "GIBQERSGRNPMEH-UHFFFAOYSA-N", "seeAlso": "compound:6949", "inScheme": "conceptscheme:chemische_stof", "notation": "guaiene", "prefLabel": "guaiene" }, { "id": "concept:GISVICWQYMUPJF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15764-16-6", "formula": "C9H10O", "inchi": "InChI=1S/C9H10O/c1-7-3-4-9(6-10)8(2)5-7/h3-6H,1-2H3", "iupacName": "2,4-Dimethylbenzaldehyde", "pubchem": "61814", "smiles": "CC1=CC(=C(C=C1)C=O)C", "inchikey": "GISVICWQYMUPJF-UHFFFAOYSA-N", "seeAlso": "compound:61814", "inScheme": "conceptscheme:chemische_stof", "notation": "24DC1yBenAh", "prefLabel": "2,4-dimethylbenzaldehyde" }, { "id": "concept:GIUKJJMBQBRFTN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3868-61-9", "formula": "C9H4Cl6O2", "inchi": "InChI=1S/C9H4Cl6O2/c10-4-5(11)8(13)3-2(1-17-6(3)16)7(4,12)9(8,14)15/h2-3H,1H2", "iupacName": "1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one", "pubchem": "145710", "smiles": "C1C2C(C(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "GIUKJJMBQBRFTN-UHFFFAOYSA-N", "seeAlso": "compound:145710", "inScheme": "conceptscheme:chemische_stof", "notation": "endsfltn", "prefLabel": "endosulfanlacton" }, { "id": "concept:GJRQTCIYDGXPES-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "110-19-0", "formula": "C6H12O2", "inchi": "InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3", "iupacName": "2-Methylpropyl acetate", "pubchem": "8038", "smiles": "CC(C)COC(=O)C", "inchikey": "GJRQTCIYDGXPES-UHFFFAOYSA-N", "seeAlso": "compound:8038", "inScheme": "conceptscheme:chemische_stof", "notation": "iC4yactt", "prefLabel": "iso-butylacetaat" }, { "id": "concept:GKAOGPIIYCISHV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12794-67-1", "36826-26-3", "71928-15-9", "7440-01-9" ], "formula": "Ne", "inchi": "InChI=1S/Ne", "iupacName": "NEON", "pubchem": "23935", "smiles": "[Ne]", "inchikey": "GKAOGPIIYCISHV-UHFFFAOYSA-N", "seeAlso": "compound:23935", "inScheme": "conceptscheme:chemische_stof", "notation": "Ne", "prefLabel": "neon" }, { "id": "concept:GKKDCARASOJPNG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "108-62-3", "formula": "C8H16O4", "inchi": "InChI=1S/C8H16O4/c1-5-9-6(2)11-8(4)12-7(3)10-5/h5-8H,1-4H3", "iupacName": "2,4,6,8-tetramethyl-1,3,5,7-tetraoxocane", "pubchem": "61021", "smiles": "CC1OC(OC(OC(O1)C)C)C", "inchikey": "GKKDCARASOJPNG-UHFFFAOYSA-N", "seeAlso": "compound:61021", "inScheme": "conceptscheme:chemische_stof", "notation": "mAh", "prefLabel": "metaldehyde" }, { "id": "concept:GKLVYJBZJHMRIY-BJUDXGSMSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15759-35-0", "formula": "Tc", "inchi": "InChI=1S/Tc/i1-1", "iupacName": "technetium-97", "pubchem": "161147", "smiles": "[Tc]", "inchikey": "GKLVYJBZJHMRIY-BJUDXGSMSA-N", "seeAlso": "compound:161147", "inScheme": "conceptscheme:chemische_stof", "notation": "Tc97", "prefLabel": "technetium 97" }, { "id": "concept:GKLVYJBZJHMRIY-OUBTZVSYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14133-76-7", "formula": "Tc", "inchi": "InChI=1S/Tc/i1+1", "iupacName": "TECHNETIUM", "pubchem": "26476", "smiles": "[Tc]", "inchikey": "GKLVYJBZJHMRIY-OUBTZVSYSA-N", "seeAlso": "compound:26476", "inScheme": "conceptscheme:chemische_stof", "notation": "Tc99", "prefLabel": "technetium 99" }, { "id": "concept:GKLVYJBZJHMRIY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "7440-26-8", "formula": "Tc", "inchi": "InChI=1S/Tc", "iupacName": "technetium", "pubchem": "23957", "smiles": "[Tc]", "inchikey": "GKLVYJBZJHMRIY-UHFFFAOYSA-N", "seeAlso": "compound:23957", "inScheme": "conceptscheme:chemische_stof", "notation": "Tc", "prefLabel": "technetium" }, { "id": "concept:GKLVYJBZJHMRIY-YPZZEJLDSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14808-44-7", "formula": "Tc", "inchi": "InChI=1S/Tc/i1-2", "iupacName": "technetium-96", "pubchem": "167171", "smiles": "[Tc]", "inchikey": "GKLVYJBZJHMRIY-YPZZEJLDSA-N", "seeAlso": "compound:167171", "inScheme": "conceptscheme:chemische_stof", "notation": "Tc96", "prefLabel": "technetium 96" }, { "id": "concept:GKOZUEZYRPOHIO-IGMARMGPSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14694-69-0", "formula": "Ir", "inchi": "InChI=1S/Ir/i1+0", "iupacName": "iridium-192", "pubchem": "66373", "smiles": "[Ir]", "inchikey": "GKOZUEZYRPOHIO-IGMARMGPSA-N", "seeAlso": "compound:66373", "inScheme": "conceptscheme:chemische_stof", "notation": "Ir192", "prefLabel": "iridium 192" }, { "id": "concept:GKOZUEZYRPOHIO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "22542-08-1", "7439-88-5" ], "formula": "Ir", "inchi": "InChI=1S/Ir", "iupacName": "IRIDIUM", "pubchem": "23924", "smiles": "[Ir]", "inchikey": "GKOZUEZYRPOHIO-UHFFFAOYSA-N", "seeAlso": "compound:23924", "inScheme": "conceptscheme:chemische_stof", "notation": "Ir", "prefLabel": "iridium" }, { "id": "concept:GKOZUEZYRPOHIO-YPZZEJLDSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14981-91-0", "formula": "Ir", "inchi": "InChI=1S/Ir/i1-2", "iupacName": "iridium-190", "pubchem": "167220", "smiles": "[Ir]", "inchikey": "GKOZUEZYRPOHIO-YPZZEJLDSA-N", "seeAlso": "compound:167220", "inScheme": "conceptscheme:chemische_stof", "notation": "Ir190", "prefLabel": "iridium 190" }, { "id": "concept:GKQHIYSTBXDYNQ-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "104-73-4", "104-74-5", "138870-69-6" ], "formula": "C17H30ClN", "inchi": "InChI=1S/C17H30N.ClH/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;/h11,13-14,16-17H,2-10,12,15H2,1H3;1H/q+1;/p-1", "iupacName": "1-dodecylpyridin-1-ium chloride", "pubchem": "7717", "smiles": "CCCCCCCCCCCC[N+]1=CC=CC=C1.[Cl-]", "inchikey": "GKQHIYSTBXDYNQ-UHFFFAOYSA-M", "seeAlso": "compound:7717", "inScheme": "conceptscheme:chemische_stof", "notation": "1C12yprdnCl", "prefLabel": "1-dodecylpyridinium chloride" }, { "id": "concept:GKWYMWZWSCKSMT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "459-01-8", "459-02-9" ], "formula": "C9H13ClFN", "inchi": "InChI=1S/C9H12FN.ClH/c1-7(11)6-8-2-4-9(10)5-3-8;/h2-5,7H,6,11H2,1H3;1H", "iupacName": "1-(4-fluorophenyl)propan-2-amine hydrochloride", "pubchem": "120675", "smiles": "CC(CC1=CC=C(C=C1)F)N.Cl", "inchikey": "GKWYMWZWSCKSMT-UHFFFAOYSA-N", "seeAlso": "compound:120675", "inScheme": "conceptscheme:chemische_stof", "notation": "4FamfAe", "prefLabel": "4-fluoramfetamine" }, { "id": "concept:GLUUGHFHXGJENI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "110-85-0", "8017-90-1", "8027-81-4", "8057-14-5", "81546-15-8" ], "formula": "C4H10N2", "inchi": "InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2", "iupacName": "Piperazine", "pubchem": "4837", "smiles": "C1CNCCN1", "inchikey": "GLUUGHFHXGJENI-UHFFFAOYSA-N", "seeAlso": "compound:4837", "inScheme": "conceptscheme:chemische_stof", "notation": "DC2yeDAe", "prefLabel": "diethyleendiamine" }, { "id": "concept:GLYJVQDYLFAUFC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "111-06-8", "formula": "C20H40O2", "inchi": "InChI=1S/C20H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20(21)22-19-6-4-2/h3-19H2,1-2H3", "iupacName": "Butyl hexadecanoate", "pubchem": "8090", "smiles": "CCCCCCCCCCCCCCCC(=O)OCCCC", "inchikey": "GLYJVQDYLFAUFC-UHFFFAOYSA-N", "seeAlso": "compound:8090", "inScheme": "conceptscheme:chemische_stof", "notation": "C4yC16aoat", "prefLabel": "butylhexadecanoaat" }, { "id": "concept:GLZPCOQZEFWAFX-JXMROGBWSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "106-24-1", "624-15-7", "68311-14-8", "8007-13-4" ], "formula": "C10H18O", "inchi": "InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+", "iupacName": "['(2E)-3,7-dimethylocta-2,6-dien-1-ol', '3,7-dimethylocta-2,6-dien-1-ol']", "pubchem": "637566", "smiles": "CC(=CCCC(=CCO)C)C", "inchikey": "GLZPCOQZEFWAFX-JXMROGBWSA-N", "seeAlso": "compound:637566", "inScheme": "conceptscheme:chemische_stof", "notation": "gernl", "prefLabel": "geraniol" }, { "id": "concept:GMAUQNJOSOMMHI-JXAWBTAJSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "83130-01-2", "formula": "C17H25N3O4S2", "inchi": "InChI=1S/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3/b18-14-", "iupacName": "ethyl 3-[[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanyl-(phenylmethyl)amino]propanoate", "pubchem": "9576091", "smiles": "CCOC(=O)CCN(CC1=CC=CC=C1)SN(C)C(=O)ON=C(C)SC", "inchikey": "GMAUQNJOSOMMHI-JXAWBTAJSA-N", "seeAlso": "compound:9576091", "inScheme": "conceptscheme:chemische_stof", "notation": "alncb", "prefLabel": "alanycarb" }, { "id": "concept:GMBRUAIJEFRHFQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "103112-35-2", "formula": "C12H8Cl5N3O2", "inchi": "InChI=1S/C12H8Cl5N3O2/c1-2-22-10(21)9-18-11(12(15,16)17)20(19-9)8-4-3-6(13)5-7(8)14/h3-5H,2H2,1H3", "iupacName": "ethyl 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylate", "pubchem": "3033865", "smiles": "CCOC(=O)C1=NN(C(=N1)C(Cl)(Cl)Cl)C2=C(C=C(C=C2)Cl)Cl", "inchikey": "GMBRUAIJEFRHFQ-UHFFFAOYSA-N", "seeAlso": "compound:3033865", "inScheme": "conceptscheme:chemische_stof", "notation": "fecrzlC2y", "prefLabel": "fenchlorazool-ethyl" }, { "id": "concept:GMMKZUPOLVXWFF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "28712-62-1", "formula": "C10H13N", "inchi": "InChI=1S/C10H13N/c1-8-6-9-4-2-3-5-10(9)11-7-8/h6-7H,2-5H2,1H3", "iupacName": "3-methyl-5,6,7,8-tetrahydroquinoline", "pubchem": "120028", "smiles": "CC1=CC2=C(CCCC2)N=C1", "inchikey": "GMMKZUPOLVXWFF-UHFFFAOYSA-N", "seeAlso": "compound:120028", "inScheme": "conceptscheme:chemische_stof", "notation": "5678T4H3C1yq", "prefLabel": "5,6,7,8-tetrahydro-3-methylquinoline" }, { "id": "concept:GMTWWEPBGGXBTO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "56161-73-0", "57226-68-3" ], "formula": "C16H17ClF3NO", "inchi": "InChI=1S/C16H16F3NO.ClH/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12;/h1-9,15H,10-11,20H2;1H", "iupacName": "3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine hydrochloride", "pubchem": "151371", "smiles": "C1=CC=C(C=C1)C(CCN)OC2=CC=C(C=C2)C(F)(F)F.Cl", "inchikey": "GMTWWEPBGGXBTO-UHFFFAOYSA-N", "seeAlso": "compound:151371", "inScheme": "conceptscheme:chemische_stof", "notation": "norfoxtneHCL", "prefLabel": "norfluoxetine hydrochloride" }, { "id": "concept:GNHMRTZZNHZDDM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "2003-31-8", "542-76-7" ], "formula": "C3H4ClN", "inchi": "InChI=1S/C3H4ClN/c4-2-1-3-5/h1-2H2", "iupacName": "['3-chloroprop-2-ynenitrile', '3-Chloropropanenitrile']", "pubchem": "10963", "smiles": "C(CCl)C#N", "inchikey": "GNHMRTZZNHZDDM-UHFFFAOYSA-N", "seeAlso": "compound:10963", "inScheme": "conceptscheme:chemische_stof", "notation": "3ClC3antl", "prefLabel": "3-chloorpropaannitril" }, { "id": "concept:GNOIPBMMFNIUFM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "24992-55-0", "51557-01-8", "630-31-9", "680-31-9" ], "formula": "C6H18N3OP", "inchi": "InChI=1S/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3", "iupacName": "['N-bis(dimethylamino)phosphoryl-N-methylmethanamine', 'tris(dimethylamino)-hydroxyphosphanium']", "pubchem": "12679", "smiles": "CN(C)P(=O)(N(C)C)N(C)C", "inchikey": "GNOIPBMMFNIUFM-UHFFFAOYSA-N", "seeAlso": "compound:12679", "inScheme": "conceptscheme:chemische_stof", "notation": "HxC1yPAd", "prefLabel": "hexamethylfosforamide" }, { "id": "concept:GNPUIRFDBYALRI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3770-48-7", "formula": "C13H11N", "inchi": "InChI=1S/C13H11N/c1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14-12/h2-8,14H,1H3", "iupacName": "4-Methyl-9H-carbazole", "pubchem": "19591", "smiles": "CC1=C2C3=CC=CC=C3NC2=CC=C1", "inchikey": "GNPUIRFDBYALRI-UHFFFAOYSA-N", "seeAlso": "compound:19591", "inScheme": "conceptscheme:chemische_stof", "notation": "4C1ycarbzl", "prefLabel": "4-methylcarbazol" }, { "id": "concept:GNPVGFCGXDBREM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "129827-75-4", "7440-56-4" ], "formula": "Ge", "inchi": "InChI=1S/Ge", "iupacName": "GERMANIUM", "pubchem": "6326954", "smiles": "[Ge]", "inchikey": "GNPVGFCGXDBREM-UHFFFAOYSA-N", "seeAlso": "compound:6326954", "inScheme": "conceptscheme:chemische_stof", "notation": "Ge", "prefLabel": "germanium" }, { "id": "concept:GNSFRPWPOGYVLO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "111173-57-0", "2761-09-3", "39420-45-6", "50858-50-9", "55844-66-1", "68298-92-0", "72146-59-9", "78736-62-6" ], "formula": "C7H12O3", "inchi": "InChI=1S/C7H12O3/c1-6(2)7(9)10-5-3-4-8/h8H,1,3-5H2,2H3", "iupacName": "3-hydroxypropyl 2-methylprop-2-enoate", "pubchem": "17694", "smiles": "CC(=C)C(=O)OCCCO", "inchikey": "GNSFRPWPOGYVLO-UHFFFAOYSA-N", "seeAlso": "compound:17694", "inScheme": "conceptscheme:chemische_stof", "notation": "3HOC3ymtclt", "prefLabel": "3-hydroxypropylmethacrylaat" }, { "id": "concept:GOHBXWHNJHENRX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3697-24-3", "formula": "C19H14", "inchi": "InChI=1S/C19H14/c1-13-12-15-7-3-4-8-16(15)18-11-10-14-6-2-5-9-17(14)19(13)18/h2-12H,1H3", "iupacName": "5-METHYLCHRYSENE", "pubchem": "19427", "smiles": "CC1=CC2=CC=CC=C2C3=C1C4=CC=CC=C4C=C3", "inchikey": "GOHBXWHNJHENRX-UHFFFAOYSA-N", "seeAlso": "compound:19427", "inScheme": "conceptscheme:chemische_stof", "notation": "5C1yChr", "prefLabel": "5-methylchryseen" }, { "id": "concept:GOJCZVPJCKEBQV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "85-70-1", "formula": "C18H24O6", "inchi": "InChI=1S/C18H24O6/c1-3-5-11-22-16(19)13-24-18(21)15-10-8-7-9-14(15)17(20)23-12-6-4-2/h7-10H,3-6,11-13H2,1-2H3", "iupacName": "O2-(2-butoxy-2-oxoethyl) O1-butyl benzene-1,2-dicarboxylate", "pubchem": "6819", "smiles": "CCCCOC(=O)COC(=O)C1=CC=CC=C1C(=O)OCCCC", "inchikey": "GOJCZVPJCKEBQV-UHFFFAOYSA-N", "seeAlso": "compound:6819", "inScheme": "conceptscheme:chemische_stof", "notation": "C4yFtyC4ygcl", "prefLabel": "butyl ftalyl butyl glycolaat" }, { "id": "concept:GOLXNESZZPUPJE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "283594-90-1", "formula": "C23H30O4", "inchi": "InChI=1S/C23H30O4/c1-14-11-15(2)18(16(3)12-14)19-20(26-17(24)13-22(4,5)6)23(27-21(19)25)9-7-8-10-23/h11-12H,7-10,13H2,1-6H3", "iupacName": "[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 3,3-dimethylbutanoate", "pubchem": "9907412", "smiles": "CC1=CC(=C(C(=C1)C)C2=C(C3(CCCC3)OC2=O)OC(=O)CC(C)(C)C)C", "inchikey": "GOLXNESZZPUPJE-UHFFFAOYSA-N", "seeAlso": "compound:9907412", "inScheme": "conceptscheme:chemische_stof", "notation": "spirmsfn", "prefLabel": "spiromesifen" }, { "id": "concept:GOOHAUXETOMSMM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "16033-71-9", "75-56-9" ], "formula": "C3H6O", "inchi": "InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3", "iupacName": "2-methyloxirane", "pubchem": "6378", "smiles": "CC1CO1", "inchikey": "GOOHAUXETOMSMM-UHFFFAOYSA-N", "comment": "VLAREM II bijlage 4.4.2", "seeAlso": "compound:6378", "altLabel": "propyleenoxide", "inScheme": "conceptscheme:chemische_stof", "notation": "C3yeO", "prefLabel": "1,2-epoxypropaan" }, { "id": "concept:GOPWOUQJIMLDDM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3126-90-7", "formula": "C16H22O4", "inchi": "InChI=1S/C16H22O4/c1-3-5-10-19-15(17)13-8-7-9-14(12-13)16(18)20-11-6-4-2/h7-9,12H,3-6,10-11H2,1-2H3", "iupacName": "dibutyl benzene-1,3-dicarboxylate", "pubchem": "18405", "smiles": "CCCCOC(=O)C1=CC(=CC=C1)C(=O)OCCCC", "inchikey": "GOPWOUQJIMLDDM-UHFFFAOYSA-N", "seeAlso": "compound:18405", "inScheme": "conceptscheme:chemische_stof", "notation": "DC4yiFt", "prefLabel": "dibutylisoftalaat" }, { "id": "concept:GOXQRTZXKQZDDN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "103-11-7", "126830-02-2", "126830-03-3", "1322-13-0", "78733-32-1", "84948-57-2", "9003-77-4", "93460-77-6" ], "formula": "C11H20O2", "inchi": "InChI=1S/C11H20O2/c1-4-7-8-10(5-2)9-13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3", "iupacName": "2-ethylhexyl prop-2-enoate", "pubchem": "7636", "smiles": "CCCCC(CC)COC(=O)C=C", "inchikey": "GOXQRTZXKQZDDN-UHFFFAOYSA-N", "seeAlso": "compound:7636", "inScheme": "conceptscheme:chemische_stof", "notation": "2C2yC6yaclt", "prefLabel": "2-ethylhexylacrylaat" }, { "id": "concept:GPAPPPVRLPGFEQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "80-07-9", "85228-26-8" ], "formula": "C12H8Cl2O2S", "inchi": "InChI=1S/C12H8Cl2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H", "iupacName": "1-chloro-4-(4-chlorophenyl)sulfonylbenzene", "pubchem": "6625", "smiles": "C1=CC(=CC=C1S(=O)(=O)C2=CC=C(C=C2)Cl)Cl", "inchikey": "GPAPPPVRLPGFEQ-UHFFFAOYSA-N", "seeAlso": "compound:6625", "inScheme": "conceptscheme:chemische_stof", "notation": "44DClDFysfn", "prefLabel": "4,4'-dichloordifenylsulfon" }, { "id": "concept:GPTVQTPMFOLLOA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "628-34-2", "formula": "C4H9ClO", "inchi": "InChI=1S/C4H9ClO/c1-2-6-4-3-5/h2-4H2,1H3", "iupacName": "1-CHLORO-2-ETHOXYETHANE", "pubchem": "12341", "smiles": "CCOCCCl", "inchikey": "GPTVQTPMFOLLOA-UHFFFAOYSA-N", "seeAlso": "compound:12341", "inScheme": "conceptscheme:chemische_stof", "notation": "2ClEyEtr", "prefLabel": "2-chloorethylether" }, { "id": "concept:GPXLRLUVLMHHIK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "68157-60-8", "formula": "C12H10ClN3O", "inchi": "InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17)", "iupacName": "3-(2-chloropyridin-4-yl)-1-phenylurea", "pubchem": "93379", "smiles": "C1=CC=C(C=C1)NC(=O)NC2=CC(=NC=C2)Cl", "inchikey": "GPXLRLUVLMHHIK-UHFFFAOYSA-N", "seeAlso": "compound:93379", "inScheme": "conceptscheme:chemische_stof", "notation": "fClfnrn", "prefLabel": "forchlorfenuron" }, { "id": "concept:GQEZCXVZFLOKMC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "26952-14-7", "629-73-2", "68855-59-4" ], "formula": "C16H32", "inchi": "InChI=1S/C16H32/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3H,1,4-16H2,2H3", "iupacName": "hexadec-1-ene", "pubchem": "12395", "smiles": "CCCCCCCCCCCCCCC=C", "inchikey": "GQEZCXVZFLOKMC-UHFFFAOYSA-N", "seeAlso": "compound:12395", "inScheme": "conceptscheme:chemische_stof", "notation": "1C16e", "prefLabel": "1-hexadeceen" }, { "id": "concept:GQPLMRYTRLFLPF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10024-97-2", "126386-65-0", "129451-49-6", "130835-71-1", "147527-07-9", "175876-44-5" ], "formula": "N2O", "inchi": "InChI=1S/N2O/c1-2-3", "iupacName": "nitrous oxide", "pubchem": "948", "smiles": "[N-]=[N+]=O", "inchikey": "GQPLMRYTRLFLPF-UHFFFAOYSA-N", "comment": [ "VLAR II (D1, definities broeikasgassen)", "VLAR III (D3) 'N2O'" ], "seeAlso": "compound:948", "altLabel": [ "distikstofoxide (N2O)", "distikstofoxide (lachgas)" ], "inScheme": "conceptscheme:chemische_stof", "notation": "N2O", "prefLabel": "distikstofoxide (n2o)" }, { "id": "concept:GQXSDDHYUVYJCQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "17682-70-1", "formula": "C12H20O6", "inchi": "InChI=1S/C12H20O6/c1-10(2)14-5-7-8(16-10)9-12(6-13,15-7)18-11(3,4)17-9/h7-9,13H,5-6H2,1-4H3", "iupacName": "(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl)methanol", "pubchem": "140270", "smiles": "CC1(OCC2C(O1)C3C(O2)(OC(O3)(C)C)CO)C", "inchikey": "GQXSDDHYUVYJCQ-UHFFFAOYSA-N", "seeAlso": "compound:140270", "altLabel": "diaceton-l-sorbose", "inScheme": "conceptscheme:chemische_stof", "notation": "DactLsbse", "prefLabel": "diaceton-L-sorbose" }, { "id": "concept:GRKDVZMVHOLESV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "59447-55-1", "formula": "C10H5Br5O2", "inchi": "InChI=1S/C10H5Br5O2/c1-2-5(16)17-3-4-6(11)8(13)10(15)9(14)7(4)12/h2H,1,3H2", "iupacName": "(2,3,4,5,6-pentabromophenyl)methyl prop-2-enoate", "pubchem": "101059", "smiles": "C=CC(=O)OCC1=C(C(=C(C(=C1Br)Br)Br)Br)Br", "inchikey": "GRKDVZMVHOLESV-UHFFFAOYSA-N", "seeAlso": "compound:101059", "inScheme": "conceptscheme:chemische_stof", "notation": "PeBrFyC1yacl", "prefLabel": "(pentabroomfenyl)methylacrylaat" }, { "id": "concept:GRLPQNLYRHEGIJ-UHFFFAOYSA-J", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "10043-67-1", "formula": "AlKO8S2", "inchi": "InChI=1S/Al.K.2H2O4S/c;;2*1-5(2,3)4/h;;2*(H2,1,2,3,4)/q+3;+1;;/p-4", "iupacName": "aluminum;potassium;disulfate", "pubchem": "24856", "smiles": "[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[K+]", "inchikey": "GRLPQNLYRHEGIJ-UHFFFAOYSA-J", "seeAlso": "compound:24856", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "aluminumkaliumdisulfate" }, { "id": "concept:GRPRVIYRYGLIJU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "126-75-0", "formula": "C8H19O3PS2", "inchi": "InChI=1S/C8H19O3PS2/c1-4-10-12(9,11-5-2)14-8-7-13-6-3/h4-8H2,1-3H3", "iupacName": "1-(2-diethoxyphosphorylsulfanylethylsulfanyl)ethane", "pubchem": "24723", "smiles": "CCOP(=O)(OCC)SCCSCC", "inchikey": "GRPRVIYRYGLIJU-UHFFFAOYSA-N", "seeAlso": "compound:24723", "altLabel": "demeton-s", "closeMatch": [ "wise:CAS_126-75-0", "concept:GRPRVIYRYGLIJU-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_126-75-0", "concept:GRPRVIYRYGLIJU-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_126-75-0", "concept:GRPRVIYRYGLIJU-UHFFFAOYSA-N" ], "notation": "demtnS", "prefLabel": "demeton-S", "semanticRelation": [ "wise:CAS_126-75-0", "concept:GRPRVIYRYGLIJU-UHFFFAOYSA-N" ] }, { "id": "concept:GRSQYISVQKPZCW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "598-77-6", "formula": "C3H5Cl3", "inchi": "InChI=1S/C3H5Cl3/c1-2(4)3(5)6/h2-3H,1H3", "iupacName": "1,1,2-TRICHLOROPROPANE", "pubchem": "11733", "smiles": "CC(C(Cl)Cl)Cl", "inchikey": "GRSQYISVQKPZCW-UHFFFAOYSA-N", "seeAlso": "compound:11733", "inScheme": "conceptscheme:chemische_stof", "notation": "112TClC3a", "prefLabel": "1,1,2-trichloorpropaan" }, { "id": "concept:GRWFGVWFFZKLTI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "102640-64-2", "103657-08-5", "2437-95-8", "25766-18-1", "39388-04-0", "39423-40-0", "50815-61-7", "53569-35-0", "56833-58-0", "57762-87-5", "67762-73-6", "68411-25-6", "72510-05-5", "80-56-8" ], "formula": "C10H16", "inchi": "InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3", "iupacName": "4,7,7-trimethylbicyclo[3.1.1]hept-3-ene", "pubchem": "6654", "smiles": "CC1=CCC2CC1C2(C)C", "inchikey": "GRWFGVWFFZKLTI-UHFFFAOYSA-N", "seeAlso": "compound:6654", "inScheme": "conceptscheme:chemische_stof", "notation": "apnn", "prefLabel": "alfa-pineen" }, { "id": "concept:GRYLNZFGIOXLOG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12507-77-6", "218625-70-8", "68412-17-9", "7697-37-2", "78989-43-2" ], "formula": "HNO3", "inchi": "InChI=1S/HNO3/c2-1(3)4/h(H,2,3,4)", "iupacName": "Nitric acid", "pubchem": "944", "smiles": "[N+](=O)(O)[O-]", "inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N", "seeAlso": "compound:944", "inScheme": "conceptscheme:chemische_stof", "notation": "HNO3", "prefLabel": "salpeterzuur" }, { "id": "concept:GSDSWSVVBLHKDQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "82419-36-1", "83380-47-6", "85344-55-4" ], "formula": "C18H20FN3O4", "inchi": "InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)", "iupacName": "7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid", "pubchem": "4583", "smiles": "CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O", "inchikey": "GSDSWSVVBLHKDQ-UHFFFAOYSA-N", "seeAlso": "compound:4583", "inScheme": "conceptscheme:chemische_stof", "notation": "ofxcne", "prefLabel": "ofloxacine" }, { "id": "concept:GSEJCLTVZPLZKY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "102-71-6", "105655-27-4", "126068-67-5", "20261-61-4", "36549-53-8", "36549-54-9", "36549-55-0", "36659-79-7", "64114-46-1" ], "formula": "C6H15NO3", "inchi": "InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2", "iupacName": "['2-(bis(2-hydroxyethynyl)amino)ethynol', '2-(bis(2-hydroxyethyl)amino)ethanol']", "pubchem": "7618", "smiles": "C(CO)N(CCO)CCO", "inchikey": "GSEJCLTVZPLZKY-UHFFFAOYSA-N", "seeAlso": "compound:7618", "inScheme": "conceptscheme:chemische_stof", "notation": "TC2olAe", "prefLabel": "triethanolamine" }, { "id": "concept:GSNZNZUNAJCHDO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3408-97-7", "formula": "C9H11BrN2O", "inchi": "InChI=1S/C9H11BrN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)", "iupacName": "3-(4-bromophenyl)-1,1-dimethylurea", "pubchem": "18870", "smiles": "CN(C)C(=O)NC1=CC=C(C=C1)Br", "inchikey": "GSNZNZUNAJCHDO-UHFFFAOYSA-N", "seeAlso": "compound:18870", "inScheme": "conceptscheme:chemische_stof", "notation": "brmrn", "prefLabel": "bromuron" }, { "id": "concept:GSWAOPJLTADLTN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11104-93-1", "11129-69-4" ], "formula": "H3NO", "inchi": "InChI=1S/H3NO/c1-2/h1H3", "iupacName": "oxidoazanium", "pubchem": "160954", "smiles": "[NH3+][O-]", "inchikey": "GSWAOPJLTADLTN-UHFFFAOYSA-N", "comment": [ " 'NOX als som van stikstofmonoxide (NO) en stikstofdioxide (NO2)'", "VLAR II (D2) 'stikstofoxiden (NOx)'", "VLAR II (D4) 'stikstofoxiden (uitgedrukt in NO2)'", "VLAR II (D5) 'stikstofoxiden, uitgedrukt in NO2' 'stikstofoxiden (NOx), uitgedrukt als NO2' 'NOx, uitgedrukt als NO2' 'NOx''", "VLAR II bijl. 2.5.3. 'stikstofoxiden'", "VLAR II bijl. 4.4.2 'stikstofoxiden (stikstofmonoxide en stikstofdioxide), uitgedrukt als stikstofdioxide'", "VLAR III (D3) 'stikstofmonoxide (NO) en stikstofdioxide (NO2), uitgedrukt in NO2'", "VLAR III (D3, diverse art) 'NOx'", "VLAR III (D3, diverse art) 'NOx, uitgedrukt als NO2'" ], "seeAlso": "compound:160954", "altLabel": "stikstofoxiden (NOx), uitgedrukt als NO2", "definition": "stikstofoxiden (stikstofmonoxide en stikstofdioxide), uitgedrukt als NO2(def VLAR II, D1: stikstofoxiden: de som van stikstofmonoxide en stikstofdioxide, uitgedrukt als stikstofdioxide (NO2))", "inScheme": "conceptscheme:chemische_stof", "note": "stikstofoxiden (stikstofmonoxide en stikstofdioxide), uitgedrukt als NO2(def VLAR II, D1: stikstofoxiden: de som van stikstofmonoxide en stikstofdioxide, uitgedrukt als stikstofdioxide (NO2))", "prefLabel": "stikstofoxiden (nox), uitgedrukt als no2" }, { "id": "concept:GTCAXTIRRLKXRU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "598-55-0", "formula": "C2H5NO2", "inchi": "InChI=1S/C2H5NO2/c1-5-2(3)4/h1H3,(H2,3,4)", "iupacName": "Methyl carbamate", "pubchem": "11722", "smiles": "COC(=O)N", "inchikey": "GTCAXTIRRLKXRU-UHFFFAOYSA-N", "seeAlso": "compound:11722", "inScheme": "conceptscheme:chemische_stof", "notation": "C1ycbmt", "prefLabel": "methylcarbamaat" }, { "id": "concept:GTDQGKWDWVUKTI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "27941-88-4", "551-93-9" ], "formula": "C8H9NO", "inchi": "InChI=1S/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3", "iupacName": "1-(2-aminophenyl)ethanone", "pubchem": "11086", "smiles": "CC(=O)C1=CC=CC=C1N", "inchikey": "GTDQGKWDWVUKTI-UHFFFAOYSA-N", "seeAlso": "compound:11086", "inScheme": "conceptscheme:chemische_stof", "notation": "2Aoactfnn", "prefLabel": "2-aminoacetofenon" }, { "id": "concept:GTKRZJVAXAQBMB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "30614-22-3", "formula": "C10H16N4O2", "inchi": "InChI=1S/C10H16N4O2/c1-6-7(2)12-9(11-3)13-8(6)16-10(15)14(4)5/h1-5H3,(H,11,12,13)", "iupacName": "(5,6-dimethyl-2-methylaminopyrimidin-4-yl) N,N-dimethylcarbamate", "pubchem": "93139", "smiles": "CC1=C(N=C(N=C1OC(=O)N(C)C)NC)C", "inchikey": "GTKRZJVAXAQBMB-UHFFFAOYSA-N", "seeAlso": "compound:93139", "inScheme": "conceptscheme:chemische_stof", "notation": "pirmcdC1y", "prefLabel": "pirimicarb-desmethyl" }, { "id": "concept:GTRSAMFYSUBAGN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "101551-02-4", "6145-73-9" ], "formula": "C9H18Cl3O4P", "inchi": "InChI=1S/C9H18Cl3O4P/c1-7(10)4-14-17(13,15-5-8(2)11)16-6-9(3)12/h7-9H,4-6H2,1-3H3", "iupacName": "Tris(2-chloropropyl) phosphate", "pubchem": "22522", "smiles": "CC(COP(=O)(OCC(C)Cl)OCC(C)Cl)Cl", "inchikey": "GTRSAMFYSUBAGN-UHFFFAOYSA-N", "seeAlso": "compound:22522", "inScheme": "conceptscheme:chemische_stof", "notation": "1C3ol2ClPO4", "prefLabel": "1-propanol-2-chloorfosfaat" }, { "id": "concept:GTVWRXDRKAHEAD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "78-42-2", "formula": "C24H51O4P", "inchi": "InChI=1S/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3", "iupacName": "['Tris(2-ethylhexyl) phosphate', 'tris(2-ethylhexoxy)-hydroxyphosphanium']", "pubchem": "6537", "smiles": "CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC", "inchikey": "GTVWRXDRKAHEAD-UHFFFAOYSA-N", "seeAlso": "compound:6537", "inScheme": "conceptscheme:chemische_stof", "notation": "tris2C2yC6yP", "prefLabel": "tris(2-ethylhexyl)fosfaat" }, { "id": "concept:GTZCKTIZOGTWQO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "6552-13-2", "formula": "C10H15O5PS", "inchi": "InChI=1S/C10H15O5PS/c1-8-7-9(5-6-10(8)17(4)12)15-16(11,13-2)14-3/h5-7H,1-4H3", "iupacName": "dimethyl (3-methyl-4-methylsulfinylphenyl) phosphate", "pubchem": "23047", "smiles": "CC1=C(C=CC(=C1)OP(=O)(OC)OC)S(=O)C", "inchikey": "GTZCKTIZOGTWQO-UHFFFAOYSA-N", "seeAlso": "compound:23047", "inScheme": "conceptscheme:chemische_stof", "notation": "fentoOosfOxd", "prefLabel": "fenthion-oxon-sulfoxide" }, { "id": "concept:GUAWMXYQZKVRCW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "611-21-2", "formula": "C8H11N", "inchi": "InChI=1S/C8H11N/c1-7-5-3-4-6-8(7)9-2/h3-6,9H,1-2H3", "iupacName": "N,2-Dimethylaniline", "pubchem": "69137", "smiles": "CC1=CC=CC=C1NC", "inchikey": "GUAWMXYQZKVRCW-UHFFFAOYSA-N", "seeAlso": "compound:69137", "altLabel": "n,2-dimethylaniline", "inScheme": "conceptscheme:chemische_stof", "notation": "N2DC1yAn", "prefLabel": "N,2-dimethylaniline" }, { "id": "concept:GUBGYTABKSRVRQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "13360-52-6", "16462-44-5", "528-50-7", "63-42-3", "69-79-4" ], "formula": "C12H22O11", "inchi": "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2", "iupacName": "2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol", "pubchem": "294", "smiles": "C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O", "inchikey": "GUBGYTABKSRVRQ-UHFFFAOYSA-N", "seeAlso": "compound:294", "inScheme": "conceptscheme:chemische_stof", "notation": "lactse", "prefLabel": "lactose" }, { "id": "concept:GUCVJGMIXFAOAE-OUBTZVSYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14681-63-1", "formula": "Nb", "inchi": "InChI=1S/Nb/i1+1", "iupacName": "niobium-94", "pubchem": "115134", "smiles": "[Nb]", "inchikey": "GUCVJGMIXFAOAE-OUBTZVSYSA-N", "seeAlso": "compound:115134", "inScheme": "conceptscheme:chemische_stof", "notation": "Nb94", "prefLabel": "niobium 94" }, { "id": "concept:GUCVJGMIXFAOAE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "26842-13-7", "7440-03-1" ], "formula": "Nb", "inchi": "InChI=1S/Nb", "iupacName": "NIOBIUM", "pubchem": "23936", "smiles": "[Nb]", "inchikey": "GUCVJGMIXFAOAE-UHFFFAOYSA-N", "seeAlso": "compound:23936", "inScheme": "conceptscheme:chemische_stof", "notation": "Nb", "prefLabel": "niobium" }, { "id": "concept:GUMCAKKKNKYFEB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "636-30-6", "formula": "C6H4Cl3N", "inchi": "InChI=1S/C6H4Cl3N/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,10H2", "iupacName": "2,4,5-Trichloroaniline", "pubchem": "12487", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)N", "inchikey": "GUMCAKKKNKYFEB-UHFFFAOYSA-N", "seeAlso": "compound:12487", "inScheme": "conceptscheme:chemische_stof", "notation": "245TClAn", "prefLabel": "2,4,5-trichlooraniline" }, { "id": "concept:GUTLYIVDDKVIGB-BJUDXGSMSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13981-38-9", "formula": "Co", "inchi": "InChI=1S/Co/i1-1", "iupacName": "cobalt-58", "pubchem": "104844", "smiles": "[Co]", "inchikey": "GUTLYIVDDKVIGB-BJUDXGSMSA-N", "seeAlso": "compound:104844", "inScheme": "conceptscheme:chemische_stof", "notation": "Co58", "prefLabel": "kobalt 58" }, { "id": "concept:GUTLYIVDDKVIGB-OIOBTWANSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14093-03-9", "formula": "Co", "inchi": "InChI=1S/Co/i1-3", "iupacName": "cobalt-56", "pubchem": "166998", "smiles": "[Co]", "inchikey": "GUTLYIVDDKVIGB-OIOBTWANSA-N", "seeAlso": "compound:166998", "inScheme": "conceptscheme:chemische_stof", "notation": "Co56", "prefLabel": "kobalt 56" }, { "id": "concept:GUTLYIVDDKVIGB-OUBTZVSYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "10198-40-0", "formula": "Co", "inchi": "InChI=1S/Co/i1+1", "iupacName": "cobalt-60", "pubchem": "61492", "smiles": "[Co]", "inchikey": "GUTLYIVDDKVIGB-OUBTZVSYSA-N", "seeAlso": "compound:61492", "inScheme": "conceptscheme:chemische_stof", "notation": "Co60", "prefLabel": "kobalt 60" }, { "id": "concept:GUTLYIVDDKVIGB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "16610-75-6", "7440-48-4" ], "formula": "Co", "inchi": "InChI=1S/Co", "iupacName": "Cobalt", "pubchem": "104730", "smiles": "[Co]", "inchikey": "GUTLYIVDDKVIGB-UHFFFAOYSA-N", "comment": [ "VLAR II D5 'kobalt en kobaltverbindingen, uitgedrukt als kobalt (Co)'", "VLAR II bijl. 4.4.2 'kobalt en zijn verbindingen, uitgedrukt in Co'", "VLAR III (D3) 'Kobalt en kobaltverbindingen, uitgedrukt als kobalt (Co)'", "VLAR III (D3, diverse art) 'Co'" ], "seeAlso": "compound:104730", "altLabel": [ "kobalt (Co)", "kobalt" ], "closeMatch": [ "wise:CAS_7440-48-4", "concept:GUTLYIVDDKVIGB-UHFFFAOYSA-N" ], "definition": "kobalt en kobaltverbindingen, uitgedrukt als kobalt (Co)", "exactMatch": [ "wise:CAS_7440-48-4", "concept:GUTLYIVDDKVIGB-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_7440-48-4", "concept:GUTLYIVDDKVIGB-UHFFFAOYSA-N" ], "notation": "Co", "note": "kobalt en kobaltverbindingen, uitgedrukt als kobalt (Co)", "prefLabel": "Kobalt", "semanticRelation": [ "wise:CAS_7440-48-4", "concept:GUTLYIVDDKVIGB-UHFFFAOYSA-N" ] }, { "id": "concept:GUTLYIVDDKVIGB-YPZZEJLDSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13981-50-5", "formula": "Co", "inchi": "InChI=1S/Co/i1-2", "iupacName": "cobalt-57", "pubchem": "104851", "smiles": "[Co]", "inchikey": "GUTLYIVDDKVIGB-YPZZEJLDSA-N", "seeAlso": "compound:104851", "inScheme": "conceptscheme:chemische_stof", "notation": "Co57", "prefLabel": "kobalt 57" }, { "id": "concept:GUUHFMWKWLOQMM-NTCAYCPXSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "101-86-0", "formula": "C15H20O", "inchi": "InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3/b15-12+", "iupacName": "['2-(phenylmethylidene)octanal', '(2E)-2-(phenylmethylidene)octanal']", "pubchem": "1550884", "smiles": "CCCCCCC(=CC1=CC=CC=C1)C=O", "inchikey": "GUUHFMWKWLOQMM-NTCAYCPXSA-N", "seeAlso": "compound:1550884", "inScheme": "conceptscheme:chemische_stof", "notation": "aC6ycinnAh", "prefLabel": "alfa-hexylcinnamaldehyde" }, { "id": "concept:GUVLYNGULCJVDO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "759-94-4", "formula": "C9H19NOS", "inchi": "InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3", "iupacName": "S-ethyl (dipropylamino)methanethioate", "pubchem": "12968", "smiles": "CCCN(CCC)C(=O)SCC", "inchikey": "GUVLYNGULCJVDO-UHFFFAOYSA-N", "seeAlso": "compound:12968", "inScheme": "conceptscheme:chemische_stof", "notation": "EPTC", "prefLabel": "ethyldipropylthiocarbamaat" }, { "id": "concept:GUVRBAGPIYLISA-OUBTZVSYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13982-00-8", "formula": "Ta", "inchi": "InChI=1S/Ta/i1+1", "iupacName": "tantalum-182", "pubchem": "161013", "smiles": "[Ta]", "inchikey": "GUVRBAGPIYLISA-OUBTZVSYSA-N", "seeAlso": "compound:161013", "inScheme": "conceptscheme:chemische_stof", "notation": "Ta182", "prefLabel": "tantalum 182" }, { "id": "concept:GUVRBAGPIYLISA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "7440-25-7", "formula": "Ta", "inchi": "InChI=1S/Ta", "iupacName": "TANTALUM", "pubchem": "23956", "smiles": "[Ta]", "inchikey": "GUVRBAGPIYLISA-UHFFFAOYSA-N", "seeAlso": "compound:23956", "inScheme": "conceptscheme:chemische_stof", "notation": "Ta", "prefLabel": "tantalium" }, { "id": "concept:GUVUOGQBMYCBQP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "7226-23-5", "formula": "C6H12N2O", "inchi": "InChI=1S/C6H12N2O/c1-7-4-3-5-8(2)6(7)9/h3-5H2,1-2H3", "iupacName": "1,3-dimethyl-1,3-diazinan-2-one", "pubchem": "81646", "smiles": "CN1CCCN(C1=O)C", "inchikey": "GUVUOGQBMYCBQP-UHFFFAOYSA-N", "seeAlso": "compound:81646", "altLabel": "1,3-dimethyl-3,4,5,6-tetrahydro-2(1h)-pyrimidinon", "inScheme": "conceptscheme:chemische_stof", "notation": "13DC1yT4H21H", "prefLabel": "1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinon" }, { "id": "concept:GUYMMHOQXYZMJQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "102-27-2", "formula": "C9H13N", "inchi": "InChI=1S/C9H13N/c1-3-10-9-6-4-5-8(2)7-9/h4-7,10H,3H2,1-2H3", "iupacName": "N-Ethyl-3-methylaniline", "pubchem": "7603", "smiles": "CCNC1=CC=CC(=C1)C", "inchikey": "GUYMMHOQXYZMJQ-UHFFFAOYSA-N", "seeAlso": "compound:7603", "altLabel": "n-ethyl-3-methylaniline", "inScheme": "conceptscheme:chemische_stof", "notation": "NC2y3C1yAn", "prefLabel": "N-ethyl-3-methylaniline" }, { "id": "concept:GVEDOIATHPCYGS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "612-75-9", "formula": "C14H14", "inchi": "InChI=1S/C14H14/c1-11-5-3-7-13(9-11)14-8-4-6-12(2)10-14/h3-10H,1-2H3", "iupacName": "1-methyl-3-(3-methylphenyl)benzene", "pubchem": "11931", "smiles": "CC1=CC(=CC=C1)C2=CC=CC(=C2)C", "inchikey": "GVEDOIATHPCYGS-UHFFFAOYSA-N", "seeAlso": "compound:11931", "inScheme": "conceptscheme:chemische_stof", "notation": "33DC1ybiFy", "prefLabel": "3,3'-dimethylbifenyl" }, { "id": "concept:GVEPBJHOBDJJJI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "206-44-0", "76774-50-0" ], "formula": "C16H10", "inchi": "InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H", "iupacName": "FLUORANTHENE", "pubchem": "9154", "smiles": "C1=CC=C2C(=C1)C3=CC=CC4=C3C2=CC=C4", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "seeAlso": "compound:9154", "altLabel": [ "fluoranteen", "fluorantheen" ], "closeMatch": [ "wise:CAS_206-44-0", "concept:GVEPBJHOBDJJJI-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_206-44-0", "concept:GVEPBJHOBDJJJI-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_206-44-0", "concept:GVEPBJHOBDJJJI-UHFFFAOYSA-N" ], "notation": "Flu", "prefLabel": "fluorantheen (b)", "semanticRelation": [ "wise:CAS_206-44-0", "concept:GVEPBJHOBDJJJI-UHFFFAOYSA-N" ] }, { "id": "concept:GVGLGOZIDCSQPN-PVHGPHFFSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "2078-90-2", "561-27-3" ], "formula": "C21H23NO5", "inchi": "InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1", "iupacName": "[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate", "pubchem": "5462328", "smiles": "CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC(=O)C)CCN3C", "inchikey": "GVGLGOZIDCSQPN-PVHGPHFFSA-N", "seeAlso": "compound:5462328", "inScheme": "conceptscheme:chemische_stof", "notation": "Dactmfne", "prefLabel": "diacetylmorfine" }, { "id": "concept:GVGYEFKIHJTNQZ-CLRIEMFWSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "519-09-5", "formula": "C16H19NO4", "inchi": "InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11?,12?,13-,14+/m0/s1", "iupacName": "(2R,3S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid", "pubchem": "442997", "smiles": "CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O", "inchikey": "GVGYEFKIHJTNQZ-CLRIEMFWSA-N", "seeAlso": "compound:442997", "inScheme": "conceptscheme:chemische_stof", "notation": "benzyegnne", "prefLabel": "benzoylecgonine" }, { "id": "concept:GVJHHUAWPYXKBD-IEOSBIPESA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10191-41-0", "11105-14-9", "1406-18-4", "16826-11-2", "181591-70-8", "25094-97-7", "4072-33-7", "59-02-9" ], "formula": "C29H50O2", "inchi": "InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1", "iupacName": "(2R)-2,5,7,8-TETRAMETHYL-2-[(4R,8R)-4,8,12-TRIMETHYLTRIDECYL]CHROMAN-6-OL", "pubchem": "14985", "smiles": "CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C", "inchikey": "GVJHHUAWPYXKBD-IEOSBIPESA-N", "seeAlso": "compound:14985", "altLabel": "alfa-tocoferol (Vitamine E)", "inScheme": "conceptscheme:chemische_stof", "notation": "atcfrl", "prefLabel": "alfa-tocoferol (vitamine e)" }, { "id": "concept:GVYLCNUFSHDAAW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12557-88-9", "12707-43-6", "12766-04-0", "20594-49-4", "2385-85-5", "56449-78-6" ], "formula": "C10Cl12", "inchi": "InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18", "iupacName": "1,2,3,4,5,5,6,7,8,9,10,10-dodecachloropentacyclo[5.3.0.02,6.03,9.04,8]decane", "pubchem": "16945", "smiles": "C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "GVYLCNUFSHDAAW-UHFFFAOYSA-N", "seeAlso": "compound:16945", "closeMatch": [ "wise:CAS_2385-85-5", "concept:GVYLCNUFSHDAAW-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_2385-85-5", "concept:GVYLCNUFSHDAAW-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_2385-85-5", "concept:GVYLCNUFSHDAAW-UHFFFAOYSA-N" ], "notation": "mirx", "prefLabel": "mirex", "semanticRelation": [ "wise:CAS_2385-85-5", "concept:GVYLCNUFSHDAAW-UHFFFAOYSA-N" ] }, { "id": "concept:GWESVXSMPKAFAS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "696-29-7", "formula": "C9H18", "inchi": "InChI=1S/C9H18/c1-8(2)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3", "iupacName": "propan-2-ylcyclohexane", "pubchem": "12763", "smiles": "CC(C)C1CCCCC1", "inchikey": "GWESVXSMPKAFAS-UHFFFAOYSA-N", "seeAlso": "compound:12763", "inScheme": "conceptscheme:chemische_stof", "notation": "iC3yccC6a", "prefLabel": "isopropylcyclohexaan" }, { "id": "concept:GWEVSGVZZGPLCZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "101239-53-6", "116788-85-3", "12000-59-8", "12036-20-3", "12701-76-7", "12767-65-6", "12789-63-8", "1309-63-3", "1317-70-0", "1317-80-2", "1344-29-2", "13463-67-7", "185323-71-1", "185828-91-5", "188357-76-8", "188357-79-1", "195740-11-5", "221548-98-7", "224963-00-2", "246178-32-5", "252962-41-7", "37230-92-5", "37230-94-7", "37230-95-8", "37230-96-9", "39320-58-6", "39360-64-0", "39379-02-7", "55068-84-3", "55068-85-4", "62338-64-1", "98084-96-9" ], "formula": "O2Ti", "inchi": "InChI=1S/2O.Ti", "iupacName": "dioxotitanium", "pubchem": "26042", "smiles": "O=[Ti]=O", "inchikey": "GWEVSGVZZGPLCZ-UHFFFAOYSA-N", "seeAlso": "compound:26042", "inScheme": "conceptscheme:chemische_stof", "notation": "TiO2", "prefLabel": "titaandioxide" }, { "id": "concept:GWHCXVQVJPWHRF-KTKRTIGZSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "506-37-6", "formula": "C24H46O2", "inchi": "InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/b10-9-", "iupacName": "(Z)-tetracos-15-enoic acid", "pubchem": "5281120", "smiles": "CCCCCCCCC=CCCCCCCCCCCCCCC(=O)O", "inchikey": "GWHCXVQVJPWHRF-KTKRTIGZSA-N", "seeAlso": "compound:5281120", "inScheme": "conceptscheme:chemische_stof", "notation": "c15C24ezr", "prefLabel": "cis-15-tetracoseenzuur" }, { "id": "concept:GWHJZXXIDMPWGX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "95-36-3", "95-63-6" ], "formula": "C9H12", "inchi": "InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3", "iupacName": "1,2,4-Trimethylbenzene", "pubchem": "7247", "smiles": "CC1=CC(=C(C=C1)C)C", "inchikey": "GWHJZXXIDMPWGX-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2 'trimethylbenzeen'", "seeAlso": "compound:7247", "closeMatch": [ "wise:CAS_95-63-6", "concept:GWHJZXXIDMPWGX-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_95-63-6", "concept:GWHJZXXIDMPWGX-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_95-63-6", "concept:GWHJZXXIDMPWGX-UHFFFAOYSA-N" ], "notation": "124TC1yBen", "prefLabel": "1,2,4-trimethylbenzeen", "semanticRelation": [ "wise:CAS_95-63-6", "concept:GWHJZXXIDMPWGX-UHFFFAOYSA-N" ] }, { "id": "concept:GWLKCPXYBLCEKC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "32768-54-0", "formula": "C7H6Cl2", "inchi": "InChI=1S/C7H6Cl2/c1-5-3-2-4-6(8)7(5)9/h2-4H,1H3", "iupacName": "1,2-dichloro-3-methylbenzene", "pubchem": "34702", "smiles": "CC1=C(C(=CC=C1)Cl)Cl", "inchikey": "GWLKCPXYBLCEKC-UHFFFAOYSA-N", "seeAlso": "compound:34702", "inScheme": "conceptscheme:chemische_stof", "notation": "23DClTol", "prefLabel": "2,3-dichloortolueen" }, { "id": "concept:GWLLTEXUIOFAFE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "24157-81-1", "formula": "C16H20", "inchi": "InChI=1S/C16H20/c1-11(2)13-5-7-16-10-14(12(3)4)6-8-15(16)9-13/h5-12H,1-4H3", "iupacName": "2,6-di(propan-2-yl)naphthalene", "pubchem": "32241", "smiles": "CC(C)C1=CC2=C(C=C1)C=C(C=C2)C(C)C", "inchikey": "GWLLTEXUIOFAFE-UHFFFAOYSA-N", "seeAlso": "compound:32241", "inScheme": "conceptscheme:chemische_stof", "notation": "26DiC3yNaf", "prefLabel": "2,6-diisopropylnaftaleen" }, { "id": "concept:GWXLDORMOJMVQZ-BJUDXGSMSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13982-30-4", "formula": "Ce", "inchi": "InChI=1S/Ce/i1-1", "iupacName": "cerium-139", "pubchem": "166969", "smiles": "[Ce]", "inchikey": "GWXLDORMOJMVQZ-BJUDXGSMSA-N", "seeAlso": "compound:166969", "inScheme": "conceptscheme:chemische_stof", "notation": "Ce139", "prefLabel": "cerium 139" }, { "id": "concept:GWXLDORMOJMVQZ-OUBTZVSYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13967-74-3", "formula": "Ce", "inchi": "InChI=1S/Ce/i1+1", "iupacName": "cerium-141", "pubchem": "104814", "smiles": "[Ce]", "inchikey": "GWXLDORMOJMVQZ-OUBTZVSYSA-N", "seeAlso": "compound:104814", "inScheme": "conceptscheme:chemische_stof", "notation": "Ce141", "prefLabel": "cerium 141" }, { "id": "concept:GWXLDORMOJMVQZ-RNFDNDRNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14762-78-8", "formula": "Ce", "inchi": "InChI=1S/Ce/i1+4", "iupacName": "cerium-144", "pubchem": "26874", "smiles": "[Ce]", "inchikey": "GWXLDORMOJMVQZ-RNFDNDRNSA-N", "seeAlso": "compound:26874", "inScheme": "conceptscheme:chemische_stof", "notation": "Ce144", "prefLabel": "cerium 144" }, { "id": "concept:GWXLDORMOJMVQZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "110123-49-4", "196959-41-8", "7440-45-1" ], "formula": "Ce", "inchi": "InChI=1S/Ce", "iupacName": "CERIUM", "pubchem": "23974", "smiles": "[Ce]", "inchikey": "GWXLDORMOJMVQZ-UHFFFAOYSA-N", "seeAlso": "compound:23974", "inScheme": "conceptscheme:chemische_stof", "notation": "Ce", "prefLabel": "cerium" }, { "id": "concept:GWYFCOCPABKNJV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "35915-22-1", "503-74-2", "92634-50-9" ], "formula": "C5H10O2", "inchi": "InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)", "iupacName": "3-Methylbutanoic acid", "pubchem": "10430", "smiles": "CC(C)CC(=O)O", "inchikey": "GWYFCOCPABKNJV-UHFFFAOYSA-N", "seeAlso": "compound:10430", "inScheme": "conceptscheme:chemische_stof", "notation": "ivlrazr", "prefLabel": "iso-valeriaanzuur" }, { "id": "concept:GXAMYUGOODKVRM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "467-69-6", "formula": "C14H10O3", "inchi": "InChI=1S/C14H10O3/c15-13(16)14(17)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,17H,(H,15,16)", "iupacName": "9-Hydroxyfluorene-9-carboxylic acid", "pubchem": "10087", "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3C2(C(=O)O)O", "inchikey": "GXAMYUGOODKVRM-UHFFFAOYSA-N", "seeAlso": "compound:10087", "inScheme": "conceptscheme:chemische_stof", "notation": "flurnl", "prefLabel": "flurenol" }, { "id": "concept:GXDHCNNESPLIKD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "31394-54-4", "591-76-4" ], "formula": "C7H16", "inchi": "InChI=1S/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3", "iupacName": "2-Methylhexane", "pubchem": "11582", "smiles": "CCCCC(C)C", "inchikey": "GXDHCNNESPLIKD-UHFFFAOYSA-N", "seeAlso": "compound:11582", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1yC6a", "prefLabel": "2-methylhexaan" }, { "id": "concept:GXNNLIMMEXHBKV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "38379-99-6", "formula": "C12H5Cl5", "inchi": "InChI=1S/C12H5Cl5/c13-6-1-2-8(14)7(5-6)11-9(15)3-4-10(16)12(11)17/h1-5H", "iupacName": 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"type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "126-98-7", "25067-61-2" ], "formula": "C4H5N", "inchi": "InChI=1S/C4H5N/c1-4(2)3-5/h1H2,2H3", "iupacName": "2-methylprop-2-enenitrile", "pubchem": "31368", "smiles": "CC(=C)C#N", "inchikey": "GYCMBHHDWRMZGG-UHFFFAOYSA-N", "seeAlso": "compound:31368", "inScheme": "conceptscheme:chemische_stof", "notation": "C1yaclntl", "prefLabel": "methyl-acrylonitril" }, { "id": "concept:GYFAGKUZYNFMBN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "191-24-2", "formula": "C22H12", "inchi": "InChI=1S/C22H12/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18/h1-12H", "iupacName": "hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene", "pubchem": "9117", "smiles": "C1=CC2=C3C(=C1)C4=CC=CC5=C4C6=C(C=C5)C=CC(=C36)C=C2", "inchikey": "GYFAGKUZYNFMBN-UHFFFAOYSA-N", "seeAlso": "compound:9117", "altLabel": [ "benzo(g,h,i)peryleen (b)", "benzo(g,h,i)peryleen", "benzo(ghi)peryleen" ], "closeMatch": [ "wise:CAS_191-24-2", "concept:GYFAGKUZYNFMBN-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_191-24-2", "concept:GYFAGKUZYNFMBN-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_191-24-2", "concept:GYFAGKUZYNFMBN-UHFFFAOYSA-N" ], "notation": "BghiPe", "prefLabel": "benzo(g,h,i)pery-leen", "semanticRelation": [ "wise:CAS_191-24-2", "concept:GYFAGKUZYNFMBN-UHFFFAOYSA-N" ] }, { "id": "concept:GYHFUZHODSMOHU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "124-19-6", "75718-12-6" ], "formula": "C9H18O", "inchi": "InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3", "iupacName": "Nonanal", "pubchem": "31289", "smiles": "CCCCCCCCC=O", "inchikey": "GYHFUZHODSMOHU-UHFFFAOYSA-N", "seeAlso": "compound:31289", "inScheme": "conceptscheme:chemische_stof", "notation": "C9al", "prefLabel": "nonanal" }, { "id": "concept:GYHNNYVSQQEPJS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "15091-79-9", "7440-55-3" ], "formula": "Ga", "inchi": "InChI=1S/Ga", "iupacName": "GALLIUM", "pubchem": "5360835", "smiles": "[Ga]", "inchikey": "GYHNNYVSQQEPJS-UHFFFAOYSA-N", "seeAlso": "compound:5360835", "inScheme": "conceptscheme:chemische_stof", "notation": "Ga", "prefLabel": "gallium" }, { "id": "concept:GYKSIQWGEZQNEA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "94410-07-8", "formula": "C8H17Sn+3", "inchi": "InChI=1S/C8H17.Sn/c1-3-5-7-8-6-4-2;/h1,3-8H2,2H3;/q;+3", "iupacName": "octyltin", "pubchem": "185342", "smiles": "CCCCCCCC[Sn+3]", "inchikey": "GYKSIQWGEZQNEA-UHFFFAOYSA-N", "seeAlso": "compound:185342", "inScheme": "conceptscheme:chemische_stof", "notation": "MC8ySn", "prefLabel": "monooctyltin (kation)" }, { "id": "concept:GYSSRZJIHXQEHQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "5234-68-4", "formula": "C12H13NO2S", "inchi": "InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)", "iupacName": "2-METHYL-N-PHENYL-5,6-DIHYDRO-1,4-OXATHIINE-3-CARBOXAMIDE", "pubchem": "21307", "smiles": "CC1=C(SCCO1)C(=O)NC2=CC=CC=C2", "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N", "seeAlso": "compound:21307", "inScheme": "conceptscheme:chemische_stof", "notation": "carbOxn", "prefLabel": "carboxin" }, { "id": "concept:GYVGXEWAOAAJEU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "99-97-8", "formula": "C9H13N", "inchi": "InChI=1S/C9H13N/c1-8-4-6-9(7-5-8)10(2)3/h4-7H,1-3H3", "iupacName": "N,N,4-Trimethylaniline", "pubchem": "7471", "smiles": "CC1=CC=C(C=C1)N(C)C", "inchikey": "GYVGXEWAOAAJEU-UHFFFAOYSA-N", "seeAlso": "compound:7471", "altLabel": "n,n,4-trimethylaniline", "inScheme": "conceptscheme:chemische_stof", "notation": "NN4TC1yAn", "prefLabel": "N,N,4-trimethylaniline" }, { "id": "concept:GZCGUPFRVQAUEE-SLPGGIOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "19030-38-7", "28823-03-2", "815-92-9", "9050-36-6" ], "formula": "C6H12O6", "inchi": "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1", "iupacName": "(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal", "pubchem": "107526", "smiles": "C(C(C(C(C(C=O)O)O)O)O)O", "inchikey": "GZCGUPFRVQAUEE-SLPGGIOYSA-N", "seeAlso": "compound:107526", "inScheme": "conceptscheme:chemische_stof", "notation": "maltdtne", "prefLabel": "maltodextrine" }, { "id": "concept:GZCRRIHWUXGPOV-OUBTZVSYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13981-29-8", "formula": "Tb", "inchi": "InChI=1S/Tb/i1+1", "iupacName": "terbium-160", "pubchem": "161008", "smiles": "[Tb]", "inchikey": "GZCRRIHWUXGPOV-OUBTZVSYSA-N", "seeAlso": "compound:161008", "inScheme": "conceptscheme:chemische_stof", "notation": "Tb160", "prefLabel": "terbium 160" }, { "id": "concept:GZCRRIHWUXGPOV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "110424-82-3", "7440-27-9" ], "formula": "Tb", "inchi": "InChI=1S/Tb", "iupacName": "TERBIUM", "pubchem": "23958", "smiles": "[Tb]", "inchikey": "GZCRRIHWUXGPOV-UHFFFAOYSA-N", "seeAlso": "compound:23958", "inScheme": "conceptscheme:chemische_stof", "notation": "Tb", "prefLabel": "terbium" }, { "id": "concept:GZJNBGYLANALSV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2487-01-6", "formula": "C13H16N2O6", "inchi": "InChI=1S/C13H16N2O6/c1-7-9(14(17)18)6-10(15(19)20)12(21-8(2)16)11(7)13(3,4)5/h6H,1-5H3", "iupacName": "(2-tert-butyl-3-methyl-4,6-dinitrophenyl) acetate", "pubchem": "17212", "smiles": "CC1=C(C(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])OC(=O)C)C(C)(C)C", "inchikey": "GZJNBGYLANALSV-UHFFFAOYSA-N", "seeAlso": "compound:17212", "inScheme": "conceptscheme:chemische_stof", "notation": "medntactt", "prefLabel": "medinoterbacetaat" }, { "id": "concept:GZUXJHMPEANEGY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "74-83-9", "formula": "CH3Br", "inchi": "InChI=1S/CH3Br/c1-2/h1H3", "iupacName": "Bromomethane", "pubchem": "6323", "smiles": "CBr", "inchikey": "GZUXJHMPEANEGY-UHFFFAOYSA-N", "seeAlso": "compound:6323", "closeMatch": [ "wise:CAS_74-83-9", "concept:GZUXJHMPEANEGY-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_74-83-9", "concept:GZUXJHMPEANEGY-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_74-83-9", "concept:GZUXJHMPEANEGY-UHFFFAOYSA-N" ], "notation": "BrC1a", "prefLabel": "broommethaan", "semanticRelation": [ "wise:CAS_74-83-9", "concept:GZUXJHMPEANEGY-UHFFFAOYSA-N" ] }, { "id": "concept:HAMGRBXTJNITHG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "30108-95-3", "624-83-9" ], "formula": "C2H3NO", "inchi": "InChI=1S/C2H3NO/c1-3-2-4/h1H3", "iupacName": "methylimino-oxomethane", "pubchem": "12228", "smiles": "CN=C=O", "inchikey": "HAMGRBXTJNITHG-UHFFFAOYSA-N", "seeAlso": "compound:12228", "inScheme": "conceptscheme:chemische_stof", "notation": "C1yicnt", "prefLabel": "methylisocyanaat" }, { "id": "concept:HAORKNGNJCEJBX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "121552-61-2", "formula": "C14H15N3", "inchi": "InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)", "iupacName": "4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine", "pubchem": "86367", "smiles": "CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3", 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"conceptscheme:chemische_stof", "notation": "BbFle", "prefLabel": "benzo(b)fluoreen" }, { "id": "concept:HAPOVYFOVVWLRS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "77-67-8", "formula": "C7H11NO2", "inchi": "InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)", "iupacName": "3-Ethyl-3-methylpyrrolidine-2,5-dione", "pubchem": "3291", "smiles": "CCC1(CC(=O)NC1=O)C", "inchikey": "HAPOVYFOVVWLRS-UHFFFAOYSA-N", "seeAlso": "compound:3291", "inScheme": "conceptscheme:chemische_stof", "notation": "etsimde", "prefLabel": "ethosuximide" }, { "id": "concept:HAWJXYBZNNRMNO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "65907-30-4", "78320-89-5" ], "formula": "C18H26N2O5S", "inchi": "InChI=1S/C18H26N2O5S/c1-6-7-11-23-16(21)19(4)26-20(5)17(22)24-14-10-8-9-13-12-18(2,3)25-15(13)14/h8-10H,6-7,11-12H2,1-5H3", "iupacName": 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"inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_7440-66-6", "concept:HCHKCACWOHOZIP-UHFFFAOYSA-N" ], "notation": "Zn", "prefLabel": "zink", "semanticRelation": [ "wise:CAS_7440-66-6", "concept:HCHKCACWOHOZIP-UHFFFAOYSA-N" ] }, { "id": "concept:HCJLVWUMMKIQIM-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "131-52-2", "formula": "C6Cl5NaO", "inchi": "InChI=1S/C6HCl5O.Na/c7-1-2(8)4(10)6(12)5(11)3(1)9;/h12H;/q;+1/p-1", "iupacName": "sodium 2,3,4,5,6-pentachlorophenolate", "pubchem": "8568", "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[O-].[Na+]", "inchikey": "HCJLVWUMMKIQIM-UHFFFAOYSA-M", "seeAlso": "compound:8568", "inScheme": "conceptscheme:chemische_stof", "notation": "NaPeClfnt", "prefLabel": "natriumpentachloorfenaat" }, { "id": "concept:HCRWJJJUKUVORR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1014-69-3", "formula": "C8H15N5S", "inchi": "InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13)", "iupacName": "N'-methyl-6-methylsulfanyl-N-propan-2-yl-1,3,5-triazine-2,4-diamine", "pubchem": "13904", "smiles": "CC(C)NC1=NC(=NC(=N1)NC)SC", "inchikey": "HCRWJJJUKUVORR-UHFFFAOYSA-N", "seeAlso": "compound:13904", "closeMatch": [ "wise:CAS_1014-69-3", "concept:HCRWJJJUKUVORR-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_1014-69-3", "concept:HCRWJJJUKUVORR-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_1014-69-3", "concept:HCRWJJJUKUVORR-UHFFFAOYSA-N" ], "notation": "desmtn", "prefLabel": "desmetryn", "semanticRelation": [ "wise:CAS_1014-69-3", "concept:HCRWJJJUKUVORR-UHFFFAOYSA-N" ] }, { "id": "concept:HCTVWSOKIJULET-LQDWTQKMSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "132-98-9", "8059-73-2", "87-08-1" ], "formula": "C16H17KN2O5S", "inchi": "InChI=1S/C16H18N2O5S.K/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11-,12+,14-;/m1./s1", "iupacName": "potassium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate", "pubchem": "8605", "smiles": "CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)[O-])C.[K+]", "inchikey": "HCTVWSOKIJULET-LQDWTQKMSA-M", "seeAlso": "compound:8605", "altLabel": "penicilline V", "inScheme": "conceptscheme:chemische_stof", "notation": "penclnV", "prefLabel": "penicilline v" }, { "id": "concept:HCTWZIFNBBCVGM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "7421-93-4", "formula": "C12H8Cl6O", "inchi": "InChI=1S/C12H8Cl6O/c13-8-5-3(2-19)1-4-6(5)9(14,12(8,17)18)11(16)7(4)10(8,11)15/h2-7H,1H2", "iupacName": "3,4,5,6,6,7-hexachloropentacyclo[6.3.0.02,4.03,7.05,9]undecane-10-carbaldehyde", "pubchem": "522524", "smiles": "C1C(C2C3C1C4C5(C2(C(C3(C45Cl)Cl)(Cl)Cl)Cl)Cl)C=O", "inchikey": "HCTWZIFNBBCVGM-UHFFFAOYSA-N", "seeAlso": "compound:522524", "altLabel": "endrinaldehyde", "inScheme": "conceptscheme:chemische_stof", "notation": "endAh", "prefLabel": "endrin aldehyde" }, { "id": "concept:HCWPIIXVSYCSAN-BJUDXGSMSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13981-53-8", "formula": "Ra", "inchi": "InChI=1S/Ra/i1-1", "iupacName": "radium-225", "pubchem": "6336607", "smiles": "[Ra]", "inchikey": "HCWPIIXVSYCSAN-BJUDXGSMSA-N", "seeAlso": "compound:6336607", "inScheme": "conceptscheme:chemische_stof", "notation": "Ra225", "prefLabel": "radium 225" }, { "id": "concept:HCWPIIXVSYCSAN-NJFSPNSNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15262-20-1", "formula": "Ra", "inchi": "InChI=1S/Ra/i1+2", "iupacName": "radium-228", "pubchem": "6328553", "smiles": "[Ra]", "inchikey": "HCWPIIXVSYCSAN-NJFSPNSNSA-N", "seeAlso": "compound:6328553", "inScheme": "conceptscheme:chemische_stof", "notation": "Ra228", "prefLabel": "radium 228" }, { "id": "concept:HCWPIIXVSYCSAN-OIOBTWANSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15623-45-7", "formula": "Ra", "inchi": "InChI=1S/Ra/i1-3", "iupacName": "radium-223", "pubchem": "6335825", "smiles": "[Ra]", "inchikey": "HCWPIIXVSYCSAN-OIOBTWANSA-N", "seeAlso": "compound:6335825", "inScheme": "conceptscheme:chemische_stof", "notation": "Ra223", "prefLabel": "radium 223" }, { "id": "concept:HCWPIIXVSYCSAN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "13982-63-3", "7440-14-4" ], "formula": "Ra", "inchi": "InChI=1S/Ra", "iupacName": "RADIUM", "pubchem": "6328144", "smiles": "[Ra]", "inchikey": "HCWPIIXVSYCSAN-UHFFFAOYSA-N", "seeAlso": "compound:6328144", "altLabel": "radium", "inScheme": "conceptscheme:chemische_stof", "notation": [ "Ra", "Ra226" ], "prefLabel": "radium 226" }, { "id": "concept:HCWPIIXVSYCSAN-YPZZEJLDSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13233-32-4", "formula": "Ra", "inchi": "InChI=1S/Ra/i1-2", "iupacName": "radium-224", "pubchem": "6328538", "smiles": "[Ra]", "inchikey": "HCWPIIXVSYCSAN-YPZZEJLDSA-N", "seeAlso": "compound:6328538", "inScheme": "conceptscheme:chemische_stof", "notation": "Ra224", "prefLabel": "radium 224" }, { "id": "concept:HCWZEPKLWVAEOV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "35693-99-3", "formula": "C12H6Cl4", "inchi": "InChI=1S/C12H6Cl4/c13-7-1-3-11(15)9(5-7)10-6-8(14)2-4-12(10)16/h1-6H", "iupacName": "1,4-dichloro-2-(2,5-dichlorophenyl)benzene", "pubchem": "37248", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl", "inchikey": "HCWZEPKLWVAEOV-UHFFFAOYSA-N", "seeAlso": 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"concept:HDHLIWCXDDZUFH-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_28159-98-0", "concept:HDHLIWCXDDZUFH-UHFFFAOYSA-N" ], "notation": "irgrl", "prefLabel": "irgarol", "semanticRelation": [ "wise:CAS_28159-98-0", "concept:HDHLIWCXDDZUFH-UHFFFAOYSA-N" ] }, { "id": "concept:HDWLUGYOLUHEMN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "61840-20-8", "62655-72-5", "973-21-7" ], "formula": "C14H18N2O7", "inchi": "InChI=1S/C14H18N2O7/c1-5-9(4)11-6-10(15(18)19)7-12(16(20)21)13(11)23-14(17)22-8(2)3/h6-9H,5H2,1-4H3", "iupacName": "(2-butan-2-yl-4,6-dinitrophenyl) propan-2-yl carbonate", "pubchem": "13783", "smiles": "CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)OC(C)C", "inchikey": "HDWLUGYOLUHEMN-UHFFFAOYSA-N", "seeAlso": "compound:13783", "inScheme": "conceptscheme:chemische_stof", "notation": "Dnbtn", "prefLabel": "dinobuton" }, { "id": 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"wise:CAS_67-66-3", "concept:HEDRZPFGACZZDS-UHFFFAOYSA-N" ] }, { "id": "concept:HEFNNWSXXWATRW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "15687-27-1", "58560-75-1" ], "formula": "C13H18O2", "inchi": "InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)", "iupacName": "2-[4-(2-methylpropyl)phenyl]propanoic acid", "pubchem": "3672", "smiles": "CC(C)CC1=CC=C(C=C1)C(C)C(=O)O", "inchikey": "HEFNNWSXXWATRW-UHFFFAOYSA-N", "seeAlso": "compound:3672", "closeMatch": [ "wise:CAS_15687-27-1", "concept:HEFNNWSXXWATRW-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_15687-27-1", "concept:HEFNNWSXXWATRW-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_15687-27-1", "concept:HEFNNWSXXWATRW-UHFFFAOYSA-N" ], "notation": "ibpfn", "prefLabel": "ibuprofen", "semanticRelation": [ "wise:CAS_15687-27-1", "concept:HEFNNWSXXWATRW-UHFFFAOYSA-N" ] }, { "id": "concept:HEMHJVSKTPXQMS-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1310-73-2", "8012-01-9" ], "formula": "HNaO", "inchi": "InChI=1S/Na.H2O/h;1H2/q+1;/p-1", "iupacName": "SODIUM HYDROXIDE", "pubchem": "14798", "smiles": "[OH-].[Na+]", "inchikey": "HEMHJVSKTPXQMS-UHFFFAOYSA-M", "seeAlso": "compound:14798", "inScheme": "conceptscheme:chemische_stof", "notation": "NaOH", "prefLabel": "natriumhydroxide" }, { "id": "concept:HEMJJKBWTPKOJG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "25812-30-0", "formula": "C15H22O3", "inchi": "InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)", "iupacName": "5-(2,5-Dimethylphenoxy)-2,2-dimethylpentanoic acid", "pubchem": "3463", "smiles": "CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O", "inchikey": "HEMJJKBWTPKOJG-UHFFFAOYSA-N", "seeAlso": "compound:3463", "inScheme": "conceptscheme:chemische_stof", "notation": "gemfbzl", "prefLabel": "gemfibrozil" }, { "id": "concept:HERSSAVMHCMYSQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "56403-09-9", "formula": "C12H22N2O2", "inchi": "InChI=1S/C12H22N2O2/c15-11-7-3-1-5-9-13-12(16)8-4-2-6-10-14-11/h1-10H2,(H,13,16)(H,14,15)", "iupacName": "1,8-Diazacyclotetradecane-2,9-dione", "pubchem": "16", "smiles": "C1CCC(=O)NCCCCCC(=O)NCC1", "inchikey": "HERSSAVMHCMYSQ-UHFFFAOYSA-N", "seeAlso": "compound:16", "inScheme": "conceptscheme:chemische_stof", "notation": "18DazccC14a2", "prefLabel": "1,8-diazacyclotetradecaan-2,9-dion" }, { "id": "concept:HEWDOWUUTBCVJP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "525-37-1", "formula": "C10H8O6S2", "inchi": "InChI=1S/C10H8O6S2/c11-17(12,13)8-4-5-9-7(6-8)2-1-3-10(9)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)", "iupacName": "NAPHTHALENE-1,6-DISULFONIC ACID", "pubchem": "10676", "smiles": "C1=CC2=C(C=CC(=C2)S(=O)(=O)O)C(=C1)S(=O)(=O)O", "inchikey": "HEWDOWUUTBCVJP-UHFFFAOYSA-N", "seeAlso": "compound:10676", "inScheme": "conceptscheme:chemische_stof", "notation": "16NafDsfzr", "prefLabel": "1,6-naftaleendisulfonzuur" }, { "id": "concept:HEWZVZIVELJPQZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "77-76-9", "formula": "C5H12O2", "inchi": "InChI=1S/C5H12O2/c1-5(2,6-3)7-4/h1-4H3", "iupacName": "2,2-Dimethoxypropane", "pubchem": "6495", "smiles": "CC(C)(OC)OC", "inchikey": "HEWZVZIVELJPQZ-UHFFFAOYSA-N", "seeAlso": "compound:6495", "inScheme": "conceptscheme:chemische_stof", "notation": "22DC1oxC3a", "prefLabel": "2,2-dimethoxypropaan" }, { "id": "concept:HEZNVIYQEUHLNI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "29973-13-5", "56729-20-5", "56730-58-6" ], "formula": "C11H15NO2S", "inchi": "InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)", "iupacName": "[2-(ethylsulfanylmethyl)phenyl] N-methylcarbamate", "pubchem": "34766", "smiles": "CCSCC1=CC=CC=C1OC(=O)NC", "inchikey": "HEZNVIYQEUHLNI-UHFFFAOYSA-N", "seeAlso": "compound:34766", "inScheme": "conceptscheme:chemische_stof", "notation": "etofcb", "prefLabel": "ethiofencarb" }, { "id": "concept:HFACYLZERDEVSX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "46310-07-0", "56481-94-8", "92-87-5" ], "formula": "C12H12N2", "inchi": "InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2", "iupacName": "4-(4-aminophenyl)aniline", "pubchem": "7111", "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)N)N", "inchikey": "HFACYLZERDEVSX-UHFFFAOYSA-N", "seeAlso": "compound:7111", "closeMatch": [ "wise:CAS_92-87-5", "concept:HFACYLZERDEVSX-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_92-87-5", "concept:HFACYLZERDEVSX-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_92-87-5", "concept:HFACYLZERDEVSX-UHFFFAOYSA-N" ], "notation": "benzdne", "prefLabel": "benzidine", "semanticRelation": [ "wise:CAS_92-87-5", "concept:HFACYLZERDEVSX-UHFFFAOYSA-N" ] }, { "id": "concept:HFBWPRKWDIRYNX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1912-26-1", "formula": "C9H16ClN5", "inchi": "InChI=1S/C9H16ClN5/c1-4-11-8-12-7(10)13-9(14-8)15(5-2)6-3/h4-6H2,1-3H3,(H,11,12,13,14)", "iupacName": "6-Chloro-N,N,N'-triethyl-1,3,5-triazine-2,4-diamine", "pubchem": "15951", "smiles": "CCNC1=NC(=NC(=N1)Cl)N(CC)CC", "inchikey": "HFBWPRKWDIRYNX-UHFFFAOYSA-N", "seeAlso": "compound:15951", "inScheme": "conceptscheme:chemische_stof", "notation": "Tetzne", "prefLabel": "trietazine" }, { "id": "concept:HFCFJYRLBAANKN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "603-83-8", "formula": "C7H8N2O2", "inchi": "InChI=1S/C7H8N2O2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,8H2,1H3", "iupacName": "2-Methyl-3-nitroaniline", "pubchem": "11783", "smiles": "CC1=C(C=CC=C1[N+](=O)[O-])N", "inchikey": "HFCFJYRLBAANKN-UHFFFAOYSA-N", "seeAlso": "compound:11783", "inScheme": "conceptscheme:chemische_stof", "notation": "2Ao6NO2Tol", "prefLabel": "2-amino-6-nitrotolueen" }, { "id": "concept:HFCYZXMHUIHAQI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "51707-55-2", "formula": "C9H8N4OS", "inchi": "InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14)", "iupacName": "1-phenyl-3-(thiadiazol-5-yl)urea", "pubchem": "40087", "smiles": "C1=CC=C(C=C1)NC(=O)NC2=CN=NS2", "inchikey": "HFCYZXMHUIHAQI-UHFFFAOYSA-N", "seeAlso": "compound:40087", "inScheme": "conceptscheme:chemische_stof", "notation": "thidazrn", "prefLabel": "thidiazuron" }, { "id": "concept:HFDOVSPQVPECFP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "97038-95-4", "formula": "C12H6Br4", "inchi": "InChI=1S/C12H6Br4/c13-7-4-5-8(11(16)6-7)12-9(14)2-1-3-10(12)15/h1-6H", "iupacName": "2,4-dibromo-1-(2,6-dibromophenyl)benzene", "pubchem": "154509", "smiles": "C1=CC(=C(C(=C1)Br)C2=C(C=C(C=C2)Br)Br)Br", "inchikey": "HFDOVSPQVPECFP-UHFFFAOYSA-N", "seeAlso": "compound:154509", "inScheme": "conceptscheme:chemische_stof", "notation": "PBDE51", "prefLabel": "2,2',4,6'-tetrabroomdifenylether" }, { "id": "concept:HFFLGKNGCAIQMO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "75-87-6", "formula": "C2HCl3O", "inchi": "InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H", "iupacName": "2,2,2-Trichloroacetaldehyde", "pubchem": "6407", "smiles": "C(=O)C(Cl)(Cl)Cl", "inchikey": "HFFLGKNGCAIQMO-UHFFFAOYSA-N", "seeAlso": "compound:6407", "inScheme": "conceptscheme:chemische_stof", "notation": "TClC2al", "prefLabel": "trichloorethanal" }, { "id": "concept:HFPZCAJZSCWRBC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "4939-75-7", "99-87-6" ], "formula": "C10H14", "inchi": "InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3", "iupacName": "1-methyl-4-propan-2-ylbenzene", "pubchem": "7463", "smiles": "CC1=CC=C(C=C1)C(C)C", "inchikey": "HFPZCAJZSCWRBC-UHFFFAOYSA-N", "seeAlso": "compound:7463", "altLabel": [ "p-isopropyltolueen", "para-isopropyltolueen" ], "closeMatch": [ "wise:CAS_99-87-6", "concept:HFPZCAJZSCWRBC-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_99-87-6", "concept:HFPZCAJZSCWRBC-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_99-87-6", "concept:HFPZCAJZSCWRBC-UHFFFAOYSA-N" ], "notation": "1iC3y4C1yBen", "prefLabel": "1-isopropyl-4-methyl-benzeen", "semanticRelation": [ "wise:CAS_99-87-6", "concept:HFPZCAJZSCWRBC-UHFFFAOYSA-N" ] }, { "id": "concept:HFZWRUODUSTPEG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "120-83-2", "formula": "C6H4Cl2O", "inchi": "InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H", "iupacName": "2,4-Dichlorophenol", "pubchem": "8449", "smiles": "C1=CC(=C(C=C1Cl)Cl)O", "inchikey": "HFZWRUODUSTPEG-UHFFFAOYSA-N", "seeAlso": "compound:8449", "closeMatch": [ "wise:CAS_120-83-2", "concept:HFZWRUODUSTPEG-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_120-83-2", "concept:HFZWRUODUSTPEG-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_120-83-2", "concept:HFZWRUODUSTPEG-UHFFFAOYSA-N" ], "notation": "24DClFol", "prefLabel": "2,4-dichloorfenol", "semanticRelation": [ "wise:CAS_120-83-2", "concept:HFZWRUODUSTPEG-UHFFFAOYSA-N" ] }, { "id": "concept:HGBOYTHUEUWSSQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "110-62-3", "formula": "C5H10O", "inchi": "InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3", "iupacName": "Pentanal", "pubchem": "8063", "smiles": "CCCCC=O", "inchikey": "HGBOYTHUEUWSSQ-UHFFFAOYSA-N", "seeAlso": "compound:8063", "inScheme": "conceptscheme:chemische_stof", "notation": "C5al", "prefLabel": "pentanal (n-valeraldehyde)" }, { "id": "concept:HGCIXCUEYOPUTN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "110-83-8", "15650-80-3", "33004-06-7", "7493-04-1" ], "formula": "C6H10", "inchi": "InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2", "iupacName": "Cyclohexene", "pubchem": "8079", "smiles": "C1CCC=CC1", "inchikey": "HGCIXCUEYOPUTN-UHFFFAOYSA-N", "seeAlso": "compound:8079", "inScheme": "conceptscheme:chemische_stof", "notation": "cycC6e", "prefLabel": "cyclohexeen" }, { "id": "concept:HGINCPLSRVDWNT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "107-02-8", "25068-14-8", "25314-61-8" ], "formula": "C3H4O", "inchi": "InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2", "iupacName": "prop-2-enal", "pubchem": "7847", "smiles": "C=CC=O", "inchikey": "HGINCPLSRVDWNT-UHFFFAOYSA-N", "seeAlso": "compound:7847", "altLabel": "acroleïne", "inScheme": "conceptscheme:chemische_stof", "notation": "acAh", "prefLabel": "acrylaldehyde" }, { "id": "concept:HGLDOAKPQXAFKI-IGMARMGPSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15765-19-2", "formula": "Cf", "inchi": "InChI=1S/Cf/i1+0", "iupacName": "californium-251", "pubchem": "167416", "smiles": "[Cf]", "inchikey": "HGLDOAKPQXAFKI-IGMARMGPSA-N", "seeAlso": "compound:167416", "inScheme": "conceptscheme:chemische_stof", "notation": "Cf251", "prefLabel": "californium 251" }, { "id": "concept:HGLDOAKPQXAFKI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "22541-43-1", "7440-71-3" ], "formula": "Cf", "inchi": "InChI=1S/Cf", "iupacName": "CALIFORNIUM", "pubchem": "23997", "smiles": "[Cf]", "inchikey": "HGLDOAKPQXAFKI-UHFFFAOYSA-N", "seeAlso": "compound:23997", "inScheme": "conceptscheme:chemische_stof", "notation": "Cf", "prefLabel": "californium" }, { "id": "concept:HGLDOAKPQXAFKI-YPZZEJLDSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15237-97-5", "formula": "Cf", "inchi": "InChI=1S/Cf/i1-2", "iupacName": "californium-249", "pubchem": "105176", "smiles": "[Cf]", "inchikey": "HGLDOAKPQXAFKI-YPZZEJLDSA-N", "seeAlso": "compound:105176", "inScheme": "conceptscheme:chemische_stof", "notation": "Cf249", "prefLabel": "californium 249" }, { "id": "concept:HGMYRFJAJNYBRX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "52663-65-7", "formula": "C12H3Cl7", "inchi": "InChI=1S/C12H3Cl7/c13-4-1-2-5(14)10(17)8(4)9-6(15)3-7(16)11(18)12(9)19/h1-3H", "iupacName": "1,2,3,5-tetrachloro-4-(2,3,6-trichlorophenyl)benzene", "pubchem": "63097", "smiles": "C1=CC(=C(C(=C1Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "HGMYRFJAJNYBRX-UHFFFAOYSA-N", "seeAlso": "compound:63097", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB176", "prefLabel": "2,2',3,3',4,6,6'-heptachloorbifenyl" }, { "id": "concept:HGQSXVKHVMGQRG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "15231-44-4", "94410-05-6" ], "formula": "C16H34Sn", "inchi": "InChI=1S/2C8H17.Sn/c2*1-3-5-7-8-6-4-2;/h2*1,3-8H2,2H3;", "iupacName": "dioctyltin", "pubchem": "27681", "smiles": "CCCCCCCC[Sn]CCCCCCCC", "inchikey": "HGQSXVKHVMGQRG-UHFFFAOYSA-N", "seeAlso": "compound:27681", "altLabel": "dioctyltin (kation)", "inScheme": "conceptscheme:chemische_stof", "notation": "DC8ySn", "prefLabel": "dioctyltin" }, { "id": "concept:HGUFODBRKLSHSI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1746-01-6", "56795-67-6" ], "formula": "C12H4Cl4O2", "inchi": "InChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H", "iupacName": "2,3,7,8-tetrachlorooxanthrene", "pubchem": "15625", "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl", "inchikey": "HGUFODBRKLSHSI-UHFFFAOYSA-N", "comment": [ "VLAR II+ bijlagen", "VLAR III (D3, diverse art) 'dioxinen en furanen'" ], "seeAlso": "compound:15625", "altLabel": [ " 2,3,7,8-tetrachloordibenzodioxine", "2,3,7,8-tetrachloordibenzodioxine (tcdd)", "2,3,7,8-tetrachloordibenzodioxine" ], "closeMatch": [ "wise:CAS_1746-01-6", "concept:HGUFODBRKLSHSI-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_1746-01-6", "concept:HGUFODBRKLSHSI-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_1746-01-6", "concept:HGUFODBRKLSHSI-UHFFFAOYSA-N" ], "notation": "PCDD48", "prefLabel": "2,3,7,8-tetrachloordibenzo-p-dioxine", "semanticRelation": [ "wise:CAS_1746-01-6", "concept:HGUFODBRKLSHSI-UHFFFAOYSA-N" ] }, { "id": "concept:HHEFNVCDPLQQTP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "13777-04-3", "19166-97-3", "222532-79-8", "28499-39-0", "53026-82-7", "7790-98-9", "87110-01-8" ], "formula": "ClH4NO4", "inchi": "InChI=1S/ClHO4.H3N/c2-1(3,4)5;/h(H,2,3,4,5);1H3", "iupacName": "azanium perchlorate", "pubchem": "24639", "smiles": "[NH4+].[O-]Cl(=O)(=O)=O", "inchikey": "HHEFNVCDPLQQTP-UHFFFAOYSA-N", "seeAlso": "compound:24639", "inScheme": "conceptscheme:chemische_stof", "notation": "NH4ClO4", "prefLabel": "ammoniumperchloraat" }, { "id": "concept:HHRACYLRBOUBKM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "124632-41-3", "128994-01-4", "29298-03-1", "3101-60-8", "71281-67-9", "99938-81-5" ], "formula": "C13H18O2", "inchi": "InChI=1S/C13H18O2/c1-13(2,3)10-4-6-11(7-5-10)14-8-12-9-15-12/h4-7,12H,8-9H2,1-3H3", "iupacName": "2-[(4-tert-butylphenoxy)methyl]oxirane", "pubchem": "18360", "smiles": "CC(C)(C)C1=CC=C(C=C1)OCC2CO2", "inchikey": "HHRACYLRBOUBKM-UHFFFAOYSA-N", "seeAlso": "compound:18360", "inScheme": "conceptscheme:chemische_stof", "notation": "4ttC4yFygcdE", "prefLabel": "4-tert-butylfenylglycidylether" }, { "id": "concept:HHUQPWODPBDTLI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "120983-64-4", "formula": "C14H15Cl2N3O", "inchi": "InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2", "iupacName": "2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol", "pubchem": "119361", "smiles": "C1CC1(C(CC2=CC=CC=C2Cl)(CN3C=NC=N3)O)Cl", "inchikey": "HHUQPWODPBDTLI-UHFFFAOYSA-N", "seeAlso": "compound:119361", "inScheme": "conceptscheme:chemische_stof", "notation": "protocnzdto", "prefLabel": "prothioconazol-desthio" }, { "id": "concept:HHXNVASVVVNNDG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "52663-73-7", "formula": "C12H2Cl8", "inchi": "InChI=1S/C12H2Cl8/c13-3-1-2-4(14)7(15)5(3)6-8(16)10(18)12(20)11(19)9(6)17/h1-2H", "iupacName": "1,2,3,4,5-pentachloro-6-(2,3,6-trichlorophenyl)benzene", "pubchem": "40480", "smiles": "C1=CC(=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "HHXNVASVVVNNDG-UHFFFAOYSA-N", "seeAlso": "compound:40480", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB199", "prefLabel": "2,2',3,3',4,5,6,6'-octachloorbifenyl" }, { "id": "concept:HICJAEZEEBOKGV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "173159-57-4", "formula": "C17H20N6O7S", "inchi": "InChI=1S/C17H20N6O7S/c1-23(2)15(25)10-6-5-7-11(18-9-24)14(10)31(27,28)22-17(26)21-16-19-12(29-3)8-13(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)", "iupacName": "2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-3-formamido-N,N-dimethylbenzamide", "pubchem": "213014", "smiles": "CN(C)C(=O)C1=C(C(=CC=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC", "inchikey": "HICJAEZEEBOKGV-UHFFFAOYSA-N", "seeAlso": "compound:213014", "inScheme": "conceptscheme:chemische_stof", "notation": "forasfrn", "prefLabel": "foramsulfuron" }, { "id": "concept:HIHCTGNZNHSZPP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "7149-75-9", "formula": "C7H8ClN", "inchi": "InChI=1S/C7H8ClN/c1-5-4-6(9)2-3-7(5)8/h2-4H,9H2,1H3", "iupacName": "4-Chloro-3-methylaniline", "pubchem": "23536", "smiles": "CC1=C(C=CC(=C1)N)Cl", "inchikey": "HIHCTGNZNHSZPP-UHFFFAOYSA-N", "seeAlso": "compound:23536", "inScheme": "conceptscheme:chemische_stof", "notation": "4Cl3C1yAn", "prefLabel": "4-chloor-3-methylaniline" }, { "id": "concept:HIILBTHBHCLUER-IWQZZHSRSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "13116-57-9", "96-19-5" ], "formula": "C3H3Cl3", "inchi": "InChI=1S/C3H3Cl3/c4-1-3(6)2-5/h1H,2H2/b3-1-", "iupacName": "['(Z)-1,2,3-trichloroprop-1-ene', '1,2,3-trichloroprop-1-ene']", "pubchem": "5370144", "smiles": "C(C(=CCl)Cl)Cl", "inchikey": "HIILBTHBHCLUER-IWQZZHSRSA-N", "seeAlso": "compound:5370144", "inScheme": "conceptscheme:chemische_stof", "notation": "123TClC3e", "prefLabel": "1,2,3-trichloorpropeen" }, { "id": "concept:HJIQVKXMQOLFFS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1330-43-4", "63989-70-8" ], "formula": "B4H14Na2O14", "inchi": "InChI=1S/4B.2Na.7H2O.7O/h;;;;;;7*1H2;;;;;;;/q4*+3;2*+1;;;;;;;;7*-2", "iupacName": "disodium; boron(+3) cation; oxygen(-2) anion; heptahydrate", "pubchem": "3048787", "smiles": "[B+3].[B+3].[B+3].[B+3].O.O.O.O.O.O.O.[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[Na+].[Na+]", "inchikey": "HJIQVKXMQOLFFS-UHFFFAOYSA-N", "seeAlso": "compound:3048787", "inScheme": "conceptscheme:chemische_stof", "notation": "Na2B4O7", "prefLabel": "dinatriumtetraboraat" }, { "id": "concept:HJIUPFPIEBPYIE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "535-89-7", "formula": "C7H10ClN3", "inchi": "InChI=1S/C7H10ClN3/c1-5-4-6(11(2)3)10-7(8)9-5/h4H,1-3H3", "iupacName": "2-chloro-N,N,6-trimethylpyrimidin-4-amine", "pubchem": "10813", "smiles": "CC1=CC(=NC(=N1)Cl)N(C)C", "inchikey": "HJIUPFPIEBPYIE-UHFFFAOYSA-N", "seeAlso": "compound:10813", "inScheme": "conceptscheme:chemische_stof", "notation": "crimdne", "prefLabel": "crimidine" }, { "id": "concept:HJJVPARKXDDIQD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "116255-48-2", "formula": "C13H12BrCl2N3O", "inchi": "InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2", "iupacName": "1-[[4-bromo-2-(2,4-dichlorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole", "pubchem": "3444", "smiles": "C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br", "inchikey": "HJJVPARKXDDIQD-UHFFFAOYSA-N", "seeAlso": "compound:3444", "inScheme": "conceptscheme:chemische_stof", "notation": "bromcnzl", "prefLabel": "bromuconazool" }, { "id": "concept:HJOVHMDZYOCNQW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "78-59-1", "formula": "C9H14O", "inchi": "InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3", "iupacName": "3,5,5-trimethylcyclohex-2-en-1-one", "pubchem": "6544", "smiles": "CC1=CC(=O)CC(C1)(C)C", "inchikey": "HJOVHMDZYOCNQW-UHFFFAOYSA-N", "seeAlso": "compound:6544", "inScheme": "conceptscheme:chemische_stof", "notation": "ifrn", "prefLabel": "isoforon" }, { "id": "concept:HJUFTIJOISQSKQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "72490-01-8", "79127-80-3" ], "formula": "C17H19NO4", "inchi": "InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)", "iupacName": "ethyl N-[2-[4-(phenoxy)phenoxy]ethyl]carbamate", "pubchem": "51605", "smiles": "CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2", "inchikey": "HJUFTIJOISQSKQ-UHFFFAOYSA-N", "seeAlso": "compound:51605", "inScheme": "conceptscheme:chemische_stof", "notation": "fenOxcb", "prefLabel": "fenoxycarb" }, { "id": "concept:HJWLCRVIBGQPNF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "128961-80-8", "300-57-2", "57807-91-7" ], "formula": "C9H10", "inchi": "InChI=1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-5,7-8H,1,6H2", "iupacName": "prop-2-enylbenzene", "pubchem": "9309", "smiles": "C=CCC1=CC=CC=C1", "inchikey": "HJWLCRVIBGQPNF-UHFFFAOYSA-N", "seeAlso": "compound:9309", "inScheme": "conceptscheme:chemische_stof", "notation": "2C3yeBen", "prefLabel": "2-propenylbenzeen" }, { "id": "concept:HKIOYBQGHSTUDB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "133-07-3", "52306-33-9" ], "formula": "C9H4Cl3NO2S", "inchi": "InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H", "iupacName": "2-(trichloromethylsulfanyl)isoindole-1,3-dione", "pubchem": "8607", "smiles": "C1=CC=C2C(=C1)C(=O)N(C2=O)SC(Cl)(Cl)Cl", "inchikey": "HKIOYBQGHSTUDB-UHFFFAOYSA-N", "seeAlso": "compound:8607", "inScheme": "conceptscheme:chemische_stof", "notation": "folpt", "prefLabel": "folpet" }, { "id": "concept:HKOIXWVRNLGFOR-YANNOFPNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "467-15-2", "formula": "C17H19NO3", "inchi": "InChI=1S/C17H19NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2-5,10-12,16,18-19H,6-8H2,1H3/t10?,11-,12?,16?,17+/m1/s1", "iupacName": "(4R,12bS)-9-methoxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol", "pubchem": "5359402", "smiles": "COC1=C2C3=C(CC4C5C3(CCN4)C(O2)C(C=C5)O)C=C1", "inchikey": "HKOIXWVRNLGFOR-YANNOFPNSA-N", "seeAlso": "compound:5359402", "inScheme": "conceptscheme:chemische_stof", "notation": "norcdine", "prefLabel": "norcodeine" }, { "id": "concept:HKPHPIREJKHECO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "23184-66-9", "formula": "C17H26ClNO2", "inchi": "InChI=1S/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3", "iupacName": "N-(Butoxymethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide", "pubchem": "31677", "smiles": "CCCCOCN(C1=C(C=CC=C1CC)CC)C(=O)CCl", "inchikey": "HKPHPIREJKHECO-UHFFFAOYSA-N", "seeAlso": "compound:31677", "inScheme": "conceptscheme:chemische_stof", "notation": "butCl", "prefLabel": "butachloor" }, { "id": "concept:HLBLWEWZXPIGSM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "101-80-4", "121509-79-3" ], "formula": "C12H12N2O", "inchi": "InChI=1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2", "iupacName": "4-(4-aminophenoxy)aniline", "pubchem": "7579", "smiles": "C1=CC(=CC=C1N)OC2=CC=C(C=C2)N", "inchikey": "HLBLWEWZXPIGSM-UHFFFAOYSA-N", "seeAlso": "compound:7579", "inScheme": "conceptscheme:chemische_stof", "notation": "44DAoDFyEtr", "prefLabel": "4,4'-diaminodifenylether" }, { "id": "concept:HLZCHRAMVPCKDU-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1982-69-0", "formula": "C8H5Cl2NaO3", "inchi": "InChI=1S/C8H6Cl2O3.Na/c1-13-7-5(10)3-2-4(9)6(7)8(11)12;/h2-3H,1H3,(H,11,12);/q;+1/p-1", "iupacName": "Sodium 3,6-dichloro-2-methoxybenzoate", "pubchem": "16119", "smiles": "COC1=C(C=CC(=C1C(=O)[O-])Cl)Cl.[Na+]", "inchikey": "HLZCHRAMVPCKDU-UHFFFAOYSA-M", "seeAlso": "compound:16119", "inScheme": "conceptscheme:chemische_stof", "notation": "DcbNazt", "prefLabel": "dicamba-natriumzout" }, { "id": "concept:HLZKNKRTKFSKGZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "112-72-1", "126339-59-1", "126339-60-4", "150138-88-8", "179607-28-4", "52439-75-5", "60650-34-2", "63393-82-8", "67762-30-5", "67762-41-8", "67762-42-9", "68002-95-9", "68333-80-2", "68855-56-1", "71750-71-5", "75782-87-5", "8032-14-2" ], "formula": "C14H30O", "inchi": "InChI=1S/C14H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-14H2,1H3", "iupacName": "tetradecan-1-ol", "pubchem": "8209", "smiles": "CCCCCCCCCCCCCCO", "inchikey": "HLZKNKRTKFSKGZ-UHFFFAOYSA-N", "seeAlso": "compound:8209", "inScheme": "conceptscheme:chemische_stof", "notation": "1C14ol", "prefLabel": "1-tetradecanol" }, { "id": "concept:HMBBJSKXDBUNNT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "59080-40-9", "67774-32-7" ], "formula": "C12H4Br6", "inchi": "InChI=1S/C12H4Br6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H", "iupacName": "1,2,4-tribromo-5-(2,4,5-tribromophenyl)benzene", "pubchem": "42948", "smiles": "C1=C(C(=CC(=C1Br)Br)Br)C2=CC(=C(C=C2Br)Br)Br", "inchikey": "HMBBJSKXDBUNNT-UHFFFAOYSA-N", "seeAlso": "compound:42948", "inScheme": "conceptscheme:chemische_stof", "notation": "PBB153", "prefLabel": "2,2',4,4',5,5'-hexabroombifenyl" }, { "id": "concept:HMIBKHHNXANVHR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "62850-32-2", "formula": "C13H19NO2S", "inchi": "InChI=1S/C13H19NO2S/c1-14(2)13(15)17-11-7-6-10-16-12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3", "iupacName": "S-[4-(phenoxy)butyl] dimethylaminomethanethioate", "pubchem": "44178", "smiles": "CN(C)C(=O)SCCCCOC1=CC=CC=C1", "inchikey": "HMIBKHHNXANVHR-UHFFFAOYSA-N", "seeAlso": "compound:44178", "inScheme": "conceptscheme:chemische_stof", "notation": "gentocb", "prefLabel": "fenothiocarb" }, { "id": "concept:HMMGMWAXVFQUOA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "104986-37-0", "556-67-2", "83874-62-8" ], "formula": "C8H24O4Si4", "inchi": "InChI=1S/C8H24O4Si4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1-8H3", "iupacName": "2,2,4,4,6,6,8,8-octamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane", "pubchem": "11169", "smiles": "C[Si]1(O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)C", "inchikey": "HMMGMWAXVFQUOA-UHFFFAOYSA-N", "seeAlso": "compound:11169", "inScheme": "conceptscheme:chemische_stof", "notation": "OcC1yccT4slx", "prefLabel": "octamethylcyclotetrasiloxaan" }, { "id": "concept:HMNKTRSOROOSPP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "620-17-7", "formula": "C8H10O", "inchi": "InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3", "iupacName": "3-Ethylphenol", "pubchem": "12101", "smiles": "CCC1=CC(=CC=C1)O", "inchikey": "HMNKTRSOROOSPP-UHFFFAOYSA-N", "seeAlso": "compound:12101", "inScheme": "conceptscheme:chemische_stof", "notation": "3C2yFol", "prefLabel": "3-ethylfenol" }, { "id": "concept:HMSWAIKSFDFLKN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "630-01-3", "formula": "C26H54", "inchi": "InChI=1S/C26H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3", "iupacName": "HEXACOSANE", "pubchem": "12407", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCC", "inchikey": "HMSWAIKSFDFLKN-UHFFFAOYSA-N", "seeAlso": "compound:12407", "inScheme": "conceptscheme:chemische_stof", "notation": "C26a", "prefLabel": "hexacosaan" }, { "id": "concept:HNDLJIIQWDVRRI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "778-83-6", "formula": "C9H7Cl3O3", "inchi": "InChI=1S/C9H7Cl3O3/c1-4(9(13)14)15-8-6(11)2-5(10)3-7(8)12/h2-4H,1H3,(H,13,14)", "iupacName": "2-(2,4,6-trichlorophenoxy)propanoic acid", "pubchem": "248472", "smiles": "CC(C(=O)O)OC1=C(C=C(C=C1Cl)Cl)Cl", "inchikey": "HNDLJIIQWDVRRI-UHFFFAOYSA-N", "seeAlso": "compound:248472", "inScheme": "conceptscheme:chemische_stof", "notation": "2246TClfOxpp", "prefLabel": "2-(2,4,6-trichloorfenoxy)propion zuur" }, { "id": "concept:HNJBEVLQSNELDL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "22580-55-8", "616-45-5" ], "formula": "C4H7NO", "inchi": "InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)", "iupacName": "pyrrolidin-2-one", "pubchem": "12025", "smiles": "C1CC(=O)NC1", "inchikey": "HNJBEVLQSNELDL-UHFFFAOYSA-N", "seeAlso": "compound:12025", "inScheme": "conceptscheme:chemische_stof", "notation": "2prldn", "prefLabel": "2-pyrrolidon" }, { "id": "concept:HNRMPXKDFBEGFZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "75-83-2", "formula": "C6H14", "inchi": "InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3", "iupacName": "2,2-Dimethylbutane", "pubchem": "6403", "smiles": "CCC(C)(C)C", "inchikey": "HNRMPXKDFBEGFZ-UHFFFAOYSA-N", "seeAlso": "compound:6403", "inScheme": "conceptscheme:chemische_stof", "notation": "DC1yC4a", "prefLabel": "dimethylbutaan" }, { "id": "concept:HNXNKTMIVROLTK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14433-76-2", "formula": "C12H25NO", "inchi": "InChI=1S/C12H25NO/c1-4-5-6-7-8-9-10-11-12(14)13(2)3/h4-11H2,1-3H3", "iupacName": "N,N-Dimethyldecanamide", "pubchem": "26690", "smiles": "CCCCCCCCCC(=O)N(C)C", "inchikey": "HNXNKTMIVROLTK-UHFFFAOYSA-N", "seeAlso": "compound:26690", "altLabel": "N,N-dimethyldecanamide", "inScheme": "conceptscheme:chemische_stof", "notation": "NNDC1yC10aAd", "prefLabel": "n,n-dimethyldecanamide" }, { "id": "concept:HNZUNIKWNYHEJJ-FMIVXFBMSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "3796-70-1", "68228-05-7", "689-67-8" ], "formula": "C13H22O", "inchi": "InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+", "iupacName": "['(5E)-6,10-dimethylundeca-5,9-dien-2-one', '6,10-Dimethylundeca-5,9-dien-2-one']", "pubchem": "1549778", "smiles": "CC(=CCCC(=CCCC(=O)C)C)C", "inchikey": "HNZUNIKWNYHEJJ-FMIVXFBMSA-N", "seeAlso": "compound:1549778", "inScheme": "conceptscheme:chemische_stof", "notation": "tganactn", "prefLabel": "trans-geranylaceton" }, { "id": "concept:HOBAELRKJCKHQD-QNEBEIHSSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1783-84-2", "formula": "C20H34O2", "inchi": "InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-", "iupacName": "(8Z,11Z,14Z)-icosa-8,11,14-trienoic acid", "pubchem": "5280581", "smiles": "CCCCCC=CCC=CCC=CCCCCCCC(=O)O", "inchikey": "HOBAELRKJCKHQD-QNEBEIHSSA-N", "seeAlso": "compound:5280581", "inScheme": "conceptscheme:chemische_stof", "notation": "c81114C20aTz", "prefLabel": "cis-8,11,14-eicosatrieenzuur" }, { "id": "concept:HOERQTQCTISLFR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "29104-30-1", "formula": "C18H18ClNO5", "inchi": "InChI=1S/C18H18ClNO5/c1-4-20(25-18(22)12-8-6-5-7-9-12)17(21)15-14(23-2)11-10-13(19)16(15)24-3/h5-11H,4H2,1-3H3", "iupacName": "[(3-chloro-2,6-dimethoxybenzoyl)-ethylamino] benzoate", "pubchem": "34475", "smiles": "CCN(C(=O)C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2", "inchikey": "HOERQTQCTISLFR-UHFFFAOYSA-N", "seeAlso": "compound:34475", "inScheme": "conceptscheme:chemische_stof", "notation": "benzxmt", "prefLabel": "benzoximaat" }, { "id": "concept:HOKKPVIRMVDYPB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "111988-49-9", "formula": "C10H9ClN4S", "inchi": "InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2", "iupacName": "[3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide", "pubchem": "115224", "smiles": "C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl", "inchikey": "HOKKPVIRMVDYPB-UHFFFAOYSA-N", "seeAlso": "compound:115224", "closeMatch": [ "wise:CAS_111988-49-9", "concept:HOKKPVIRMVDYPB-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_111988-49-9", "concept:HOKKPVIRMVDYPB-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_111988-49-9", "concept:HOKKPVIRMVDYPB-UHFFFAOYSA-N" ], "notation": "thiacpd", "prefLabel": "thiacloprid", "semanticRelation": [ "wise:CAS_111988-49-9", "concept:HOKKPVIRMVDYPB-UHFFFAOYSA-N" ] }, { "id": "concept:HOLGXWDGCVTMTB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1454-80-4", "formula": "C12H12N2", "inchi": "InChI=1S/C12H12N2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H,13-14H2", "iupacName": "2-(2-aminophenyl)aniline", "pubchem": "15075", "smiles": "C1=CC=C(C(=C1)C2=CC=CC=C2N)N", "inchikey": "HOLGXWDGCVTMTB-UHFFFAOYSA-N", "seeAlso": "compound:15075", "inScheme": "conceptscheme:chemische_stof", "notation": "obenzdne", "prefLabel": "o-benzidine" }, { "id": "concept:HOLHYSJJBXSLMV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "87-65-0", "formula": "C6H4Cl2O", "inchi": "InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H", "iupacName": "2,6-Dichlorophenol", "pubchem": "6899", "smiles": "C1=CC(=C(C(=C1)Cl)O)Cl", "inchikey": "HOLHYSJJBXSLMV-UHFFFAOYSA-N", "seeAlso": "compound:6899", "closeMatch": [ "wise:CAS_87-65-0", "concept:HOLHYSJJBXSLMV-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_87-65-0", "concept:HOLHYSJJBXSLMV-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_87-65-0", "concept:HOLHYSJJBXSLMV-UHFFFAOYSA-N" ], "notation": "26DClFol", "prefLabel": "2,6-dichloorfenol", "semanticRelation": [ "wise:CAS_87-65-0", "concept:HOLHYSJJBXSLMV-UHFFFAOYSA-N" ] }, { "id": "concept:HOMGKSMUEGBAAB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "36341-88-5", "3778-73-2", "66849-33-0", "66849-34-1", "84711-20-6" ], "formula": "C7H15Cl2N2O2P", "inchi": "InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)", "iupacName": "['(2S)-N,3-bis(2-chloroethyl)-2-oxo-1-oxa-3-aza-2$l^{5}-phosphacyclohexan-2-amine', 'N,3-bis(2-chloroethyl)-2-oxo-1-oxa-3-aza-2$l^{5}-phosphacyclohexan-2-amine', '(2R)-N,3-bis(2-chloroethyl)-2-oxo-1-oxa-3-aza-2$l^{5}-phosphacyclohexan-2-amine', 'N,3-bis(2-chloroethyl)-2-hydroxy-1,3,2-oxazaphosphinan-2-ium-2-amine']", "pubchem": "3690", "smiles": "C1CN(P(=O)(OC1)NCCCl)CCCl", "inchikey": "HOMGKSMUEGBAAB-UHFFFAOYSA-N", "seeAlso": "compound:3690", "inScheme": "conceptscheme:chemische_stof", "notation": "iffAd", "prefLabel": "ifosfamide" }, { "id": "concept:HOPMUCXYRNOABF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "52663-74-8", "formula": "C12H3Cl7", "inchi": "InChI=1S/C12H3Cl7/c13-4-1-5(9(16)7(14)2-4)6-3-8(15)11(18)12(19)10(6)17/h1-3H", "iupacName": "1,2,3,4-tetrachloro-5-(2,3,5-trichlorophenyl)benzene", "pubchem": "40481", "smiles": "C1=C(C=C(C(=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "HOPMUCXYRNOABF-UHFFFAOYSA-N", "seeAlso": "compound:40481", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB172", "prefLabel": "2,2',3,3',4,5,5'-heptachloorbifenyl" }, { "id": "concept:HOPRIFATEWRIEO-YSKRITFZSA-J", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "116675-43-5", "179472-56-1", "2602-46-2" ], "formula": "C32H20N6Na4O14S4", "inchi": "InChI=1S/C32H24N6O14S4.4Na/c33-23-13-21(53(41,42)43)9-17-11-25(55(47,48)49)29(31(39)27(17)23)37-35-19-5-1-15(2-6-19)16-3-7-20(8-4-16)36-38-30-26(56(50,51)52)12-18-10-22(54(44,45)46)14-24(34)28(18)32(30)40;;;;/h1-14,35-36H,33-34H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;/q;4*+1/p-4/b37-29+,38-30+;;;;", "iupacName": "tetrasodium (3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3,6-disulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate", "pubchem": "9570116", "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)NN=C3C(=CC4=C(C3=O)C(=CC(=C4)S(=O)(=O)[O-])N)S(=O)(=O)[O-])NN=C5C(=CC6=C(C5=O)C(=CC(=C6)S(=O)(=O)[O-])N)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]", "inchikey": "HOPRIFATEWRIEO-YSKRITFZSA-J", "seeAlso": "compound:9570116", "altLabel": "C.I. Direct Blue 6", "inScheme": "conceptscheme:chemische_stof", "notation": "cidbe6", "prefLabel": "c.i. direct blue 6" }, { "id": "concept:HOQADATXFBOEGG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "103982-06-5", "103982-07-6", "25311-71-1", "52907-24-1", "61711-63-5" ], "formula": "C15H24NO4PS", "inchi": "InChI=1S/C15H24NO4PS/c1-6-18-21(22,16-11(2)3)20-14-10-8-7-9-13(14)15(17)19-12(4)5/h7-12H,6H2,1-5H3,(H,16,22)", "iupacName": "propan-2-yl 2-[ethoxy-(propan-2-ylamino)phosphinothioyl]oxybenzoate", "pubchem": "32872", "smiles": "CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C", "inchikey": "HOQADATXFBOEGG-UHFFFAOYSA-N", "seeAlso": "compound:32872", "inScheme": "conceptscheme:chemische_stof", "notation": "iffs", "prefLabel": "isofenfos" }, { "id": "concept:HORNXRXVQWOLPJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "108-43-0", "formula": "C6H5ClO", "inchi": "InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H", "iupacName": "3-Chlorophenol", "pubchem": "7933", "smiles": "C1=CC(=CC(=C1)Cl)O", "inchikey": "HORNXRXVQWOLPJ-UHFFFAOYSA-N", "seeAlso": "compound:7933", "closeMatch": [ "wise:CAS_108-43-0", "concept:HORNXRXVQWOLPJ-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_108-43-0", "concept:HORNXRXVQWOLPJ-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_108-43-0", "concept:HORNXRXVQWOLPJ-UHFFFAOYSA-N" ], "notation": "3ClFol", "prefLabel": "3-chloorfenol", "semanticRelation": [ "wise:CAS_108-43-0", "concept:HORNXRXVQWOLPJ-UHFFFAOYSA-N" ] }, { "id": "concept:HOXINJBQVZWYGZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12684-28-5", "13356-08-6", "57547-75-8" ], "formula": "C60H78OSn2", "inchi": "InChI=1S/6C10H13.O.2Sn/c6*1-10(2,3)9-7-5-4-6-8-9;;;/h6*4-8H,1H2,2-3H3;;;", "iupacName": "tris(2-methyl-2-phenylpropyl)-tris(2-methyl-2-phenylpropyl)stannyloxystannane", "pubchem": "16683004", "smiles": "CC(C)(C[Sn](CC(C)(C)C1=CC=CC=C1)(CC(C)(C)C2=CC=CC=C2)O[Sn](CC(C)(C)C3=CC=CC=C3)(CC(C)(C)C4=CC=CC=C4)CC(C)(C)C5=CC=CC=C5)C6=CC=CC=C6", "inchikey": "HOXINJBQVZWYGZ-UHFFFAOYSA-N", "seeAlso": "compound:16683004", "closeMatch": [ "wise:CAS_13356-08-6", "concept:HOXINJBQVZWYGZ-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_13356-08-6", "concept:HOXINJBQVZWYGZ-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_13356-08-6", "concept:HOXINJBQVZWYGZ-UHFFFAOYSA-N" ], "notation": "fenbtSnO", "prefLabel": "fenbutatinoxide", "semanticRelation": [ "wise:CAS_13356-08-6", "concept:HOXINJBQVZWYGZ-UHFFFAOYSA-N" ] }, { "id": "concept:HPFDGTFXAVIVTH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "109201-64-1", "1335-22-4", "20324-33-8" ], "formula": "C10H22O4", "inchi": "InChI=1S/C10H22O4/c1-8(11)5-13-10(3)7-14-9(2)6-12-4/h8-11H,5-7H2,1-4H3", "iupacName": "1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-ol", "pubchem": "30111", "smiles": "CC(COC(C)COC(C)COC)O", "inchikey": "HPFDGTFXAVIVTH-UHFFFAOYSA-N", "seeAlso": "compound:30111", "inScheme": "conceptscheme:chemische_stof", "notation": "TC3yegcC1yEt", "prefLabel": "tripropyleenglycolmonomethylether" }, { "id": "concept:HPFVBGJFAYZEBE-ZLQWOROUSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "58-20-8", "formula": "C27H40O3", "inchi": "InChI=1S/C27H40O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h17-18,21-24H,3-16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1", "iupacName": "[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate", "pubchem": "441404", "smiles": "CC12CCC3C(C1CCC2OC(=O)CCC4CCCC4)CCC5=CC(=O)CCC35C", "inchikey": "HPFVBGJFAYZEBE-ZLQWOROUSA-N", "seeAlso": "compound:441404", "inScheme": "conceptscheme:chemische_stof", "notation": "testtrcpont", "prefLabel": "testosteron cypionaat" }, { "id": "concept:HPHUVLMMVZITSG-ZCFIWIBFSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "102767-28-2", "formula": "C8H14N2O2", "inchi": "InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1", "iupacName": "(2R)-2-(2-oxopyrrolidin-1-yl)butanamide", "pubchem": "441341", "smiles": "CCC(C(=O)N)N1CCCC1=O", "inchikey": "HPHUVLMMVZITSG-ZCFIWIBFSA-N", "seeAlso": "compound:441341", "inScheme": "conceptscheme:chemische_stof", "notation": "levtrctm", "prefLabel": "levetiracetam" }, { "id": "concept:HPNMFZURTQLUMO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "109-89-7", "formula": "C4H11N", "inchi": "InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3", "iupacName": "N-ethylethanamine", "pubchem": "8021", "smiles": "CCNCC", "inchikey": "HPNMFZURTQLUMO-UHFFFAOYSA-N", "comment": "VLAREM II bijlage 4.4.2", "seeAlso": "compound:8021", "altLabel": "di-ethylamine", "closeMatch": [ "wise:CAS_109-89-7", "concept:HPNMFZURTQLUMO-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_109-89-7", "concept:HPNMFZURTQLUMO-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_109-89-7", "concept:HPNMFZURTQLUMO-UHFFFAOYSA-N" ], "notation": "DC2yAe", "prefLabel": "diethylamine", "semanticRelation": [ "wise:CAS_109-89-7", "concept:HPNMFZURTQLUMO-UHFFFAOYSA-N" ] }, { "id": "concept:HPSCXFOQUFPEPE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "95-81-8", "formula": "C7H8ClN", "inchi": "InChI=1S/C7H8ClN/c1-5-2-3-6(8)7(9)4-5/h2-4H,9H2,1H3", "iupacName": "2-Chloro-5-methylaniline", "pubchem": "66770", "smiles": "CC1=CC(=C(C=C1)Cl)N", "inchikey": "HPSCXFOQUFPEPE-UHFFFAOYSA-N", "seeAlso": "compound:66770", "inScheme": "conceptscheme:chemische_stof", "notation": "2Cl5C1yAn", "prefLabel": "2-chloor-5-methylaniline" }, { "id": "concept:HPXRVTGHNJAIIH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "108-93-0", "formula": "C6H12O", "inchi": "InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2", "iupacName": "Cyclohexanol", "pubchem": "7966", "smiles": "C1CCC(CC1)O", "inchikey": "HPXRVTGHNJAIIH-UHFFFAOYSA-N", "seeAlso": "compound:7966", "inScheme": "conceptscheme:chemische_stof", "notation": "cycC6ol", "prefLabel": "cyclohexanol" }, { "id": "concept:HPYNBECUCCGGPA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "105024-66-6", "formula": "C25H29FO2Si", "inchi": "InChI=1S/C25H29FO2Si/c1-4-27-21-13-15-23(16-14-21)29(2,3)18-8-9-20-12-17-24(26)25(19-20)28-22-10-6-5-7-11-22/h5-7,10-17,19H,4,8-9,18H2,1-3H3", "iupacName": "(4-ethoxyphenyl)-[3-[4-fluoro-3-(phenoxy)phenyl]propyl]-dimethylsilane", "pubchem": "92430", "smiles": "CCOC1=CC=C(C=C1)[Si](C)(C)CCCC2=CC(=C(C=C2)F)OC3=CC=CC=C3", "inchikey": "HPYNBECUCCGGPA-UHFFFAOYSA-N", "seeAlso": "compound:92430", "inScheme": "conceptscheme:chemische_stof", "notation": "silfofn", "prefLabel": "silafluofen" }, { "id": "concept:HPYNZHMRTTWQTB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "27175-64-0", "583-61-9" ], "formula": "C7H9N", "inchi": "InChI=1S/C7H9N/c1-6-4-3-5-8-7(6)2/h3-5H,1-2H3", "iupacName": "2,3-Dimethylpyridine", "pubchem": "11420", "smiles": "CC1=C(N=CC=C1)C", "inchikey": "HPYNZHMRTTWQTB-UHFFFAOYSA-N", "seeAlso": "compound:11420", "inScheme": "conceptscheme:chemische_stof", "notation": "23DC1yprdne", "prefLabel": "2,3-dimethylpyridine" }, { "id": "concept:HQABUPZFAYXKJW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "109-73-9", "42939-72-0", "50929-03-8", "85404-21-3" ], "formula": "C4H11N", "inchi": "InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3", "iupacName": "butan-1-amine", "pubchem": "8007", "smiles": "CCCCN", "inchikey": "HQABUPZFAYXKJW-UHFFFAOYSA-N", "seeAlso": "compound:8007", "inScheme": "conceptscheme:chemische_stof", "notation": "1AoC4a", "prefLabel": "1-aminobutaan" }, { "id": "concept:HQJQYILBCQPYBI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "92-86-4", "formula": "C12H8Br2", "inchi": "InChI=1S/C12H8Br2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H", "iupacName": "1-bromo-4-(4-bromophenyl)benzene", "pubchem": "7110", "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)Br)Br", "inchikey": "HQJQYILBCQPYBI-UHFFFAOYSA-N", "seeAlso": "compound:7110", "inScheme": "conceptscheme:chemische_stof", "notation": "PBB15", "prefLabel": "4,4'-dibroombifenyl" }, { "id": "concept:HQUQLFOMPYWACS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "115-96-8", "21343-84-0", "68411-66-5" ], "formula": "C6H12Cl3O4P", "inchi": "InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2", "iupacName": "['Tris(2-chloroethyl) phosphate', 'tris(2-chloroethoxy)-hydroxyphosphanium']", "pubchem": "8295", "smiles": "C(CCl)OP(=O)(OCCCl)OCCCl", "inchikey": "HQUQLFOMPYWACS-UHFFFAOYSA-N", "seeAlso": "compound:8295", "altLabel": "tris-(2-chloorethyl)-fosfaat", "inScheme": "conceptscheme:chemische_stof", "notation": "T2ClC2yPO4", "prefLabel": "tri(2-chloorethyl)fosfaat" }, { "id": "concept:HRAQMGWTPNOILP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "23676-09-7", "formula": "C11H14O3", "inchi": "InChI=1S/C11H14O3/c1-3-13-10-7-5-9(6-8-10)11(12)14-4-2/h5-8H,3-4H2,1-2H3", "iupacName": "Ethyl 4-ethoxybenzoate", "pubchem": "90232", "smiles": "CCOC1=CC=C(C=C1)C(=O)OCC", "inchikey": "HRAQMGWTPNOILP-UHFFFAOYSA-N", "seeAlso": "compound:90232", "inScheme": "conceptscheme:chemische_stof", "notation": "4C2oxC1ybenz", "prefLabel": "4-ethoxyethylbenzoezuur" }, { "id": "concept:HRBKVYFZANMGRE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "5598-13-0", "formula": "C7H7Cl3NO3PS", "inchi": "InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3", "iupacName": "dimethoxy-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxyphosphorane", "pubchem": "21803", "smiles": "COP(=S)(OC)OC1=NC(=C(C=C1Cl)Cl)Cl", "inchikey": "HRBKVYFZANMGRE-UHFFFAOYSA-N", "seeAlso": "compound:21803", "altLabel": [ "chloorpyrifos-methyl", "methylchloorpyrifos" ], "closeMatch": [ "wise:CAS_5598-13-0", "concept:HRBKVYFZANMGRE-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_5598-13-0", "concept:HRBKVYFZANMGRE-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_5598-13-0", "concept:HRBKVYFZANMGRE-UHFFFAOYSA-N" ], "notation": "C1yClprfs", "prefLabel": "chlorpyrifos-methyl", "semanticRelation": [ "wise:CAS_5598-13-0", "concept:HRBKVYFZANMGRE-UHFFFAOYSA-N" ] }, { "id": "concept:HRKAMJBPFPHCSD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "126-71-6", "formula": "C12H27O4P", "inchi": "InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3", "iupacName": "tris(2-methylpropyl) phosphate", "pubchem": "31355", "smiles": "CC(C)COP(=O)(OCC(C)C)OCC(C)C", "inchikey": "HRKAMJBPFPHCSD-UHFFFAOYSA-N", "seeAlso": "compound:31355", "inScheme": "conceptscheme:chemische_stof", "notation": "TiC4yPO4", "prefLabel": "triisobutylfosfaat" }, { "id": "concept:HRPVXLWXLXDGHG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "79-06-1", "9003-05-8" ], "formula": "C3H5NO", "inchi": "InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)", "iupacName": "prop-2-enamide", "pubchem": "6579", "smiles": "C=CC(=O)N", "inchikey": "HRPVXLWXLXDGHG-UHFFFAOYSA-N", "seeAlso": "compound:6579", "closeMatch": [ "wise:CAS_79-06-1", "concept:HRPVXLWXLXDGHG-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_79-06-1", "concept:HRPVXLWXLXDGHG-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_79-06-1", "concept:HRPVXLWXLXDGHG-UHFFFAOYSA-N" ], "notation": "acAd", "prefLabel": "acrylamide", "semanticRelation": [ "wise:CAS_79-06-1", "concept:HRPVXLWXLXDGHG-UHFFFAOYSA-N" ] }, { "id": "concept:HRQQEXIVBZHHOQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "26264-02-8", "formula": "C25H44O6", "inchi": "InChI=1S/C25H44O6/c1-2-3-4-5-6-7-8-11-24-12-9-10-13-25(24)31-23-22-30-21-20-29-19-18-28-17-16-27-15-14-26/h9-10,12-13,26H,2-8,11,14-23H2,1H3", "iupacName": "2-[2-[2-[2-[2-(2-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol", "pubchem": "168503", "smiles": "CCCCCCCCCC1=CC=CC=C1OCCOCCOCCOCCOCCO", "inchikey": "HRQQEXIVBZHHOQ-UHFFFAOYSA-N", "seeAlso": "compound:168503", "inScheme": "conceptscheme:chemische_stof", "notation": "NPEO5", "prefLabel": "nonylfenolpentaethoxylaat" }, { "id": "concept:HRYZWHHZPQKTII-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "16520-13-1", "68411-72-3", "68583-57-3", "68909-11-5", "75-00-3" ], "formula": "C2H5Cl", "inchi": "InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3", "iupacName": "Chloroethane", "pubchem": "6337", "smiles": "CCCl", "inchikey": "HRYZWHHZPQKTII-UHFFFAOYSA-N", "seeAlso": "compound:6337", "inScheme": "conceptscheme:chemische_stof", "notation": "ClC2a", "prefLabel": "chloorethaan" }, { "id": "concept:HSDSKVWQTONQBJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "89-74-7", "formula": "C10H12O", "inchi": "InChI=1S/C10H12O/c1-7-4-5-10(9(3)11)8(2)6-7/h4-6H,1-3H3", "iupacName": "1-(2,4-DIMETHYLPHENYL)ETHANONE", "pubchem": "6985", "smiles": "CC1=CC(=C(C=C1)C(=O)C)C", "inchikey": "HSDSKVWQTONQBJ-UHFFFAOYSA-N", "seeAlso": "compound:6985", "inScheme": "conceptscheme:chemische_stof", "notation": "124DC1yFyC2o", "prefLabel": "1-(2,4-dimethylfenyl) ethanon" }, { "id": "concept:HSMVPDGQOIQYSR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "68694-11-1", "99387-89-0" ], "formula": "C15H15ClF3N3O", "inchi": "InChI=1S/C15H15ClF3N3O/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19/h3-6,8,10H,2,7,9H2,1H3", "iupacName": "N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-propoxyethanimine", "pubchem": "91699", "smiles": 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"semanticRelation": [ "wise:CAS_15950-66-0", "concept:HSQFVBWFPBKHEB-UHFFFAOYSA-N" ] }, { "id": "concept:HSSBORCLYSCBJR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "133-90-4", "formula": "C7H5Cl2NO2", "inchi": "InChI=1S/C7H5Cl2NO2/c8-3-1-4(7(11)12)6(9)5(10)2-3/h1-2H,10H2,(H,11,12)", "iupacName": "3-Amino-2,5-dichlorobenzoic acid", "pubchem": "8630", "smiles": "C1=C(C=C(C(=C1C(=O)O)Cl)N)Cl", "inchikey": "HSSBORCLYSCBJR-UHFFFAOYSA-N", "seeAlso": "compound:8630", "inScheme": "conceptscheme:chemische_stof", "notation": "3Ao25DClbzez", "prefLabel": "3-amino-2,5-dichloor-benzoezuur" }, { "id": "concept:HSUGRBWQSSZJOP-RTWAWAEBSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "42399-41-7", "formula": "C22H26N2O4S", "inchi": "InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1", "iupacName": "[(2S,3S)-5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate", "pubchem": "39186", "smiles": "CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC", "inchikey": "HSUGRBWQSSZJOP-RTWAWAEBSA-N", "seeAlso": "compound:39186", "inScheme": "conceptscheme:chemische_stof", "notation": "diltazm", "prefLabel": "diltiazem" }, { "id": "concept:HSUIVCLOAAJSRE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "117-82-8", "formula": "C14H18O6", "inchi": "InChI=1S/C14H18O6/c1-17-7-9-19-13(15)11-5-3-4-6-12(11)14(16)20-10-8-18-2/h3-6H,7-10H2,1-2H3", "iupacName": "bis(2-methoxyethyl) benzene-1,2-dicarboxylate", "pubchem": "8344", "smiles": "COCCOC(=O)C1=CC=CC=C1C(=O)OCCOC", "inchikey": "HSUIVCLOAAJSRE-UHFFFAOYSA-N", "seeAlso": "compound:8344", "inScheme": "conceptscheme:chemische_stof", "notation": "D2C1oxC2yFt", "prefLabel": "di-(2-methoxyethyl)ftalaat" }, { "id": "concept:HSYISQLUXXBNFW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "30125-64-5", "formula": "C8H15N5O", "inchi": "InChI=1S/C8H15N5O/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13)", "iupacName": "N-tert-butyl-6-methoxy-1,3,5-triazine-2,4-diamine", "pubchem": "185719", "smiles": "CC(C)(C)NC1=NC(=NC(=N1)N)OC", "inchikey": "HSYISQLUXXBNFW-UHFFFAOYSA-N", "seeAlso": "compound:185719", "inScheme": "conceptscheme:chemische_stof", "notation": "desC2ytbmtn", "prefLabel": "desethylterbumeton" }, { "id": "concept:HSZLKTCKAYXVBX-DCAGQSADSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11001-07-3", "13429-99-7", "13441-33-3", "13445-44-8", "1403-59-4", "1405-27-2", "203005-19-0", "23410-82-4", "24916-52-7", "33299-71-7" ], "formula": "C46H78N2O15", "inchi": "InChI=1S/C46H78N2O15/c1-13-35(50)60-34-24-36(51)56-27(3)17-15-14-16-18-33(61-37-20-19-32(47(8)9)28(4)57-37)26(2)23-31(21-22-49)42(43(34)55-12)63-45-40(52)39(48(10)11)41(29(5)59-45)62-38-25-46(7,54)44(53)30(6)58-38/h14-16,18,22,26-34,37-45,52-54H,13,17,19-21,23-25H2,1-12H3/b15-14+,18-16+/t26-,27-,28+,29-,30+,31+,32+,33+,34-,37+,38+,39-,40-,41-,42+,43+,44+,45+,46-/m1/s1", "iupacName": "[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-dimethylamino-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6S)-5-dimethylamino-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate", "pubchem": "6440708", "smiles": "CCC(=O)OC1CC(=O)OC(CC=CC=CC(C(CC(C(C1OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C)C", "inchikey": "HSZLKTCKAYXVBX-DCAGQSADSA-N", "seeAlso": "compound:6440708", "altLabel": "spiramycine iii", "inScheme": "conceptscheme:chemische_stof", "notation": "spirmcIII", "prefLabel": "spiramycine III" }, { "id": "concept:HTDJPCNNEPUOOQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "541-05-9", "formula": "C6H18O3Si3", "inchi": "InChI=1S/C6H18O3Si3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h1-6H3", "iupacName": "2,2,4,4,6,6-hexamethyl-1,3,5,2,4,6-trioxatrisilinane", "pubchem": "10914", "smiles": "C[Si]1(O[Si](O[Si](O1)(C)C)(C)C)C", "inchikey": "HTDJPCNNEPUOOQ-UHFFFAOYSA-N", "seeAlso": "compound:10914", "inScheme": "conceptscheme:chemische_stof", "notation": "HxC1yccTslxn", "prefLabel": "hexamethylcyclotrisiloxaan" }, { "id": "concept:HTQMVQVXFRQIKW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "139481-59-7", "formula": "C24H20N6O3", "inchi": "InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)", "iupacName": "2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid", "pubchem": "2541", "smiles": "CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O", "inchikey": "HTQMVQVXFRQIKW-UHFFFAOYSA-N", "seeAlso": "compound:2541", "inScheme": "conceptscheme:chemische_stof", "notation": "candstn", "prefLabel": "candesartan" }, { "id": "concept:HUBANNPOLNYSAD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1702-17-6", "formula": "C6H3Cl2NO2", "inchi": "InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)", "iupacName": "3,6-Dichloropyridine-2-carboxylic acid", "pubchem": "15553", "smiles": "C1=CC(=NC(=C1Cl)C(=O)O)Cl", "inchikey": "HUBANNPOLNYSAD-UHFFFAOYSA-N", "seeAlso": "compound:15553", "closeMatch": [ "wise:CAS_1702-17-6", "concept:HUBANNPOLNYSAD-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_1702-17-6", "concept:HUBANNPOLNYSAD-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_1702-17-6", "concept:HUBANNPOLNYSAD-UHFFFAOYSA-N" ], "notation": "cloprld", "prefLabel": "clopyralid", "semanticRelation": [ "wise:CAS_1702-17-6", "concept:HUBANNPOLNYSAD-UHFFFAOYSA-N" ] }, { "id": "concept:HUKPVYBUJRAUAG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "116495-96-6", "57608-35-2", "82-05-3" ], "formula": "C17H10O", "inchi": "InChI=1S/C17H10O/c18-17-14-8-2-1-7-12(14)13-9-3-5-11-6-4-10-15(17)16(11)13/h1-10H", "iupacName": "benzo[a]phenalen-7-one", "pubchem": "6697", "smiles": "C1=CC=C2C(=C1)C3=CC=CC4=C3C(=CC=C4)C2=O", "inchikey": "HUKPVYBUJRAUAG-UHFFFAOYSA-N", "seeAlso": "compound:6697", "inScheme": "conceptscheme:chemische_stof", "notation": "Benztn", "prefLabel": "benzanthron" }, { "id": "concept:HUMNYLRZRPPJDN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "100-52-7", "formula": "C7H6O", "inchi": "InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H", "iupacName": "BENZALDEHYDE", "pubchem": "240", "smiles": "C1=CC=C(C=C1)C=O", "inchikey": "HUMNYLRZRPPJDN-UHFFFAOYSA-N", "seeAlso": "compound:240", "inScheme": "conceptscheme:chemische_stof", "notation": "BenAh", "prefLabel": "benzaldehyde" }, { "id": "concept:HUTDUHSNJYTCAR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12771-68-5", "33712-16-2", "50642-61-0", "51025-96-8" ], "formula": "C15H16N2O2", "inchi": "InChI=1S/C15H16N2O2/c1-19-14-6-4-12(5-7-14)15(18,11-2-3-11)13-8-16-10-17-9-13/h4-11,18H,2-3H2,1H3", "iupacName": "cyclopropyl-(4-methoxyphenyl)-pyrimidin-5-ylmethanol", "pubchem": "25572", "smiles": "COC1=CC=C(C=C1)C(C2CC2)(C3=CN=CN=C3)O", "inchikey": "HUTDUHSNJYTCAR-UHFFFAOYSA-N", "seeAlso": "compound:25572", "inScheme": "conceptscheme:chemische_stof", "notation": "ancmdl", "prefLabel": "ancymidol" }, { "id": "concept:HUWXDEQWWKGHRV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "86349-58-8", "91-94-1" ], "formula": "C12H10Cl2N2", "inchi": "InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2", "iupacName": "4-(4-amino-3-chlorophenyl)-2-chloroaniline", "pubchem": "7070", "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N", "inchikey": "HUWXDEQWWKGHRV-UHFFFAOYSA-N", "comment": "VLAREM II bijlage 4.4.2", "seeAlso": "compound:7070", "altLabel": "3,3'-dichloorbenzidine", "closeMatch": [ "wise:CAS_91-94-1", "concept:HUWXDEQWWKGHRV-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_91-94-1", "concept:HUWXDEQWWKGHRV-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_91-94-1", "concept:HUWXDEQWWKGHRV-UHFFFAOYSA-N" ], "notation": "33DClbzdne", "prefLabel": "3,3’-dichloorbenzidine", "semanticRelation": [ "wise:CAS_91-94-1", "concept:HUWXDEQWWKGHRV-UHFFFAOYSA-N" ] }, { "id": "concept:HVGRZDASOHMCSK-AVQMFFATSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "7370-49-2", "formula": "C22H40O2", "inchi": "InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10H,2-5,8,11-21H2,1H3,(H,23,24)/b7-6+,10-9+", "iupacName": "(13E,16E)-docosa-13,16-dienoic acid", "pubchem": "5282807", "smiles": "CCCCCC=CCC=CCCCCCCCCCCCC(=O)O", "inchikey": "HVGRZDASOHMCSK-AVQMFFATSA-N", "seeAlso": "compound:5282807", "inScheme": "conceptscheme:chemische_stof", "notation": "c1316C22aDzr", "prefLabel": "cis-13,16-docosadieenzuur" }, { "id": "concept:HVYWMOMLDIMFJA-DPAQBDIFSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "209124-38-9", "218965-24-3", "22243-67-0", "57-88-5", "80356-14-5" ], "formula": "C27H46O", "inchi": "InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1", "iupacName": "(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol", "pubchem": "5997", "smiles": "CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C", "inchikey": "HVYWMOMLDIMFJA-DPAQBDIFSA-N", "seeAlso": "compound:5997", "inScheme": "conceptscheme:chemische_stof", "notation": "cholEsrol", "prefLabel": "cholesterol" }, { "id": "concept:HVZJRWJGKQPSFL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "994-05-8", "formula": "C6H14O", "inchi": "InChI=1S/C6H14O/c1-5-6(2,3)7-4/h5H2,1-4H3", "iupacName": "2-Methoxy-2-methylbutane", "pubchem": "61247", "smiles": "CCC(C)(C)OC", "inchikey": "HVZJRWJGKQPSFL-UHFFFAOYSA-N", "seeAlso": "compound:61247", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1ox2C1yC4a", "prefLabel": "2-methoxy-2-methylbutaan" }, { "id": "concept:HWATZEJQIXKWQS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "104040-78-0", "formula": "C13H12F3N5O5S", "inchi": "InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22)", "iupacName": "3-(4,6-dimethoxypyrimidin-2-yl)-1-[3-(trifluoromethyl)pyridin-2-yl]sulfonylurea", "pubchem": "93539", "smiles": "COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)C(F)(F)F)OC", "inchikey": "HWATZEJQIXKWQS-UHFFFAOYSA-N", "seeAlso": "compound:93539", "inScheme": "conceptscheme:chemische_stof", "notation": "flazsfrn", "prefLabel": "flazasulfuron" }, { "id": "concept:HWCKGOZZJDHMNC-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "65129-07-9", "65129-11-5", "71-91-0" ], "formula": "C8H20BrN", "inchi": "InChI=1S/C8H20N.BrH/c1-5-9(6-2,7-3)8-4;/h5-8H2,1-4H3;1H/q+1;/p-1", "iupacName": "tetraethylazanium bromide", "pubchem": "6285", "smiles": "CC[N+](CC)(CC)CC.[Br-]", "inchikey": "HWCKGOZZJDHMNC-UHFFFAOYSA-M", "seeAlso": "compound:6285", "inScheme": "conceptscheme:chemische_stof", "notation": "T4C2yeNHBr", "prefLabel": "tetraethylammonium bromide" }, { "id": "concept:HWHLPVGTWGOCJO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "144-11-6", "formula": "C20H31NO", "inchi": "InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2", "iupacName": "1-cyclohexyl-1-phenyl-3-piperidin-1-ylpropan-1-ol", "pubchem": "5572", "smiles": "C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O", "inchikey": "HWHLPVGTWGOCJO-UHFFFAOYSA-N", "seeAlso": "compound:5572", "inScheme": "conceptscheme:chemische_stof", "notation": "Thxfidl", "prefLabel": "trihexyfenidyl" }, { "id": "concept:HWSSEYVMGDIFMH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "102770-39-8", "107869-00-1", "109-16-0", "113723-03-8", "116117-65-8", "120415-48-7", "121150-61-6", "121484-13-7", "143083-95-8", "184845-37-2", "202134-79-0", "212247-03-5", "37291-80-8", "52325-89-0", "64641-52-7", "72145-92-7", "76611-53-5", "77302-65-9" ], "formula": "C14H22O6", "inchi": "InChI=1S/C14H22O6/c1-11(2)13(15)19-9-7-17-5-6-18-8-10-20-14(16)12(3)4/h1,3,5-10H2,2,4H3", "iupacName": "2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate", "pubchem": "7979", "smiles": "CC(=C)C(=O)OCCOCCOCCOC(=O)C(=C)C", "inchikey": "HWSSEYVMGDIFMH-UHFFFAOYSA-N", "seeAlso": "compound:7979", "inScheme": "conceptscheme:chemische_stof", "notation": "TC2yegclDmtc", "prefLabel": "triethyleenglycol dimethacrylaat" }, { "id": "concept:HWWYDZCSSYKIAD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "591-22-0", "formula": "C7H9N", "inchi": "InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3", "iupacName": "3,5-Dimethylpyridine", "pubchem": "11565", "smiles": "CC1=CC(=CN=C1)C", "inchikey": "HWWYDZCSSYKIAD-UHFFFAOYSA-N", "seeAlso": "compound:11565", "inScheme": "conceptscheme:chemische_stof", "notation": "35DC1yprdne", "prefLabel": "3,5-dimethylpyridine" }, { "id": "concept:HXDOZKJGKXYMEW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "101052-19-1", "123-07-9", "24979-70-2", "29471-88-3" ], "formula": "C8H10O", "inchi": "InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3", "iupacName": "4-Ethylphenol", "pubchem": "31242", "smiles": "CCC1=CC=C(C=C1)O", "inchikey": "HXDOZKJGKXYMEW-UHFFFAOYSA-N", "seeAlso": "compound:31242", "inScheme": "conceptscheme:chemische_stof", "notation": "4C2yFol", "prefLabel": "4-ethylfenol" }, { "id": "concept:HXGDTGSAIMULJN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "208-96-8", "34493-60-2" ], "formula": "C12H8", "inchi": "InChI=1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H", "iupacName": "Acenaphthylene", "pubchem": "9161", "smiles": "C1=CC2=C3C(=C1)C=CC3=CC=C2", "inchikey": "HXGDTGSAIMULJN-UHFFFAOYSA-N", "seeAlso": "compound:9161", "closeMatch": [ "wise:CAS_208-96-8", "concept:HXGDTGSAIMULJN-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_208-96-8", "concept:HXGDTGSAIMULJN-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_208-96-8", "concept:HXGDTGSAIMULJN-UHFFFAOYSA-N" ], "notation": "AcNy", "prefLabel": "acenaftyleen", "semanticRelation": [ "wise:CAS_208-96-8", "concept:HXGDTGSAIMULJN-UHFFFAOYSA-N" ] }, { "id": "concept:HXJUTPCZVOIRIF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "126-33-0", "208252-54-4" ], "formula": "C4H8O2S", "inchi": "InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2", "iupacName": "thiolane 1,1-dioxide", "pubchem": "31347", "smiles": "C1CCS(=O)(=O)C1", "inchikey": "HXJUTPCZVOIRIF-UHFFFAOYSA-N", "seeAlso": "compound:31347", "inScheme": "conceptscheme:chemische_stof", "notation": "T4Htof11DO", "prefLabel": "tetrahydrothiofeen-1,1-dioxide" }, { "id": "concept:HXNFUBHNUDHIGC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2465-59-0", "formula": "C5H4N4O2", "inchi": "InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)", "iupacName": "1,2-dihydropyrazolo[4,3-e]pyrimidine-4,6-dione", "pubchem": "4644", "smiles": "C1=C2C(=NC(=O)NC2=O)NN1", "inchikey": "HXNFUBHNUDHIGC-UHFFFAOYSA-N", "seeAlso": "compound:4644", "inScheme": "conceptscheme:chemische_stof", "notation": "Oxprnl", "prefLabel": "oxypurinol" }, { "id": "concept:HXQPUEQDBSPXTE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "108-82-7", "84295-44-3" ], "formula": "C9H20O", "inchi": "InChI=1S/C9H20O/c1-7(2)5-9(10)6-8(3)4/h7-10H,5-6H2,1-4H3", "iupacName": "2,6-Dimethylheptan-4-ol", "pubchem": "7957", "smiles": "CC(C)CC(CC(C)C)O", "inchikey": "HXQPUEQDBSPXTE-UHFFFAOYSA-N", "seeAlso": "compound:7957", "inScheme": "conceptscheme:chemische_stof", "notation": "26DC1y4C7ol", "prefLabel": "2,6-dimethyl-4-heptanol" }, { "id": "concept:HXVNBWAKAOHACI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "565-80-0", "formula": "C7H14O", "inchi": "InChI=1S/C7H14O/c1-5(2)7(8)6(3)4/h5-6H,1-4H3", "iupacName": "2,4-Dimethylpentan-3-one", "pubchem": "11271", "smiles": "CC(C)C(=O)C(C)C", "inchikey": "HXVNBWAKAOHACI-UHFFFAOYSA-N", "seeAlso": "compound:11271", "inScheme": "conceptscheme:chemische_stof", "notation": "24DC1yC5on", "prefLabel": "2,4-dimethyl-3-pentanon" }, { "id": "concept:HXWHIGAHMKKVBV-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "335-93-3", "formula": "C8AgF15O2", "inchi": "InChI=1S/C8HF15O2.Ag/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23;/h(H,24,25);/q;+1/p-1", "iupacName": "silver 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate", "pubchem": "71079", "smiles": "C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-].[Ag+]", "inchikey": "HXWHIGAHMKKVBV-UHFFFAOYSA-M", "seeAlso": "compound:71079", "inScheme": "conceptscheme:chemische_stof", "notation": "PFOA_Ag", "prefLabel": "perfluoroctaanzuur, zilver(1plus)zout (1-1)" }, { "id": "concept:HYBBIBNJHNGZAN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "98-01-1", "formula": "C5H4O2", "inchi": "InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H", "iupacName": "furan-2-carbaldehyde", "pubchem": "7362", "smiles": "C1=COC(=C1)C=O", "inchikey": "HYBBIBNJHNGZAN-UHFFFAOYSA-N", "comment": "VLAREM II bijlage 4.4.2", "seeAlso": "compound:7362", "altLabel": "2-furaldehyde", "inScheme": "conceptscheme:chemische_stof", "notation": "furfrl", "prefLabel": "furfural" }, { "id": "concept:HYFLWBNQFMXCPA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "25154-47-6", "25550-14-5", "611-14-3" ], "formula": "C9H12", "inchi": "InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3", "iupacName": "1-Ethyl-2-methylbenzene", "pubchem": "11903", "smiles": "CCC1=CC=CC=C1C", "inchikey": "HYFLWBNQFMXCPA-UHFFFAOYSA-N", "seeAlso": "compound:11903", "altLabel": "ethyltolueen", "inScheme": "conceptscheme:chemische_stof", "notation": [ "2C2yTol", "C2yTol" ], "prefLabel": "2-ethyltolueen" }, { "id": "concept:HYHJOUPYTUBFIX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "70628-36-3", "formula": "C11H13NO3", "inchi": "InChI=1S/C11H13NO3/c1-8(2)12(10(13)11(14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15)", "iupacName": "2-oxo-2-(phenyl-propan-2-ylamino)acetic acid", "pubchem": "155385", "smiles": "CC(C)N(C1=CC=CC=C1)C(=O)C(=O)O", "inchikey": "HYHJOUPYTUBFIX-UHFFFAOYSA-N", "seeAlso": "compound:155385", "inScheme": "conceptscheme:chemische_stof", "notation": "propCloxlt", "prefLabel": "propachlooroxalaat" }, { "id": "concept:HYJSGOXICXYZGS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3813-05-6", "formula": "C9H6ClNO3S", "inchi": "InChI=1S/C9H6ClNO3S/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6/h1-3H,4H2,(H,12,13)", "iupacName": "2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid", "pubchem": "19662", "smiles": "C1=CC2=C(C(=C1)Cl)N(C(=O)S2)CC(=O)O", "inchikey": "HYJSGOXICXYZGS-UHFFFAOYSA-N", "seeAlso": "compound:19662", "closeMatch": [ "wise:CAS_3813-05-6", "concept:HYJSGOXICXYZGS-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_3813-05-6", "concept:HYJSGOXICXYZGS-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_3813-05-6", "concept:HYJSGOXICXYZGS-UHFFFAOYSA-N" ], "notation": "benzln", "prefLabel": "benazolin", "semanticRelation": [ "wise:CAS_3813-05-6", "concept:HYJSGOXICXYZGS-UHFFFAOYSA-N" ] }, { "id": "concept:HYTRYEXINDDXJK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "565-69-5", "formula": "C6H12O", "inchi": "InChI=1S/C6H12O/c1-4-6(7)5(2)3/h5H,4H2,1-3H3", "iupacName": "2-Methylpentan-3-one", "pubchem": "11265", "smiles": "CCC(=O)C(C)C", "inchikey": "HYTRYEXINDDXJK-UHFFFAOYSA-N", "seeAlso": "compound:11265", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1y3C5on", "prefLabel": "2-methyl-3-pentanon" }, { "id": "concept:HYVWIQDYBVKITD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "731-27-1", "formula": "C10H13Cl2FN2O2S2", "inchi": "InChI=1S/C10H13Cl2FN2O2S2/c1-8-4-6-9(7-5-8)15(18-10(11,12)13)19(16,17)14(2)3/h4-7H,1-3H3", "iupacName": "N-(dichloro-fluoromethyl)sulfanyl-N-(dimethylsulfamoyl)-4-methylaniline", "pubchem": "12898", "smiles": "CC1=CC=C(C=C1)N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C", "inchikey": "HYVWIQDYBVKITD-UHFFFAOYSA-N", "seeAlso": "compound:12898", "inScheme": "conceptscheme:chemische_stof", "notation": "tolfande", "prefLabel": "tolylfluanide" }, { "id": "concept:HYWZIAVPBSTISZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "335-77-3", "formula": "C10HF21O3S", "inchi": "InChI=1S/C10HF21O3S/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)35(32,33)34/h(H,32,33,34)", "iupacName": "1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-1-sulfonic acid", "pubchem": 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"concept:IANUJLZYFUDJIH-UHFFFAOYSA-N" ] }, { "id": "concept:IAOZJIPTCAWIRG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "22839-47-0", "53906-69-7", "7421-84-3" ], "formula": "C14H18N2O5", "inchi": "InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)", "iupacName": "3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid", "pubchem": "2242", "smiles": "COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N", "inchikey": "IAOZJIPTCAWIRG-UHFFFAOYSA-N", "seeAlso": "compound:2242", "inScheme": "conceptscheme:chemische_stof", "notation": "asptm", "prefLabel": "aspartaam" }, { "id": "concept:IATXFPUBPMZBPH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "141-83-3", "591-01-5" ], "formula": "C4H14N8O6S", "inchi": "InChI=1S/2C2H6N4O.H2O4S/c2*3-1(4)6-2(5)7;1-5(2,3)4/h2*(H6,3,4,5,6,7);(H2,1,2,3,4)", "iupacName": "diaminomethylideneurea;sulfuric acid", "pubchem": "11555", "smiles": "C(=NC(=O)N)(N)N.C(=NC(=O)N)(N)N.OS(=O)(=O)O", "inchikey": "IATXFPUBPMZBPH-UHFFFAOYSA-N", "seeAlso": "compound:11555", "inScheme": "conceptscheme:chemische_stof", "notation": "guanurum", "prefLabel": "guanylureum" }, { "id": "concept:IAYPIBMASNFSPL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "184288-32-2", "19034-08-3", "37341-05-2", "75-21-8", "9072-62-2", "99932-75-9" ], "formula": "C2H4O", "inchi": "InChI=1S/C2H4O/c1-2-3-1/h1-2H2", "iupacName": "['Oxirane', '1-oxacycloprop-2-yne']", "pubchem": "6354", "smiles": "C1CO1", "inchikey": "IAYPIBMASNFSPL-UHFFFAOYSA-N", "comment": [ "VLAREM II bijlage 4.4.2", "VLAR III (D3) 'ethyleenoxide'" ], "seeAlso": "compound:6354", "altLabel": "ethyleenoxide", "closeMatch": [ "wise:CAS_75-21-8", "concept:IAYPIBMASNFSPL-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_75-21-8", "concept:IAYPIBMASNFSPL-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_75-21-8", "concept:IAYPIBMASNFSPL-UHFFFAOYSA-N" ], "notation": "C2yeO", "prefLabel": "ethyleenoxide", "semanticRelation": [ "wise:CAS_75-21-8", "concept:IAYPIBMASNFSPL-UHFFFAOYSA-N" ] }, { "id": "concept:IAZDPXIOMUYVGZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "164071-41-4", "67-68-5", "8070-53-9" ], "formula": "C2H6OS", "inchi": "InChI=1S/C2H6OS/c1-4(2)3/h1-2H3", "iupacName": "Methylsulfinylmethane", "pubchem": "679", "smiles": "CS(=O)C", "inchikey": "IAZDPXIOMUYVGZ-UHFFFAOYSA-N", "seeAlso": "compound:679", "inScheme": "conceptscheme:chemische_stof", "notation": "DC1ySO", "prefLabel": "dimethylsulfoxide" }, { "id": "concept:IBDIPBWIXJRJQM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "74341-78-9", "82801-81-8" ], "formula": "C12H18ClNO2", "inchi": "InChI=1S/C12H17NO2.ClH/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11;/h4-5,7,9,13H,3,6,8H2,1-2H3;1H", "iupacName": "1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine hydrochloride", "pubchem": "3057998", "smiles": "CCNC(C)CC1=CC2=C(C=C1)OCO2.Cl", "inchikey": "IBDIPBWIXJRJQM-UHFFFAOYSA-N", "seeAlso": "compound:3057998", "altLabel": "3,4-Methyleendioxyethamfetamine", "inScheme": "conceptscheme:chemische_stof", "notation": "34C1yeDoxeaf", "prefLabel": "3,4-methyleendioxyethamfetamine" }, { "id": "concept:IBOFVQJTBBUKMU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "101-14-4", "126699-69-2", "29371-14-0", "51065-07-7", "78642-65-6" ], "formula": "C13H12Cl2N2", "inchi": "InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2", "iupacName": "4-[(4-amino-3-chlorophenyl)methyl]-2-chloroaniline", "pubchem": "7543", "smiles": "C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N", "inchikey": "IBOFVQJTBBUKMU-UHFFFAOYSA-N", "seeAlso": "compound:7543", "altLabel": "4,4'-methyleenbis(2-chlooraniline)", "inScheme": "conceptscheme:chemische_stof", "notation": "44C1yeb2ClAn", "prefLabel": "4,4’-methylenebis(2-chlooraniline)" }, { "id": "concept:IBSQPLPBRSHTTG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "95-49-8", "formula": "C7H7Cl", "inchi": "InChI=1S/C7H7Cl/c1-6-4-2-3-5-7(6)8/h2-5H,1H3", "iupacName": "1-Chloro-2-methylbenzene", "pubchem": "7238", "smiles": "CC1=CC=CC=C1Cl", "inchikey": "IBSQPLPBRSHTTG-UHFFFAOYSA-N", "seeAlso": "compound:7238", "closeMatch": [ "wise:CAS_95-49-8", "concept:IBSQPLPBRSHTTG-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_95-49-8", "concept:IBSQPLPBRSHTTG-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_95-49-8", "concept:IBSQPLPBRSHTTG-UHFFFAOYSA-N" ], "notation": "2ClTol", "prefLabel": "2-chloortolueen", "semanticRelation": [ "wise:CAS_95-49-8", "concept:IBSQPLPBRSHTTG-UHFFFAOYSA-N" ] }, { "id": "concept:IBSREHMXUMOFBB-MVGRHBATSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "71751-41-2", "86753-29-9" ], "formula": "C95H142O28", "inchi": "InChI=1S/C48H72O14.C47H70O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38;1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3;11-14,16-18,24-25,27,29-30,32-44,48-49,51H,15,19-23H2,1-10H3/b13-12+,27-15+,32-14+;12-11+,26-14+,31-13+/t25?,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+;25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m00/s1", "iupacName": "(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one;(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one", "pubchem": "6435890", "smiles": "CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C.CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O", "inchikey": "IBSREHMXUMOFBB-MVGRHBATSA-N", "seeAlso": "compound:6435890", "inScheme": "conceptscheme:chemische_stof", "notation": "abmtne", "prefLabel": "abamectine" }, { "id": "concept:IBXPYPUJPLLOIN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "551-92-8", "formula": "C5H7N3O2", "inchi": "InChI=1S/C5H7N3O2/c1-4-6-3-5(7(4)2)8(9)10/h3H,1-2H3", "iupacName": "1,2-Dimethyl-5-nitroimidazole", "pubchem": "3090", "smiles": "CC1=NC=C(N1C)[N+](=O)[O-]", "inchikey": "IBXPYPUJPLLOIN-UHFFFAOYSA-N", "seeAlso": "compound:3090", "inScheme": "conceptscheme:chemische_stof", "notation": "DmTdzl", "prefLabel": "dimetridazol" }, { "id": "concept:ICBJCVRQDSQPGI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "4747-07-3", "formula": "C7H16O", "inchi": "InChI=1S/C7H16O/c1-3-4-5-6-7-8-2/h3-7H2,1-2H3", "iupacName": "1-Methoxyhexane", "pubchem": "78484", "smiles": "CCCCCCOC", "inchikey": 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], "casNumber": [ "50356-26-8", "96-76-4" ], "formula": "C14H22O", "inchi": "InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3", "iupacName": "2,4-ditert-butylphenol", "pubchem": "7311", "smiles": "CC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)C", "inchikey": "ICKWICRCANNIBI-UHFFFAOYSA-N", "seeAlso": "compound:7311", "inScheme": "conceptscheme:chemische_stof", "notation": "24DttC4yFol", "prefLabel": "2,4-di-tertiair-butylfenol" }, { "id": "concept:ICNFHJVPAJKPHW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "139-65-1", "formula": "C12H12N2S", "inchi": "InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2", "iupacName": "4-(4-aminophenyl)sulfanylaniline", "pubchem": "8765", "smiles": "C1=CC(=CC=C1N)SC2=CC=C(C=C2)N", "inchikey": "ICNFHJVPAJKPHW-UHFFFAOYSA-N", "seeAlso": "compound:8765", "inScheme": "conceptscheme:chemische_stof", "notation": "44thiobBenAe", "prefLabel": 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"pubchem": "7547", "smiles": "C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)Cl)Cl", "inchikey": "ICUTUKXCWQYESQ-UHFFFAOYSA-N", "seeAlso": "compound:7547", "inScheme": "conceptscheme:chemische_stof", "notation": "Tccbn", "prefLabel": "triclocarban" }, { "id": "concept:ICVKYYINQHWDLM-YLNALPTESA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1405-54-5", "formula": "C50H83NO23", "inchi": "InChI=1S/C46H77NO17.C4H6O6/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35;5-1(3(7)8)2(6)4(9)10/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3;1-2,5-6H,(H,7,8)(H,9,10)/b15-14+,23-18+;/t24-,25+,26-,27-,28+,29+,30?,32-,33-,35+,36-,37-,38-,39?,40-,41-,42-,43+,44+,45-,46-;1-,2-/m11/s1", "iupacName": "(2R,3R)-2,3-dihydroxybutanedioic acid; 2-[(4R,5S,7R,9R,11E,13E,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-dimethylamino-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde", "pubchem": "6433274", "smiles": "CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC.C(C(C(=O)O)O)(C(=O)O)O", "inchikey": "ICVKYYINQHWDLM-YLNALPTESA-N", "seeAlso": "compound:6433274", "inScheme": "conceptscheme:chemische_stof", "notation": "tylsnttt", "prefLabel": "tylosine tartraat" }, { "id": "concept:IDCBOTIENDVCBQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "107-49-3", "formula": "C8H20O7P2", "inchi": "InChI=1S/C8H20O7P2/c1-5-11-16(9,12-6-2)15-17(10,13-7-3)14-8-4/h5-8H2,1-4H3", "iupacName": "diethoxyphosphoryl diethyl phosphate", "pubchem": "7873", "smiles": "CCOP(=O)(OCC)OP(=O)(OCC)OCC", "inchikey": "IDCBOTIENDVCBQ-UHFFFAOYSA-N", "seeAlso": "compound:7873", "inScheme": "conceptscheme:chemische_stof", "notation": "TEPP", "prefLabel": "tetraethylpyrofosfaat" }, { "id": "concept:IDGBOLGHJQQORA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "136013-79-1", "formula": "C3HCl2F5", "inchi": "InChI=1S/C3HCl2F5/c4-2(7,8)1(6)3(5,9)10/h1H", "iupacName": "1,3-DICHLORO-1,1,2,3,3-PENTAFLUOROPROPANE", "pubchem": "62318", "smiles": "C(C(F)(F)Cl)(C(F)(F)Cl)F", "inchikey": "IDGBOLGHJQQORA-UHFFFAOYSA-N", "seeAlso": "compound:62318", "inScheme": "conceptscheme:chemische_stof", "notation": "HCFK225ea", "prefLabel": "1,3-dichloor-1,1,2,3,3-pentafluorpropaan" }, { "id": "concept:IDOWTHOLJBTAFI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13684-63-4", "formula": "C16H16N2O4", "inchi": "InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)", "iupacName": "[3-(methoxycarbonylamino)phenyl] N-(3-methylphenyl)carbamate", "pubchem": "24744", "smiles": "CC1=CC(=CC=C1)NC(=O)OC2=CC=CC(=C2)NC(=O)OC", "inchikey": "IDOWTHOLJBTAFI-UHFFFAOYSA-N", "seeAlso": "compound:24744", "inScheme": "conceptscheme:chemische_stof", "notation": "fenmdfm", "prefLabel": "fenmedifam" }, { "id": "concept:IDQHRQQSSQDLTR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3567-62-2", "formula": "C8H8Cl2N2O", "inchi": "InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)", "iupacName": "1-(3,4-Dichlorophenyl)-3-methylurea", "pubchem": "19113", "smiles": "CNC(=O)NC1=CC(=C(C=C1)Cl)Cl", "inchikey": "IDQHRQQSSQDLTR-UHFFFAOYSA-N", "seeAlso": "compound:19113", "inScheme": "conceptscheme:chemische_stof", "notation": "134DClFy3C1y", "prefLabel": "1-(3,4-dichloorfenyl)-3-methylureum" }, { "id": "concept:IDSKMUOSMAUASS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "431-06-1", "formula": "C2H2Cl2F2", "inchi": "InChI=1S/C2H2Cl2F2/c3-1(5)2(4)6/h1-2H", "iupacName": "1,2-Dichloro-1,2-difluoroethane", "pubchem": "33241", "smiles": "C(C(F)Cl)(F)Cl", "inchikey": "IDSKMUOSMAUASS-UHFFFAOYSA-N", "seeAlso": "compound:33241", "inScheme": "conceptscheme:chemische_stof", "notation": "HCFK132", "prefLabel": "1,2-dichloor-1,2-difluorethaan" }, { "id": "concept:IDYZIJYBMGIQMJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "74011-58-8", "formula": "C15H17FN4O3", "inchi": "InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)", "iupacName": "1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylic acid", "pubchem": "3229", "smiles": "CCN1C=C(C(=O)C2=CC(=C(N=C21)N3CCNCC3)F)C(=O)O", "inchikey": "IDYZIJYBMGIQMJ-UHFFFAOYSA-N", "seeAlso": "compound:3229", "inScheme": "conceptscheme:chemische_stof", "notation": "enxcne", "prefLabel": "enoxacine" }, { "id": "concept:IEDKVDCIEARIIU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "629-66-3", "formula": "C19H38O", "inchi": "InChI=1S/C19H38O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)20/h3-18H2,1-2H3", "iupacName": "Nonadecan-2-one", "pubchem": "69423", "smiles": "CCCCCCCCCCCCCCCCCC(=O)C", "inchikey": "IEDKVDCIEARIIU-UHFFFAOYSA-N", "seeAlso": "compound:69423", "inScheme": "conceptscheme:chemische_stof", "notation": "2C19on", "prefLabel": "2-nonadecanon" }, { "id": "concept:IEDVJHCEMCRBQM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "738-70-5", "formula": "C14H18N4O3", "inchi": "InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)", "iupacName": "5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine", "pubchem": "5578", "smiles": "COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N", "inchikey": "IEDVJHCEMCRBQM-UHFFFAOYSA-N", "seeAlso": "compound:5578", "closeMatch": [ "wise:CAS_738-70-5", "concept:IEDVJHCEMCRBQM-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_738-70-5", "concept:IEDVJHCEMCRBQM-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_738-70-5", "concept:IEDVJHCEMCRBQM-UHFFFAOYSA-N" ], "notation": "Tmtpm", "prefLabel": "trimethoprim", "semanticRelation": [ "wise:CAS_738-70-5", "concept:IEDVJHCEMCRBQM-UHFFFAOYSA-N" ] }, { "id": "concept:IEEJAAUSLQCGJH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "35572-78-2", "formula": "C7H7N3O4", "inchi": "InChI=1S/C7H7N3O4/c1-4-6(8)2-5(9(11)12)3-7(4)10(13)14/h2-3H,8H2,1H3", "iupacName": "2-methyl-3,5-dinitroaniline", "pubchem": "37182", "smiles": "CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N", "inchikey": "IEEJAAUSLQCGJH-UHFFFAOYSA-N", "seeAlso": "compound:37182", "inScheme": "conceptscheme:chemische_stof", "notation": "2Ao46DNO2Tol", "prefLabel": "2-amino-4,6-dinitrotolueen" }, { "id": "concept:IEMMBWWQXVXBEU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1192-62-7", "80145-44-4" ], "formula": "C6H6O2", "inchi": "InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3", "iupacName": "1-furan-2-ylethanone", "pubchem": "14505", "smiles": "CC(=O)C1=CC=CO1", "inchikey": "IEMMBWWQXVXBEU-UHFFFAOYSA-N", "seeAlso": "compound:14505", "inScheme": "conceptscheme:chemische_stof", "notation": "2actfrn", "prefLabel": "2-acetylfuran" }, { "id": "concept:IFCBMPOMNSORDG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "5737-13-3", "formula": "C15H8O", "inchi": "InChI=1S/C15H8O/c16-15-11-5-1-3-9-7-8-10-4-2-6-12(15)14(10)13(9)11/h1-8H", "iupacName": "tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-one", "pubchem": "21963", "smiles": "C1=CC2=C3C(=C1)C(=O)C4=CC=CC(=C43)C=C2", "inchikey": "IFCBMPOMNSORDG-UHFFFAOYSA-N", "seeAlso": "compound:21963", "altLabel": "4h-cyclopenta[d,e,f]fenantreen-4-on", "inScheme": "conceptscheme:chemische_stof", "notation": "4HccPedefFen", "prefLabel": "4H-cyclopenta[d,e,f]fenantreen-4-on" }, { "id": "concept:IFEJLMHZNQJGQU-UDEWSXLWSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "40665-92-7", "55028-72-3" ], "formula": "C22H28ClNaO6", "inchi": "InChI=1S/C22H29ClO6.Na/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28;/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28);/q;+1/p-1/b3-1-,11-10+;/t16-,18-,19?,20+,21-;/m1./s1", "iupacName": "sodium (Z)-7-[(1R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate", "pubchem": "17756794", "smiles": "C1C(C(C(C1O)C=CC(COC2=CC(=CC=C2)Cl)O)CC=CCCCC(=O)[O-])O.[Na+]", "inchikey": "IFEJLMHZNQJGQU-UDEWSXLWSA-M", "seeAlso": "compound:17756794", "inScheme": "conceptscheme:chemische_stof", "notation": "cloptnl", "prefLabel": "cloprostenol" }, { "id": "concept:IFTRQJLVEBNKJK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1640-89-7", "formula": "C7H14", "inchi": "InChI=1S/C7H14/c1-2-7-5-3-4-6-7/h7H,2-6H2,1H3", "iupacName": "Ethylcyclopentane", "pubchem": "15431", "smiles": "CCC1CCCC1", "inchikey": "IFTRQJLVEBNKJK-UHFFFAOYSA-N", "seeAlso": "compound:15431", "inScheme": "conceptscheme:chemische_stof", "notation": "C2yccC5a", "prefLabel": "ethylcyclopentaan" }, { "id": "concept:IGFHQQFPSIBGKE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "104-40-5", "29832-11-9", "68081-86-7" ], "formula": "C15H24O", "inchi": "InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3", "iupacName": "4-NONYLPHENOL", "pubchem": "1752", "smiles": "CCCCCCCCCC1=CC=C(C=C1)O", "inchikey": "IGFHQQFPSIBGKE-UHFFFAOYSA-N", "seeAlso": "compound:1752", "altLabel": "4-n-nonylfenol", "closeMatch": [ "wise:CAS_104-40-5", "concept:IGFHQQFPSIBGKE-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_104-40-5", "concept:IGFHQQFPSIBGKE-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_104-40-5", "concept:IGFHQQFPSIBGKE-UHFFFAOYSA-N" ], "notation": "4C9yFol", "prefLabel": "4-nonylfenol", "semanticRelation": [ "wise:CAS_104-40-5", "concept:IGFHQQFPSIBGKE-UHFFFAOYSA-N" ] }, { "id": "concept:IGGUPRCHHJZPBS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "630-03-5", "formula": "C29H60", "inchi": "InChI=1S/C29H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3", "iupacName": "Nonacosane", "pubchem": "12409", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCC", "inchikey": "IGGUPRCHHJZPBS-UHFFFAOYSA-N", "seeAlso": "compound:12409", "inScheme": "conceptscheme:chemische_stof", "notation": "C29a", "prefLabel": "nonacosaan" }, { "id": "concept:IGIDLTISMCAULB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "105-43-1", "22160-40-3" ], "formula": "C6H12O2", "inchi": "InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)", "iupacName": "3-METHYLPENTANOIC ACID", "pubchem": "7755", "smiles": "CCC(C)CC(=O)O", "inchikey": "IGIDLTISMCAULB-UHFFFAOYSA-N", "seeAlso": "compound:7755", "inScheme": "conceptscheme:chemische_stof", "notation": "3C1yC5azr", "prefLabel": "3-methylpentaanzuur" }, { "id": "concept:IGJQUJNPMOYEJY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1072-83-9", "formula": "C6H7NO", "inchi": "InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3", "iupacName": "1-(1H-Pyrrol-2-yl)ethanone", "pubchem": "14079", "smiles": "CC(=O)C1=CC=CN1", "inchikey": "IGJQUJNPMOYEJY-UHFFFAOYSA-N", "seeAlso": "compound:14079", "inScheme": "conceptscheme:chemische_stof", "notation": "2actprl", "prefLabel": "2-acetylpyrrol" }, { "id": "concept:IGLNJRXAVVLDKE-OUBTZVSYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14932-53-7", "formula": "Rb", "inchi": "InChI=1S/Rb/i1+1", "iupacName": "rubidium-86", "pubchem": "6335499", "smiles": "[Rb]", "inchikey": "IGLNJRXAVVLDKE-OUBTZVSYSA-N", "seeAlso": "compound:6335499", "inScheme": "conceptscheme:chemische_stof", "notation": "Rb86", "prefLabel": "rubidium 86" }, { "id": "concept:IGLNJRXAVVLDKE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "15438-27-4", "22438-27-3", "7440-17-7" ], "formula": "Rb", "inchi": "InChI=1S/Rb", "iupacName": "RUBIDIUM", "pubchem": "5357696", "smiles": "[Rb]", "inchikey": "IGLNJRXAVVLDKE-UHFFFAOYSA-N", "seeAlso": "compound:5357696", "inScheme": "conceptscheme:chemische_stof", "notation": "Rb", "prefLabel": "rubidium" }, { "id": "concept:IGUYEXXAGBDLLX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "72391-46-9", "84332-86-5" ], "formula": "C13H11Cl2NO5", "inchi": "InChI=1S/C13H11Cl2NO5/c1-3-20-11(18)13(2)10(17)16(12(19)21-13)9-5-7(14)4-8(15)6-9/h4-6H,3H2,1-2H3", "iupacName": "ethyl 3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidine-5-carboxylate", "pubchem": "51574", "smiles": "CCOC(=O)C1(C(=O)N(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)C", "inchikey": "IGUYEXXAGBDLLX-UHFFFAOYSA-N", "seeAlso": "compound:51574", "inScheme": "conceptscheme:chemische_stof", "notation": "chlozlnt", "prefLabel": "chlozolinaat" }, { "id": "concept:IHPXJGBVRWFEJB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "4032-93-3", "formula": "C10H22", "inchi": "InChI=1S/C10H22/c1-8(2)6-7-10(5)9(3)4/h8-10H,6-7H2,1-5H3", "iupacName": "2,3,6-TRIMETHYLHEPTANE", "pubchem": "19944", "smiles": "CC(C)CCC(C)C(C)C", "inchikey": "IHPXJGBVRWFEJB-UHFFFAOYSA-N", "seeAlso": "compound:19944", "inScheme": "conceptscheme:chemische_stof", "notation": "236TC1yC7a", "prefLabel": "2,3,6-trimethylheptaan" }, { "id": "concept:IHYMJUVQLSNPPP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "674-13-5", "formula": "C3HF5O3", "inchi": "InChI=1S/C3HF5O3/c4-2(5,1(9)10)11-3(6,7)8/h(H,9,10)", "iupacName": "2,2-difluoro-2-(trifluoromethoxy)acetic acid", "pubchem": "5125273", "smiles": "C(=O)(C(OC(F)(F)F)(F)F)O", "inchikey": "IHYMJUVQLSNPPP-UHFFFAOYSA-N", "seeAlso": "compound:5125273", "inScheme": "conceptscheme:chemische_stof", "notation": "PFMOAA", "prefLabel": "perfluor-2-methoxyazijnzuur" }, { "id": "concept:IIACRCGMVDHOTQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "5329-14-6", "formula": "H3NO3S", "inchi": "InChI=1S/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4)", "iupacName": "Sulfamic acid", "pubchem": "5987", "smiles": "NS(=O)(=O)O", "inchikey": "IIACRCGMVDHOTQ-UHFFFAOYSA-N", "seeAlso": "compound:5987", "inScheme": "conceptscheme:chemische_stof", "notation": "sulfAezr", "prefLabel": "sulfaminezuur" }, { "id": "concept:IIBYAHWJQTYFKB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "41859-67-0", "formula": "C19H20ClNO4", "inchi": "InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)", "iupacName": "2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid", "pubchem": "39042", "smiles": "CC(C)(C(=O)O)OC1=CC=C(C=C1)CCNC(=O)C2=CC=C(C=C2)Cl", "inchikey": "IIBYAHWJQTYFKB-UHFFFAOYSA-N", "seeAlso": "compound:39042", "closeMatch": [ "wise:CAS_41859-67-0", "concept:IIBYAHWJQTYFKB-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_41859-67-0", "concept:IIBYAHWJQTYFKB-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_41859-67-0", "concept:IIBYAHWJQTYFKB-UHFFFAOYSA-N" ], "notation": "bezafbt", "prefLabel": "bezafibraat", "semanticRelation": [ "wise:CAS_41859-67-0", "concept:IIBYAHWJQTYFKB-UHFFFAOYSA-N" ] }, { "id": "concept:IIPZYDQGBIWLBU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1420-07-1", "formula": "C10H12N2O5", "inchi": "InChI=1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3", "iupacName": "2-tert-Butyl-4,6-dinitrophenol", "pubchem": "14994", "smiles": "CC(C)(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O", "inchikey": "IIPZYDQGBIWLBU-UHFFFAOYSA-N", "seeAlso": "compound:14994", "inScheme": "conceptscheme:chemische_stof", "notation": "Dntb", "prefLabel": "dinoterb" }, { "id": "concept:IISBACLAFKSPIT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "137885-53-1", "27100-33-0", "27360-89-0", "28106-82-3", "37808-08-5", "80-05-7" ], "formula": "C15H16O2", "inchi": "InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3", "iupacName": "4-[2-(4-hydroxyphenyl)propan-2-yl]phenol", "pubchem": "6623", "smiles": "CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O", "inchikey": "IISBACLAFKSPIT-UHFFFAOYSA-N", "seeAlso": "compound:6623", "altLabel": [ "bisfenol a", "bisfenol-a" ], "closeMatch": [ "wise:CAS_80-05-7", "concept:IISBACLAFKSPIT-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_80-05-7", "concept:IISBACLAFKSPIT-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_80-05-7", "concept:IISBACLAFKSPIT-UHFFFAOYSA-N" ], "notation": "bisFolA", "prefLabel": "bisfenol-A", "semanticRelation": [ "wise:CAS_80-05-7", "concept:IISBACLAFKSPIT-UHFFFAOYSA-N" ] }, { "id": "concept:IITCWRFYJWUUPC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "114308-72-4", "136-45-8" ], "formula": "C13H17NO4", "inchi": "InChI=1S/C13H17NO4/c1-3-7-17-12(15)10-5-6-11(14-9-10)13(16)18-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3", "iupacName": "DIPROPYL PYRIDINE-2,5-DICARBOXYLATE", "pubchem": "8693", "smiles": "CCCOC(=O)C1=CN=C(C=C1)C(=O)OCCC", "inchikey": "IITCWRFYJWUUPC-UHFFFAOYSA-N", "seeAlso": "compound:8693", "inScheme": "conceptscheme:chemische_stof", "notation": "DC3yiccmrnt", "prefLabel": "dipropyl-isocinchomeronaat" }, { "id": "concept:IJDNQMDRQITEOD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "106-97-8", "68475-59-2", "68476-42-6", "68514-31-8", "68527-17-3", "68551-21-3" ], "formula": "C4H10", "inchi": "InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3", "iupacName": "BUTANE", "pubchem": "7843", "smiles": "CCCC", "inchikey": "IJDNQMDRQITEOD-UHFFFAOYSA-N", "seeAlso": "compound:7843", "inScheme": "conceptscheme:chemische_stof", "notation": "C4a", "prefLabel": "butaan" }, { "id": "concept:IJFPVINAQGWBRJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1330-91-2", "25103-50-8", "27554-26-3", "41375-90-0", "71097-28-4" ], "formula": "C24H38O4", "inchi": "InChI=1S/C24H38O4/c1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4/h9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3", "iupacName": "bis(6-methylheptyl) benzene-1,2-dicarboxylate", "pubchem": "33934", "smiles": "CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C", "inchikey": "IJFPVINAQGWBRJ-UHFFFAOYSA-N", "seeAlso": "compound:33934", "inScheme": "conceptscheme:chemische_stof", "notation": "DiC8yFt", "prefLabel": "di-isooctylftalaat" }, { "id": "concept:IJGRMHOSHXDMSA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "156457-45-3", "161728-27-4", "7727-37-9", "93037-13-9" ], "formula": "N2", "inchi": "InChI=1S/N2/c1-2", "iupacName": "molecular nitrogen", "pubchem": "947", "smiles": "N#N", "inchikey": "IJGRMHOSHXDMSA-UHFFFAOYSA-N", "seeAlso": "compound:947", "inScheme": "conceptscheme:chemische_stof", "notation": "N2", "prefLabel": "distikstof" }, { "id": "concept:IJJVMEJXYNJXOJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "136426-54-5", "formula": "C16H8Cl2FN5O", "inchi": "InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H", "iupacName": "3-(2,4-dichlorophenyl)-6-fluoro-2-(1,2,4-triazol-1-yl)quinazolin-4-one", "pubchem": "86417", "smiles": "C1=CC2=C(C=C1F)C(=O)N(C(=N2)N3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl", "inchikey": "IJJVMEJXYNJXOJ-UHFFFAOYSA-N", "seeAlso": "compound:86417", "inScheme": "conceptscheme:chemische_stof", "notation": "fluqcnzl", "prefLabel": "fluquinconazool" }, { "id": "concept:IJLXLZGJDSJGIQ-BILPMHSYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "24320-06-7", "formula": "C22H32O3", "inchi": "InChI=1S/C22H32O3/c1-3-13-11-19-18-6-4-14-10-15(24)5-7-16(14)17(18)8-9-22(19,2)21(13)20(25)12-23/h10,13,16-19,21,23H,3-9,11-12H2,1-2H3/t13-,16+,17-,18-,19+,21-,22+/m1/s1", "iupacName": "(8R,9S,10R,13S,14S,16R,17S)-16-ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one", "pubchem": "119086", "smiles": "CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C1C(=O)CO)C", "inchikey": "IJLXLZGJDSJGIQ-BILPMHSYSA-N", "seeAlso": "compound:119086", "inScheme": "conceptscheme:chemische_stof", "notation": "org2058", "prefLabel": "16alfa-ethyl-21-hydroxy-19-nor-4-pregnene-3,20-dione" }, { "id": "concept:IKHGUXGNUITLKF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "75-07-0", "formula": "C2H4O", "inchi": "InChI=1S/C2H4O/c1-2-3/h2H,1H3", "iupacName": "acetaldehyde", "pubchem": "177", "smiles": "CC=O", "inchikey": "IKHGUXGNUITLKF-UHFFFAOYSA-N", "comment": "VLAREM II bijlage 4.4.2", "seeAlso": "compound:177", "altLabel": [ "acetaldehyde ", "ethanal" ], "inScheme": "conceptscheme:chemische_stof", "notation": "C2al", "prefLabel": "acetaldehyde" }, { "id": "concept:IKTHMQYJOWTSJO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "13171-00-1", "88401-65-4" ], "formula": "C17H24O", "inchi": "InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3", "iupacName": "1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone", "pubchem": "61585", "smiles": "CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C", "inchikey": "IKTHMQYJOWTSJO-UHFFFAOYSA-N", "seeAlso": "compound:61585", "inScheme": "conceptscheme:chemische_stof", "notation": "ADBI", "prefLabel": "celestolide" }, { "id": "concept:IKVXBIIHQGXQRQ-CYBMUJFWSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "63782-90-1", "formula": "C19H19ClFNO3", "inchi": "InChI=1S/C19H19ClFNO3/c1-12(2)25-19(24)13(3)22(15-9-10-17(21)16(20)11-15)18(23)14-7-5-4-6-8-14/h4-13H,1-3H3/t13-/m1/s1", "iupacName": "propan-2-yl (2R)-2-[benzoyl-(3-chloro-4-fluorophenyl)amino]propanoate", "pubchem": "94583", "smiles": "CC(C)OC(=O)C(C)N(C1=CC(=C(C=C1)F)Cl)C(=O)C2=CC=CC=C2", "inchikey": "IKVXBIIHQGXQRQ-CYBMUJFWSA-N", "seeAlso": "compound:94583", "altLabel": "flamprop-M-isopropyl", "inScheme": "conceptscheme:chemische_stof", "notation": "flampMiC3y", "prefLabel": "flamprop-m-isopropyl" }, { "id": "concept:IKVXBIIHQGXQRQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "52756-22-6", "formula": "C19H19ClFNO3", "inchi": "InChI=1S/C19H19ClFNO3/c1-12(2)25-19(24)13(3)22(15-9-10-17(21)16(20)11-15)18(23)14-7-5-4-6-8-14/h4-13H,1-3H3", "iupacName": "propan-2-yl 2-[benzoyl-(3-chloro-4-fluorophenyl)amino]propanoate", "pubchem": "40520", "smiles": "CC(C)OC(=O)C(C)N(C1=CC(=C(C=C1)F)Cl)C(=O)C2=CC=CC=C2", "inchikey": "IKVXBIIHQGXQRQ-UHFFFAOYSA-N", "seeAlso": "compound:40520", "inScheme": "conceptscheme:chemische_stof", "notation": "iC3yfpp", "prefLabel": "iso-propylflamprop" }, { "id": "concept:ILBONRFSLATCRE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "947-02-4", "99910-17-5" ], "formula": "C7H14NO3PS2", "inchi": "InChI=1S/C7H14NO3PS2/c1-3-10-12(9,11-4-2)8-7-13-5-6-14-7/h3-6H2,1-2H3", "iupacName": "N-diethoxyphosphoryl-1,3-dithiolan-2-imine", "pubchem": "13689", "smiles": "CCOP(=O)(N=C1SCCS1)OCC", "inchikey": "ILBONRFSLATCRE-UHFFFAOYSA-N", "seeAlso": "compound:13689", "inScheme": "conceptscheme:chemische_stof", "notation": "fosfln", "prefLabel": "fosfolan" }, { "id": "concept:ILBWBNOBGCYGSU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1000-05-1", "formula": "C8H24O3Si4", "inchi": "InChI=1S/C8H24O3Si4/c1-12(2)9-14(5,6)11-15(7,8)10-13(3)4/h1-8H3", "iupacName": "1,1,3,3,5,5,7,7-Octamethyltetrasiloxane", "pubchem": "6328651", "smiles": "C[Si](C)O[Si](C)(C)O[Si](C)(C)O[Si](C)C", "inchikey": "ILBWBNOBGCYGSU-UHFFFAOYSA-N", "seeAlso": "compound:6328651", "inScheme": "conceptscheme:chemische_stof", "notation": "OcC1yT4slxn", "prefLabel": "octamethyltetrasiloxaan" }, { "id": "concept:ILKJAFIWWBXGDU-WRRBAOOESA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "51022-69-6", "formula": "C28H35FO7", "inchi": "InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19?,20-,21-,23+,24?,25?,27-,28+/m0/s1", "iupacName": "[2-[(2S,4R,8S,11S,12R)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxospiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,1'-cyclopentane]-8-yl]-2-oxoethyl] acetate", "pubchem": "39858", "smiles": "CC(=O)OCC(=O)C12C(CC3C1(CC(C4(C3CCC5=CC(=O)C=CC54C)F)O)C)OC6(O2)CCCC6", "inchikey": "ILKJAFIWWBXGDU-WRRBAOOESA-N", "seeAlso": "compound:39858", "inScheme": "conceptscheme:chemische_stof", "notation": "amcnnde", "prefLabel": "amcinonide" }, { "id": "concept:IMACFCSSMIZSPP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "532-27-4", "formula": "C8H7ClO", "inchi": "InChI=1S/C8H7ClO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2", "iupacName": "2-Chloro-1-phenylethanone", "pubchem": "10757", "smiles": "C1=CC=C(C=C1)C(=O)CCl", "inchikey": "IMACFCSSMIZSPP-UHFFFAOYSA-N", "seeAlso": "compound:10757", "inScheme": "conceptscheme:chemische_stof", "notation": "2Clactfnn", "prefLabel": "2-chlooracetofenon" }, { "id": "concept:IMEVJVISCHQJRM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "126535-15-7", "formula": "C17H19F3N6O6S", "inchi": "InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28)", "iupacName": "methyl 2-[[4-dimethylamino-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoate", "pubchem": "92434", "smiles": "CC1=C(C(=CC=C1)C(=O)OC)S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)OCC(F)(F)F)N(C)C", "inchikey": "IMEVJVISCHQJRM-UHFFFAOYSA-N", "seeAlso": "compound:92434", "inScheme": "conceptscheme:chemische_stof", "notation": "TfsfrnC1y", "prefLabel": "triflusulfuron-methyl" }, { "id": "concept:IMEYSCIEAFLSQJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "59080-37-4", "60044-25-9" ], "formula": "C12H6Br4", "inchi": "InChI=1S/C12H6Br4/c13-7-4-5-9(14)8(6-7)12-10(15)2-1-3-11(12)16/h1-6H", "iupacName": "1,4-dibromo-2-(2,6-dibromophenyl)benzene", "pubchem": "91669", "smiles": "C1=CC(=C(C(=C1)Br)C2=C(C=CC(=C2)Br)Br)Br", "inchikey": "IMEYSCIEAFLSQJ-UHFFFAOYSA-N", "seeAlso": "compound:91669", "inScheme": "conceptscheme:chemische_stof", "notation": "PBB52", "prefLabel": "2,2',4,4'-tetrabroombifenyl" }, { "id": "concept:IMFACGCPASFAPR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "102-82-9", "168153-19-3" ], "formula": "C12H27N", "inchi": "InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3", "iupacName": "N,N-dibutylbutan-1-amine", "pubchem": "7622", "smiles": "CCCCN(CCCC)CCCC", "inchikey": "IMFACGCPASFAPR-UHFFFAOYSA-N", "seeAlso": "compound:7622", "inScheme": "conceptscheme:chemische_stof", "notation": "TC4yAe", "prefLabel": "tributylamine" }, { "id": "concept:IMHBYKMAHXWHRP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "101-05-3", "formula": "C9H5Cl3N4", "inchi": "InChI=1S/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16)", "iupacName": "4,6-Dichloro-N-(2-chlorophenyl)-1,3,5-triazin-2-amine", "pubchem": "7541", "smiles": "C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl", "inchikey": "IMHBYKMAHXWHRP-UHFFFAOYSA-N", "seeAlso": "compound:7541", "inScheme": "conceptscheme:chemische_stof", "notation": "anlzne", "prefLabel": "anilazine" }, { "id": "concept:IMIDOCRTMDIQIJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2032-59-9", "formula": "C11H16N2O2", "inchi": "InChI=1S/C11H16N2O2/c1-8-7-9(15-11(14)12-2)5-6-10(8)13(3)4/h5-7H,1-4H3,(H,12,14)", "iupacName": "(4-dimethylamino-3-methylphenyl) N-methylcarbamate", "pubchem": "16247", "smiles": "CC1=C(C=CC(=C1)OC(=O)NC)N(C)C", "inchikey": "IMIDOCRTMDIQIJ-UHFFFAOYSA-N", "seeAlso": "compound:16247", "inScheme": "conceptscheme:chemische_stof", "notation": "Aocb", "prefLabel": "aminocarb" }, { "id": "concept:IMKHDCBNRDRUEB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "15356-74-8", "17092-92-1", "19432-05-4" ], "formula": "C11H16O2", "inchi": "InChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3", "iupacName": "4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one", "pubchem": "27209", "smiles": "CC1(CCCC2(C1=CC(=O)O2)C)C", "inchikey": "IMKHDCBNRDRUEB-UHFFFAOYSA-N", "seeAlso": "compound:27209", "inScheme": "conceptscheme:chemische_stof", "notation": "5677aT4H447a", "prefLabel": "5,6,7,7a-tetrahydro-4,4,7a-trimethyl-2-benzofuranon" }, { "id": "concept:IMNFDUFMRHMDMM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "142-82-5", "44607-13-8", "8031-33-2" ], "formula": "C7H16", "inchi": "InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3", "iupacName": "HEPTANE", "pubchem": "8900", "smiles": "CCCCCCC", "inchikey": "IMNFDUFMRHMDMM-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2 'paraffinische koolwaterstoffen (behalve methaan)'", "seeAlso": "compound:8900", "altLabel": "n-heptaan", "inScheme": "conceptscheme:chemische_stof", "notation": "C7a", "prefLabel": "heptaan" }, { "id": "concept:IMROMDMJAWUWLK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "557-75-5", "9002-89-5" ], "formula": "C2H4O", "inchi": "InChI=1S/C2H4O/c1-2-3/h2-3H,1H2", "iupacName": "Ethenol", "pubchem": "11199", "smiles": "C=CO", "inchikey": "IMROMDMJAWUWLK-UHFFFAOYSA-N", "seeAlso": "compound:11199", "inScheme": "conceptscheme:chemische_stof", "notation": "polvnachl", "prefLabel": "polyvinylalcohol" }, { "id": "concept:IMRYETFJNLKUHK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "68140-48-7", "formula": "C18H26O", "inchi": "InChI=1S/C18H26O/c1-10(2)17-12(4)18(6,7)16-8-11(3)14(13(5)19)9-15(16)17/h8-10,12,17H,1-7H3", "iupacName": "1-(1,1,2,6-tetramethyl-3-propan-2-yl-2,3-dihydroinden-5-yl)ethanone", "pubchem": "91696", "smiles": "CC1C(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)C(C)C", "inchikey": "IMRYETFJNLKUHK-UHFFFAOYSA-N", "seeAlso": "compound:91696", "inScheme": "conceptscheme:chemische_stof", "notation": "ATTI", "prefLabel": "traseolide" }, { "id": "concept:IMSSROKUHAOUJS-MJCUULBUSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "43085-54-7", "53445-46-8", "72-33-3" ], "formula": "C21H26O2", "inchi": "InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1", "iupacName": "(8R,9S,13S,14S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol", "pubchem": "6291", "smiles": "CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OC", "inchikey": "IMSSROKUHAOUJS-MJCUULBUSA-N", "seeAlso": "compound:6291", "inScheme": "conceptscheme:chemische_stof", "notation": "mesnl", "prefLabel": "mestranol" }, { "id": "concept:IMUDHTPIFIBORV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "140-31-8", "formula": "C6H15N3", "inchi": "InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2", "iupacName": "2-piperazin-1-ylethanamine", "pubchem": "8795", "smiles": "C1CN(CCN1)CCN", "inchikey": "IMUDHTPIFIBORV-UHFFFAOYSA-N", "seeAlso": "compound:8795", "inScheme": "conceptscheme:chemische_stof", "notation": "2AoC2ypprzne", "prefLabel": "2-aminoethylpiperazine" }, { "id": "concept:INFDPOAKFNIJBF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "116047-10-0", "4685-14-7" ], "formula": "C12H14N2+2", "inchi": "InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2", "iupacName": "1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium", "pubchem": "15939", "smiles": "C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C", "inchikey": "INFDPOAKFNIJBF-UHFFFAOYSA-N", "seeAlso": "compound:15939", "inScheme": "conceptscheme:chemische_stof", "notation": "parqt", "prefLabel": "paraquat" }, { "id": "concept:INGSNVSERUZOAK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "19395-41-6", "formula": "C13H17NO2", "inchi": "InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)", "iupacName": "2-phenyl-2-piperidin-2-ylacetic acid", "pubchem": "86863", "smiles": "C1CCNC(C1)C(C2=CC=CC=C2)C(=O)O", "inchikey": "INGSNVSERUZOAK-UHFFFAOYSA-N", "seeAlso": "compound:86863", "inScheme": "conceptscheme:chemische_stof", "notation": "ritlnzr", "prefLabel": "ritalinezuur" }, { "id": "concept:INISTDXBRIBGOC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "69409-94-5", "79472-91-6" ], "formula": "C26H22ClF3N2O3", "inchi": "InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3", "iupacName": "[cyano-[3-(phenoxy)phenyl]methyl] 2-[[2-chloro-4-(trifluoromethyl)phenyl]amino]-3-methylbutanoate", "pubchem": "50516", "smiles": "CC(C)C(C(=O)OC(C#N)C1=CC(=CC=C1)OC2=CC=CC=C2)NC3=C(C=C(C=C3)C(F)(F)F)Cl", "inchikey": "INISTDXBRIBGOC-UHFFFAOYSA-N", "seeAlso": "compound:50516", "inScheme": "conceptscheme:chemische_stof", "notation": "flualnt", "prefLabel": "fluvalinaat" }, { "id": "concept:INISTDXBRIBGOC-XMMISQBUSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "102851-06-9", "formula": "C26H22ClF3N2O3", "inchi": "InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3/t23?,24-/m1/s1", "iupacName": "[cyano-[3-(phenoxy)phenyl]methyl] (2R)-2-[[2-chloro-4-(trifluoromethyl)phenyl]amino]-3-methylbutanoate", "pubchem": "91768", "smiles": "CC(C)C(C(=O)OC(C#N)C1=CC(=CC=C1)OC2=CC=CC=C2)NC3=C(C=C(C=C3)C(F)(F)F)Cl", "inchikey": "INISTDXBRIBGOC-XMMISQBUSA-N", "seeAlso": "compound:91768", "inScheme": "conceptscheme:chemische_stof", "notation": "taufvlnt", "prefLabel": "tau-fluvalinaat" }, { "id": "concept:INLLPKCGLOXCIV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "25951-54-6", "593-60-2" ], "formula": "C2H3Br", "inchi": "InChI=1S/C2H3Br/c1-2-3/h2H,1H2", "iupacName": "Bromoethene", "pubchem": "11641", "smiles": "C=CBr", "inchikey": "INLLPKCGLOXCIV-UHFFFAOYSA-N", "seeAlso": "compound:11641", "inScheme": "conceptscheme:chemische_stof", "notation": "BrC2e", "prefLabel": "broometheen" }, { "id": "concept:INMHJULHWVWVFN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "6654-64-4", "formula": "C10H8O9S3", "inchi": "InChI=1S/C10H8O9S3/c11-20(12,13)6-4-8-7(10(5-6)22(17,18)19)2-1-3-9(8)21(14,15)16/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)", "iupacName": "naphthalene-1,3,5-trisulfonic acid", "pubchem": "81165", "smiles": "C1=CC2=C(C=C(C=C2S(=O)(=O)O)S(=O)(=O)O)C(=C1)S(=O)(=O)O", "inchikey": "INMHJULHWVWVFN-UHFFFAOYSA-N", "seeAlso": "compound:81165", "inScheme": "conceptscheme:chemische_stof", "notation": "Naf135Tsfzr", "prefLabel": "naftaleen-1,3,5-trisulfonzuur" }, { "id": "concept:INQOMBQAUSQDDS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "147937-07-3", "74-88-4" ], "formula": "CH3I", "inchi": "InChI=1S/CH3I/c1-2/h1H3", "iupacName": "Iodomethane", "pubchem": "6328", "smiles": "CI", "inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N", "seeAlso": "compound:6328", "inScheme": "conceptscheme:chemische_stof", "notation": "IC1a", "prefLabel": "joodmethaan" }, { "id": "concept:INYDMNPNDHRJQJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "610-39-9", "formula": "C7H6N2O4", "inchi": "InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3", "iupacName": "4-Methyl-1,2-dinitrobenzene", "pubchem": "11883", "smiles": "CC1=CC(=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]", "inchikey": "INYDMNPNDHRJQJ-UHFFFAOYSA-N", "seeAlso": "compound:11883", "inScheme": "conceptscheme:chemische_stof", "notation": "34DNO2Tol", "prefLabel": "3,4-dinitrotolueen" }, { "id": "concept:IOEJYZSZYUROLN-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "143189-63-3", "148-18-5", "149099-81-0", "19622-06-1" ], "formula": "C5H10NNaS2", "inchi": "InChI=1S/C5H11NS2.Na/c1-3-6(4-2)5(7)8;/h3-4H2,1-2H3,(H,7,8);/q;+1/p-1", "iupacName": "sodium diethylaminomethanedithioate", "pubchem": "8990", "smiles": "CCN(CC)C(=S)[S-].[Na+]", "inchikey": "IOEJYZSZYUROLN-UHFFFAOYSA-M", "seeAlso": "compound:8990", "inScheme": "conceptscheme:chemische_stof", "notation": "DEDC", "prefLabel": "diethyldithiocarbamaat" }, { "id": "concept:IOFHZPVEQXTSQW-BXUZGUMPSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "38115-21-8", "formula": "C15H15N3O5S2", "inchi": "InChI=1S/C15H15N3O5S2/c19-5-8-6-25-14-11(13(21)18(14)12(8)15(22)23)17-10(20)7-24-9-1-3-16-4-2-9/h1-4,11,14,19H,5-7H2,(H,17,20)(H,22,23)/t11-,14-/m1/s1", "iupacName": "(6R,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid", "pubchem": "162287", "smiles": "C1C(=C(N2C(S1)C(C2=O)NC(=O)CSC3=CC=NC=C3)C(=O)O)CO", "inchikey": "IOFHZPVEQXTSQW-BXUZGUMPSA-N", "seeAlso": "compound:162287", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "desacetycefapirine" }, { "id": "concept:IOJUPLGTWVMSFF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "128366-28-9", "95-16-9" ], "formula": "C7H5NS", "inchi": "InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H", "iupacName": "1,3-benzothiazole", "pubchem": "7222", "smiles": "C1=CC=C2C(=C1)N=CS2", "inchikey": "IOJUPLGTWVMSFF-UHFFFAOYSA-N", "seeAlso": "compound:7222", "altLabel": "benzothiazole", "closeMatch": [ "wise:CAS_95-16-9", "concept:IOJUPLGTWVMSFF-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_95-16-9", "concept:IOJUPLGTWVMSFF-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_95-16-9", "concept:IOJUPLGTWVMSFF-UHFFFAOYSA-N" ], "notation": "benztazl", "prefLabel": "benzothiazool", "semanticRelation": [ "wise:CAS_95-16-9", "concept:IOJUPLGTWVMSFF-UHFFFAOYSA-N" ] }, { "id": "concept:IOPTXXRNXCPJGO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "53380-23-7", "formula": "C11H15NO4S", "inchi": "InChI=1S/C11H15NO4S/c1-3-17(14,15)8-9-6-4-5-7-10(9)16-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)", "iupacName": "[2-(ethylsulfonylmethyl)phenyl] N-methylcarbamate", "pubchem": "119490", "smiles": "CCS(=O)(=O)CC1=CC=CC=C1OC(=O)NC", "inchikey": "IOPTXXRNXCPJGO-UHFFFAOYSA-N", "seeAlso": "compound:119490", "inScheme": "conceptscheme:chemische_stof", "notation": "etofcbsfn", "prefLabel": "ethiofencarbsulfon" }, { "id": "concept:IOQPZZOEVPZRBK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "111-86-4", "191113-89-0", "68037-94-5" ], "formula": "C8H19N", "inchi": "InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3", "iupacName": "octan-1-amine", "pubchem": "8143", "smiles": "CCCCCCCCN", "inchikey": "IOQPZZOEVPZRBK-UHFFFAOYSA-N", "seeAlso": "compound:8143", "inScheme": "conceptscheme:chemische_stof", "notation": "1AoC8a", "prefLabel": "1-aminooctaan" }, { "id": "concept:IOUNQDKNJZEDEP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11129-09-2", "2310-17-0", "29562-46-7", "54182-71-7" ], "formula": "C12H15ClNO4PS2", "inchi": "InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3", "iupacName": "6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one", "pubchem": "4793", "smiles": "CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O", "inchikey": "IOUNQDKNJZEDEP-UHFFFAOYSA-N", "seeAlso": "compound:4793", "inScheme": "conceptscheme:chemische_stof", "notation": "fosln", "prefLabel": "fosalon" }, { "id": "concept:IOVCWXUNBOPUCH-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "114466-53-4", "12183-96-9", "14797-65-0" ], "formula": "NO2-", "inchi": "InChI=1S/HNO2/c2-1-3/h(H,2,3)/p-1", "iupacName": "NITRITE", "pubchem": "946", "smiles": "N(=O)[O-]", "inchikey": "IOVCWXUNBOPUCH-UHFFFAOYSA-M", "seeAlso": "compound:946", "closeMatch": [ "wise:CAS_14797-65-0", "concept:IOVCWXUNBOPUCH-UHFFFAOYSA-M" ], "exactMatch": [ "wise:CAS_14797-65-0", "concept:IOVCWXUNBOPUCH-UHFFFAOYSA-M" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_14797-65-0", "concept:IOVCWXUNBOPUCH-UHFFFAOYSA-M" ], "notation": "NO2", "prefLabel": "nitriet", "semanticRelation": [ "wise:CAS_14797-65-0", "concept:IOVCWXUNBOPUCH-UHFFFAOYSA-M" ] }, { "id": "concept:IOXAXYHXMLCCJJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "144651-06-9", "formula": "C17H18N4O6S", "inchi": "InChI=1S/C17H18N4O6S/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23)", "iupacName": "oxetan-3-yl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate", "pubchem": "86443", "smiles": "CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC3COC3)C", "inchikey": "IOXAXYHXMLCCJJ-UHFFFAOYSA-N", "seeAlso": "compound:86443", "inScheme": "conceptscheme:chemische_stof", "notation": "Oasfrn", "prefLabel": "oxasulfuron" }, { "id": "concept:IPCSVZSSVZVIGE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "116860-99-2", "212625-86-0", "57-10-3", "60605-23-4", "66321-94-6", "67701-02-4" ], "formula": "C16H32O2", "inchi": "InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)", "iupacName": "Hexadecanoic acid", "pubchem": "985", "smiles": "CCCCCCCCCCCCCCCC(=O)O", "inchikey": "IPCSVZSSVZVIGE-UHFFFAOYSA-N", "seeAlso": "compound:985", "inScheme": "conceptscheme:chemische_stof", "notation": "C16azr", "prefLabel": "hexadecaanzuur" }, { "id": "concept:IPKKHRVROFYTEK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "131-18-0", "formula": "C18H26O4", "inchi": "InChI=1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3", "iupacName": "dipentyl benzene-1,2-dicarboxylate", "pubchem": "8561", "smiles": "CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCC", "inchikey": "IPKKHRVROFYTEK-UHFFFAOYSA-N", "seeAlso": "compound:8561", "altLabel": "di-n-pentylftalaat", "closeMatch": [ "wise:CAS_131-18-0", "concept:IPKKHRVROFYTEK-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_131-18-0", "concept:IPKKHRVROFYTEK-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_131-18-0", "concept:IPKKHRVROFYTEK-UHFFFAOYSA-N" ], "notation": "DC5yFt", "prefLabel": "dipentylftalaat", "semanticRelation": [ "wise:CAS_131-18-0", "concept:IPKKHRVROFYTEK-UHFFFAOYSA-N" ] }, { "id": "concept:IPPAUTOBDWNELX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "77501-90-7", "formula": "C18H13ClF3NO7", "inchi": "InChI=1S/C18H13ClF3NO7/c1-2-28-16(24)9-29-17(25)12-8-11(4-5-14(12)23(26)27)30-15-6-3-10(7-13(15)19)18(20,21)22/h3-8H,2,9H2,1H3", "iupacName": "(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate", "pubchem": "53672", "smiles": "CCOC(=O)COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]", "inchikey": "IPPAUTOBDWNELX-UHFFFAOYSA-N", "seeAlso": "compound:53672", "inScheme": "conceptscheme:chemische_stof", "notation": "fluogcfnC2y", "prefLabel": "fluorglycofen-ethyl" }, { "id": "concept:IPRJXAGUEGOFGG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3622-84-2", "formula": "C10H15NO2S", "inchi": "InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3", "iupacName": "N-BUTYLBENZENESULFONAMIDE", "pubchem": "19241", "smiles": "CCCCNS(=O)(=O)C1=CC=CC=C1", "inchikey": "IPRJXAGUEGOFGG-UHFFFAOYSA-N", "seeAlso": "compound:19241", "inScheme": "conceptscheme:chemische_stof", "notation": "C4yBensfAd", "prefLabel": "butylbenzeensulfonamide" }, { "id": "concept:IQDGSYLLQPDQDV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "506-59-2", "formula": "C2H8ClN", "inchi": "InChI=1S/C2H7N.ClH/c1-3-2;/h3H,1-2H3;1H", "iupacName": "['N-Methylmethanamine hydrochloride', 'hydron; N-methylmethanamine; chloride']", "pubchem": "10473", "smiles": "CNC.Cl", "inchikey": "IQDGSYLLQPDQDV-UHFFFAOYSA-N", "seeAlso": "compound:10473", "inScheme": "conceptscheme:chemische_stof", "notation": "DC1yAeHCl", "prefLabel": "dimethylamine-hydrochloride" }, { "id": "concept:IQGKIPDJXCAMSM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "72459-58-6", "formula": "C10H6ClN5O", "inchi": "InChI=1S/C10H6ClN5O/c11-7-1-2-8-9(5-7)16(17)14-10(13-8)15-4-3-12-6-15/h1-6H", "iupacName": "7-chloro-3-imidazol-1-yl-1-oxido-1,2,4-benzotriazin-1-ium", "pubchem": "93422", "smiles": "C1=CC2=C(C=C1Cl)[N+](=NC(=N2)N3C=CN=C3)[O-]", "inchikey": "IQGKIPDJXCAMSM-UHFFFAOYSA-N", "seeAlso": "compound:93422", "inScheme": "conceptscheme:chemische_stof", "notation": "TazO", "prefLabel": "triazoxide" }, { "id": "concept:IQIBYAHJXQVQGB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1679-09-0", "formula": "C5H12S", "inchi": "InChI=1S/C5H12S/c1-4-5(2,3)6/h6H,4H2,1-3H3", "iupacName": "2-Methylbutane-2-thiol", "pubchem": "15511", "smiles": "CCC(C)(C)S", "inchikey": "IQIBYAHJXQVQGB-UHFFFAOYSA-N", "seeAlso": "compound:15511", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1yl2C4atol", "prefLabel": "2-methyl-2-butaanthiol" }, { "id": "concept:IQUPABOKLQSFBK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "88-75-5", "formula": "C6H5NO3", "inchi": "InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H", "iupacName": "['2-(dihydroxyamino)phenol', '2-Nitrophenol']", "pubchem": "6947", "smiles": "C1=CC=C(C(=C1)[N+](=O)[O-])O", "inchikey": "IQUPABOKLQSFBK-UHFFFAOYSA-N", "seeAlso": "compound:6947", "inScheme": "conceptscheme:chemische_stof", "notation": "2NO2Fol", "prefLabel": "2-nitrofenol" }, { "id": "concept:IQVNEKKDSLOHHK-FNCQTZNRSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "67485-29-4", "70829-12-8" ], "formula": "C25H24F6N4", "inchi": "InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/b13-7+,14-8+", "iupacName": "['N-[1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylideneamino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine', 'N-[[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]amino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine']", "pubchem": "5281875", "smiles": "CC1(CNC(=NC1)NN=C(C=CC2=CC=C(C=C2)C(F)(F)F)C=CC3=CC=C(C=C3)C(F)(F)F)C", "inchikey": "IQVNEKKDSLOHHK-FNCQTZNRSA-N", "seeAlso": "compound:5281875", "inScheme": "conceptscheme:chemische_stof", "notation": "hydC1ynn", "prefLabel": "hydramethylnon" }, { "id": "concept:IRCMYGHHKLLGHV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "26225-79-6", "formula": "C13H18O5S", "inchi": "InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3", "iupacName": "(2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methanesulfonate", "pubchem": "33360", "smiles": "CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C", "inchikey": "IRCMYGHHKLLGHV-UHFFFAOYSA-N", "seeAlso": "compound:33360", "altLabel": "ethofumesate", "closeMatch": [ "wise:CAS_26225-79-6", "concept:IRCMYGHHKLLGHV-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_26225-79-6", "concept:IRCMYGHHKLLGHV-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_26225-79-6", "concept:IRCMYGHHKLLGHV-UHFFFAOYSA-N" ], "notation": "etfmst", "prefLabel": "ethofumesaat", "semanticRelation": [ "wise:CAS_26225-79-6", "concept:IRCMYGHHKLLGHV-UHFFFAOYSA-N" ] }, { "id": "concept:IRIAEXORFWYRCZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "58128-78-2", "85-68-7" ], "formula": "C19H20O4", "inchi": "InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3", "iupacName": "O1-butyl O2-(phenylmethyl) benzene-1,2-dicarboxylate", "pubchem": "2347", "smiles": "CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2", "inchikey": "IRIAEXORFWYRCZ-UHFFFAOYSA-N", "seeAlso": "compound:2347", "altLabel": "butylbenzylftalaat", "closeMatch": [ "wise:CAS_85-68-7", "concept:IRIAEXORFWYRCZ-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_85-68-7", "concept:IRIAEXORFWYRCZ-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_85-68-7", "concept:IRIAEXORFWYRCZ-UHFFFAOYSA-N" ], "notation": "benzC4yFt", "prefLabel": "benzylbutylftalaat", "semanticRelation": [ "wise:CAS_85-68-7", "concept:IRIAEXORFWYRCZ-UHFFFAOYSA-N" ] }, { "id": "concept:IRLYGRLEBKCYPY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "609-54-1", "81789-92-6" ], "formula": "C8H10O3S", "inchi": "InChI=1S/C8H10O3S/c1-6-3-4-7(2)8(5-6)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)", "iupacName": "2,5-DIMETHYLBENZENESULFONIC ACID", "pubchem": "11868", "smiles": "CC1=CC(=C(C=C1)C)S(=O)(=O)O", "inchikey": "IRLYGRLEBKCYPY-UHFFFAOYSA-N", "seeAlso": "compound:11868", "inScheme": "conceptscheme:chemische_stof", "notation": "25DC1yBensfz", "prefLabel": "2,5-dimethylbenzeenesulfonzuur" }, { "id": "concept:IRMGVPILCPGYNQ-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "68105-02-2", "formula": "C30H64BrN", "inchi": "InChI=1S/C30H64N.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31(3,4)30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-30H2,1-4H3;1H/q+1;/p-1", "iupacName": "dimethyl-di(tetradecyl)azanium bromide", "pubchem": "3017829", "smiles": "CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCC.[Br-]", "inchikey": "IRMGVPILCPGYNQ-UHFFFAOYSA-M", "seeAlso": "compound:3017829", "inScheme": "conceptscheme:chemische_stof", "notation": "DC1yDC14yNH4", "prefLabel": "dimethylditetradecylammonium bromide" }, { "id": "concept:IROINLKCQGIITA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "886-50-0", "formula": "C10H19N5S", "inchi": "InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)", "iupacName": "N-tert-butyl-N'-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine", "pubchem": "13450", "smiles": "CCNC1=NC(=NC(=N1)SC)NC(C)(C)C", "inchikey": "IROINLKCQGIITA-UHFFFAOYSA-N", "seeAlso": "compound:13450", "altLabel": "terbutrin", "closeMatch": [ "wise:CAS_886-50-0", "concept:IROINLKCQGIITA-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_886-50-0", "concept:IROINLKCQGIITA-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_886-50-0", "concept:IROINLKCQGIITA-UHFFFAOYSA-N" ], "notation": "terbtn", "prefLabel": "terbutryn", "semanticRelation": [ "wise:CAS_886-50-0", "concept:IROINLKCQGIITA-UHFFFAOYSA-N" ] }, { "id": "concept:ISAVYTVYFVQUDY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "140-66-9", "37769-53-2", "85771-77-3" ], "formula": "C14H22O", "inchi": "InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3", "iupacName": "4-(2,4,4-trimethylpentan-2-yl)phenol", "pubchem": "8814", "smiles": "CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O", "inchikey": "ISAVYTVYFVQUDY-UHFFFAOYSA-N", "seeAlso": "compound:8814", "altLabel": "4-tert-octylfenol", "closeMatch": [ "wise:CAS_140-66-9", "concept:ISAVYTVYFVQUDY-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_140-66-9", "concept:ISAVYTVYFVQUDY-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_140-66-9", "concept:ISAVYTVYFVQUDY-UHFFFAOYSA-N" ], "notation": "4ttC8yFol", "prefLabel": "4-tertiair-octylfenol", "semanticRelation": [ "wise:CAS_140-66-9", "concept:ISAVYTVYFVQUDY-UHFFFAOYSA-N" ] }, { "id": "concept:ISERORSDFSDMDV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "38725-95-0", "formula": "C14H18ClNO3", "inchi": "InChI=1S/C14H18ClNO3/c1-3-10-6-5-7-11(4-2)14(10)16(9-13(18)19)12(17)8-15/h5-7H,3-4,8-9H2,1-2H3,(H,18,19)", "iupacName": "2-[(2-chloroacetyl)-(2,6-diethylphenyl)amino]acetic acid", "pubchem": "91627", "smiles": "CCC1=C(C(=CC=C1)CC)N(CC(=O)O)C(=O)CCl", "inchikey": "ISERORSDFSDMDV-UHFFFAOYSA-N", "seeAlso": "compound:91627", "inScheme": "conceptscheme:chemische_stof", "notation": "Dettl", "prefLabel": "diethatyl" }, { "id": "concept:ISEUFVQQFVOBCY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11126-75-3", "1610-18-0" ], "formula": "C10H19N5O", "inchi": "InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)", "iupacName": "6-methoxy-N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine", "pubchem": "4928", "smiles": "CC(C)NC1=NC(=NC(=N1)OC)NC(C)C", "inchikey": "ISEUFVQQFVOBCY-UHFFFAOYSA-N", "seeAlso": "compound:4928", "closeMatch": [ "wise:CAS_1610-18-0", "concept:ISEUFVQQFVOBCY-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_1610-18-0", "concept:ISEUFVQQFVOBCY-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_1610-18-0", "concept:ISEUFVQQFVOBCY-UHFFFAOYSA-N" ], "notation": "promtn", "prefLabel": "prometon", "semanticRelation": [ "wise:CAS_1610-18-0", "concept:ISEUFVQQFVOBCY-UHFFFAOYSA-N" ] }, { "id": "concept:ISPYQTSUDJAMAB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "25167-80-0", "95-57-8" ], "formula": "C6H5ClO", "inchi": "InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H", "iupacName": "2-Chlorophenol", "pubchem": "7245", "smiles": "C1=CC=C(C(=C1)O)Cl", "inchikey": "ISPYQTSUDJAMAB-UHFFFAOYSA-N", "seeAlso": "compound:7245", "closeMatch": [ "wise:CAS_95-57-8", "concept:ISPYQTSUDJAMAB-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_95-57-8", "concept:ISPYQTSUDJAMAB-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_95-57-8", "concept:ISPYQTSUDJAMAB-UHFFFAOYSA-N" ], "notation": "2ClFol", "prefLabel": "2-chloorfenol", "semanticRelation": [ "wise:CAS_95-57-8", "concept:ISPYQTSUDJAMAB-UHFFFAOYSA-N" ] }, { "id": "concept:ISRUGXGCCGIOQO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "114-26-1", "formula": "C11H15NO3", "inchi": "InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)", "iupacName": "(2-propan-2-yloxyphenyl) N-methylcarbamate", "pubchem": "4944", "smiles": "CC(C)OC1=CC=CC=C1OC(=O)NC", "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N", "seeAlso": "compound:4944", "inScheme": "conceptscheme:chemische_stof", "notation": "propxr", "prefLabel": "propoxur" }, { "id": "concept:ISWSIDIOOBJBQZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "108-95-2", "1336-35-2", "14534-23-7", "27073-41-2", "50356-25-7", "61788-41-8", "63496-48-0", "73607-76-8", "8002-07-1" ], "formula": "C6H6O", "inchi": "InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H", "iupacName": "PHENOL", "pubchem": "996", "smiles": "C1=CC=C(C=C1)O", "inchikey": "ISWSIDIOOBJBQZ-UHFFFAOYSA-N", "comment": [ "VLAR II bijl. 4.4.2", "VLAR III (D3, diverse art)" ], "seeAlso": "compound:996", "closeMatch": [ "wise:CAS_108-95-2", "concept:ISWSIDIOOBJBQZ-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_108-95-2", "concept:ISWSIDIOOBJBQZ-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_108-95-2", "concept:ISWSIDIOOBJBQZ-UHFFFAOYSA-N" ], "notation": "Fol", "prefLabel": "fenol", "semanticRelation": [ "wise:CAS_108-95-2", "concept:ISWSIDIOOBJBQZ-UHFFFAOYSA-N" ] }, { "id": "concept:ISXSCDLOGDJUNJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1663-39-4", "782475-36-9" ], "formula": "C7H12O2", "inchi": "InChI=1S/C7H12O2/c1-5-6(8)9-7(2,3)4/h5H,1H2,2-4H3", "iupacName": "tert-butyl prop-2-enoate", "pubchem": "15458", "smiles": "CC(C)(C)OC(=O)C=C", "inchikey": "ISXSCDLOGDJUNJ-UHFFFAOYSA-N", "seeAlso": "compound:15458", "inScheme": "conceptscheme:chemische_stof", "notation": "ttC4yaclt", "prefLabel": "tertiair-butylacrylaat" }, { "id": "concept:ITKAIUGKVKDENI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "105779-78-0", "formula": "C20H28ClN3O2", "inchi": "InChI=1S/C20H28ClN3O2/c1-5-17-19(21)20(24-13-23-17)22-10-12-26-18-8-7-16(9-11-25-6-2)14(3)15(18)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,23,24)", "iupacName": "5-chloro-N-[2-[4-(2-ethoxyethyl)-2,3-dimethylphenoxy]ethyl]-6-ethylpyrimidin-4-amine", "pubchem": "6451139", "smiles": "CCC1=C(C(=NC=N1)NCCOC2=C(C(=C(C=C2)CCOCC)C)C)Cl", "inchikey": "ITKAIUGKVKDENI-UHFFFAOYSA-N", "seeAlso": "compound:6451139", "inScheme": "conceptscheme:chemische_stof", "notation": "pyrmdfn", "prefLabel": "pyrimidifen" }, { "id": "concept:ITQTTZVARXURQS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "108-99-6", "61204-14-6", "82005-08-1" ], "formula": "C6H7N", "inchi": "InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3", "iupacName": "3-Methylpyridine", "pubchem": "7970", "smiles": "CC1=CN=CC=C1", "inchikey": "ITQTTZVARXURQS-UHFFFAOYSA-N", "seeAlso": "compound:7970", "inScheme": "conceptscheme:chemische_stof", "notation": "3C1yprdne", "prefLabel": "3-methylpyridine" }, { "id": "concept:ITVQAKZNYJEWKS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11096-25-6", "12676-46-9", "26399-36-0", "52002-14-9" ], "formula": "C14H16F3N3O4", "inchi": "InChI=1S/C14H16F3N3O4/c1-2-5-18(8-9-3-4-9)13-11(19(21)22)6-10(14(15,16)17)7-12(13)20(23)24/h6-7,9H,2-5,8H2,1H3", "iupacName": "N-(cyclopropylmethyl)-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline", "pubchem": "33500", "smiles": "CCCN(CC1CC1)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]", "inchikey": "ITVQAKZNYJEWKS-UHFFFAOYSA-N", "seeAlso": "compound:33500", "inScheme": "conceptscheme:chemische_stof", "notation": "profrlne", "prefLabel": "profluraline" }, { "id": "concept:IUBSYMUCCVWXPE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "37350-58-6", "51384-51-1", "54163-88-1" ], "formula": "C15H25NO3", "inchi": "InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3", "iupacName": "1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol", "pubchem": "4171", "smiles": "CC(C)NCC(COC1=CC=C(C=C1)CCOC)O", "inchikey": "IUBSYMUCCVWXPE-UHFFFAOYSA-N", "seeAlso": "compound:4171", "closeMatch": [ "wise:CAS_37350-58-6", "concept:IUBSYMUCCVWXPE-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_37350-58-6", "concept:IUBSYMUCCVWXPE-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_37350-58-6", "concept:IUBSYMUCCVWXPE-UHFFFAOYSA-N" ], "notation": "metpll", "prefLabel": "metoprolol", "semanticRelation": [ "wise:CAS_37350-58-6", "concept:IUBSYMUCCVWXPE-UHFFFAOYSA-N" ] }, { "id": "concept:IUJDSEJGGMCXSG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "59709-53-4", "76-75-5" ], "formula": "C11H18N2O2S", "inchi": "InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)", "iupacName": "5-ethyl-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione", "pubchem": "1244", "smiles": "CCCC(C)C1(C(=O)NC(=NC1=O)S)CC", "inchikey": "IUJDSEJGGMCXSG-UHFFFAOYSA-N", "seeAlso": "compound:1244", "inScheme": "conceptscheme:chemische_stof", "notation": "toptl", "prefLabel": "thiopental" }, { "id": "concept:IUTPYMGCWINGEY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "31508-00-6", "formula": "C12H5Cl5", "inchi": "InChI=1S/C12H5Cl5/c13-8-2-1-6(3-10(8)15)7-4-11(16)12(17)5-9(7)14/h1-5H", "iupacName": "1,2,4-trichloro-5-(3,4-dichlorophenyl)benzene", "pubchem": "35823", "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl", "inchikey": "IUTPYMGCWINGEY-UHFFFAOYSA-N", "comment": "VLAR III (D3) 'dioxineachtige PCB's'", "seeAlso": "compound:35823", "altLabel": [ "2,3',4,4',5-pentachloorbifenyl (pcb118)", "PCB 118", "pcb 118" ], "closeMatch": [ "wise:CAS_31508-00-6", "concept:IUTPYMGCWINGEY-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_31508-00-6", "concept:IUTPYMGCWINGEY-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_31508-00-6", "concept:IUTPYMGCWINGEY-UHFFFAOYSA-N" ], "notation": "PCB118", "prefLabel": "2,3',4,4',5-pentachloorbifenyl", "semanticRelation": [ "wise:CAS_31508-00-6", "concept:IUTPYMGCWINGEY-UHFFFAOYSA-N" ] }, { "id": "concept:IUYHQGMDSZOPDZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "25323-68-6", "55702-46-0" ], "formula": "C12H7Cl3", "inchi": "InChI=1S/C12H7Cl3/c13-10-7-6-9(11(14)12(10)15)8-4-2-1-3-5-8/h1-7H", "iupacName": "1,2,3-trichloro-4-phenylbenzene", "pubchem": "41541", "smiles": "C1=CC=C(C=C1)C2=C(C(=C(C=C2)Cl)Cl)Cl", "inchikey": "IUYHQGMDSZOPDZ-UHFFFAOYSA-N", "seeAlso": "compound:41541", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB21", "prefLabel": "2,3,4-trichloorbifenyl" }, { "id": "concept:IUZFQERQUZLNKQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "28772-56-7", "formula": "C30H23BrO4", "inchi": "InChI=1S/C30H23BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25-26,32,34H,18H2", "iupacName": "3-[3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]-2-hydroxychromen-4-one", "pubchem": "34322", "smiles": "C1=CC=C(C=C1)C(CC(C2=CC=C(C=C2)C3=CC=C(C=C3)Br)O)C4=C(OC5=CC=CC=C5C4=O)O", "inchikey": "IUZFQERQUZLNKQ-UHFFFAOYSA-N", "seeAlso": "compound:34322", "inScheme": "conceptscheme:chemische_stof", "notation": "bromdoln", "prefLabel": "bromadiolon" }, { "id": "concept:IVDRCZNHVGQBHZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "64470-88-8", "64700-56-7" ], "formula": "C13H16Cl3NO4", "inchi": "InChI=1S/C13H16Cl3NO4/c1-2-3-4-19-5-6-20-11(18)8-21-13-10(15)7-9(14)12(16)17-13/h7H,2-6,8H2,1H3", "iupacName": "2-butoxyethyl 2-(3,5,6-trichloropyridin-2-yl)oxyacetate", "pubchem": "47455", "smiles": "CCCCOCCOC(=O)COC1=NC(=C(C=C1Cl)Cl)Cl", "inchikey": "IVDRCZNHVGQBHZ-UHFFFAOYSA-N", "seeAlso": "compound:47455", "inScheme": "conceptscheme:chemische_stof", "notation": "TcpC4OxC2yEs", "prefLabel": "triclopyr-butoxyethylester" }, { "id": "concept:IVENSCMCQBJAKW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1007-28-9", "formula": "C5H8ClN5", "inchi": "InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)", "iupacName": "6-Chloro-N-ethyl-1,3,5-triazine-2,4-diamine", "pubchem": "13878", "smiles": "CCNC1=NC(=NC(=N1)N)Cl", "inchikey": "IVENSCMCQBJAKW-UHFFFAOYSA-N", "seeAlso": "compound:13878", "closeMatch": [ "wise:CAS_1007-28-9", "concept:IVENSCMCQBJAKW-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_1007-28-9", "concept:IVENSCMCQBJAKW-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_1007-28-9", "concept:IVENSCMCQBJAKW-UHFFFAOYSA-N" ], "notation": "desiC3yatzne", "prefLabel": "desisopropylatrazine", "semanticRelation": [ "wise:CAS_1007-28-9", "concept:IVENSCMCQBJAKW-UHFFFAOYSA-N" ] }, { "id": "concept:IVJISJACKSSFGE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "59588-07-7", "59588-08-8", "68002-20-0", "68002-21-1", "68002-24-4", "68002-25-5", "68036-97-5", "68037-27-4", "68511-73-9", "68511-75-1", "68955-24-8" ], "formula": "C4H8N6O", "inchi": "InChI=1S/C3H6N6.CH2O/c4-1-7-2(5)9-3(6)8-1;1-2/h(H6,4,5,6,7,8,9);1H2", "iupacName": "formaldehyde; 1,3,5-triazine-2,4,6-triamine", "pubchem": "93374", "smiles": "C=O.C1(=NC(=NC(=N1)N)N)N", "inchikey": "IVJISJACKSSFGE-UHFFFAOYSA-N", "seeAlso": "compound:93374", "inScheme": "conceptscheme:chemische_stof", "notation": "melmnplmmfAh", "prefLabel": "melamine, polymeer met formaldehyde en methanol" }, { "id": "concept:IVSZLXZYQVIEFR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "108-38-3", "formula": "C8H10", "inchi": "InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3", "iupacName": "1,3-Dimethylbenzene", "pubchem": "7929", "smiles": "CC1=CC(=CC=C1)C", "inchikey": "IVSZLXZYQVIEFR-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2 'xylenen'", "seeAlso": "compound:7929", "altLabel": [ "1,3-Dimethylbenzeen", "1,3-xyleen", "m-xyleen" ], "closeMatch": [ "wise:CAS_108-38-3", "concept:IVSZLXZYQVIEFR-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_108-38-3", "concept:IVSZLXZYQVIEFR-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_108-38-3", "concept:IVSZLXZYQVIEFR-UHFFFAOYSA-N" ], "notation": "13xyln", "prefLabel": "meta-xyleen", "semanticRelation": [ "wise:CAS_108-38-3", "concept:IVSZLXZYQVIEFR-UHFFFAOYSA-N" ] }, { "id": "concept:IVUXTESCPZUGJC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1982-47-4", "formula": "C15H15ClN2O2", "inchi": "InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19)", "iupacName": "3-[4-(4-chlorophenoxy)phenyl]-1,1-dimethylurea", "pubchem": "16115", "smiles": "CN(C)C(=O)NC1=CC=C(C=C1)OC2=CC=C(C=C2)Cl", "inchikey": "IVUXTESCPZUGJC-UHFFFAOYSA-N", "seeAlso": "compound:16115", "inScheme": "conceptscheme:chemische_stof", "notation": "Cloxrn", "prefLabel": "chlooroxuron" }, { "id": "concept:IWDCLRJOBJJRNH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "106-44-5", "1319-77-3", "2876-02-0", "72269-62-6" ], "formula": "C7H8O", "inchi": "InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3", "iupacName": "4-Methylphenol", "pubchem": "2879", "smiles": "CC1=CC=C(C=C1)O", "inchikey": "IWDCLRJOBJJRNH-UHFFFAOYSA-N", "seeAlso": "compound:2879", "altLabel": [ "4-methylfenol (p-cresol)", "p-cresol" ], "closeMatch": [ "wise:CAS_106-44-5", "concept:IWDCLRJOBJJRNH-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_106-44-5", "concept:IWDCLRJOBJJRNH-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_106-44-5", "concept:IWDCLRJOBJJRNH-UHFFFAOYSA-N" ], "notation": [ "pcresl", "scresl" ], "prefLabel": "4-methylfenol", "semanticRelation": [ "wise:CAS_106-44-5", "concept:IWDCLRJOBJJRNH-UHFFFAOYSA-N" ] }, { "id": "concept:IWDQPCIQCXRBQP-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "140-56-7", "150-70-9" ], "formula": "C8H10N3NaO3S", "inchi": "InChI=1S/C8H11N3O3S.Na/c1-11(2)8-5-3-7(4-6-8)9-10-15(12,13)14;/h3-6H,1-2H3,(H,12,13,14);/q;+1/p-1", "iupacName": "sodium N-(4-dimethylaminophenyl)iminosulfamate", "pubchem": "8807", "smiles": "CN(C)C1=CC=C(C=C1)N=NS(=O)(=O)[O-].[Na+]", "inchikey": "IWDQPCIQCXRBQP-UHFFFAOYSA-M", "seeAlso": "compound:8807", "inScheme": "conceptscheme:chemische_stof", "notation": "fenmnsf", "prefLabel": "fenaminosulf" }, { "id": "concept:IWEDIXLBFLAXBO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1918-00-9", "62610-39-3" ], "formula": "C8H6Cl2O3", "inchi": "InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)", "iupacName": "3,6-Dichloro-2-methoxybenzoic acid", "pubchem": "3030", "smiles": "COC1=C(C=CC(=C1C(=O)O)Cl)Cl", "inchikey": "IWEDIXLBFLAXBO-UHFFFAOYSA-N", "seeAlso": "compound:3030", "closeMatch": [ "wise:CAS_1918-00-9", "concept:IWEDIXLBFLAXBO-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_1918-00-9", "concept:IWEDIXLBFLAXBO-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_1918-00-9", "concept:IWEDIXLBFLAXBO-UHFFFAOYSA-N" ], "notation": "Dcba", "prefLabel": "dicamba", "semanticRelation": [ "wise:CAS_1918-00-9", "concept:IWEDIXLBFLAXBO-UHFFFAOYSA-N" ] }, { "id": "concept:IXBQSRWSVIBXNC-ANPQUZCZSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "118399-22-7", "formula": "C41H60N8O10", "inchi": "InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8+", "iupacName": "(2E)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid", "pubchem": "6437077", "smiles": "CC=C1C(=O)NC(C(C(=O)NC(C(=O)NC(C(C(=O)NC(CCC(=O)N1C)C(=O)O)C)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C)CCCN=C(N)N)C)C(=O)O", "inchikey": "IXBQSRWSVIBXNC-ANPQUZCZSA-N", "seeAlso": "compound:6437077", "inScheme": "conceptscheme:chemische_stof", "notation": "nodlrn", "prefLabel": "nodularin" }, { "id": "concept:IXKVYSRDIVLASR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "29988-16-7", "formula": "C22H38O", "inchi": "InChI=1S/C22H38O/c1-3-5-7-9-11-13-16-20-17-15-19-22(23)21(20)18-14-12-10-8-6-4-2/h15,17,19,23H,3-14,16,18H2,1-2H3", "iupacName": "2,3-dioctylphenol", "pubchem": "121608", "smiles": "CCCCCCCCC1=C(C(=CC=C1)O)CCCCCCCC", "inchikey": "IXKVYSRDIVLASR-UHFFFAOYSA-N", "seeAlso": "compound:121608", "inScheme": "conceptscheme:chemische_stof", "notation": "23DC8yFol", "prefLabel": "2,3-dioctylfenol" }, { "id": "concept:IXORZMNAPKEEDV-QTWFBFKQSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "77-06-5", "formula": "C19H22O6", "inchi": "InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16?,17+,18+,19-/m1/s1", "iupacName": "(1R,2R,5S,8S,9S,10R,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid", "pubchem": "439551", "smiles": "CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O", "inchikey": "IXORZMNAPKEEDV-QTWFBFKQSA-N", "seeAlso": "compound:439551", "inScheme": "conceptscheme:chemische_stof", "notation": "gebbrlnzr", "prefLabel": "gibberellinezuur" }, { "id": "concept:IXQGCWUGDFDQMF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "25429-37-2", "90-00-6" ], "formula": "C8H10O", "inchi": "InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3", "iupacName": "2-Ethylphenol", "pubchem": "6997", "smiles": "CCC1=CC=CC=C1O", "inchikey": "IXQGCWUGDFDQMF-UHFFFAOYSA-N", "seeAlso": "compound:6997", "inScheme": "conceptscheme:chemische_stof", "notation": "2C2yFol", "prefLabel": "2-ethylfenol" }, { "id": "concept:IXSZQYVWNJNRAL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "153233-91-1", "formula": "C21H23F2NO2", "inchi": "InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3", "iupacName": "4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole", "pubchem": "153974", "smiles": "CCOC1=C(C=CC(=C1)C(C)(C)C)C2COC(=N2)C3=C(C=CC=C3F)F", "inchikey": "IXSZQYVWNJNRAL-UHFFFAOYSA-N", "seeAlso": "compound:153974", "inScheme": "conceptscheme:chemische_stof", "notation": "etxzl", "prefLabel": "etoxazool" }, { "id": "concept:IYIKLHRQXLHMJQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1951-25-3", "formula": "C25H29I2NO3", "inchi": "InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3", "iupacName": "(2-butyl-1-benzofuran-3-yl)-[4-(2-diethylaminoethoxy)-3,5-diiodophenyl]methanone", "pubchem": "2157", "smiles": "CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I", "inchikey": "IYIKLHRQXLHMJQ-UHFFFAOYSA-N", "seeAlso": "compound:2157", "inScheme": "conceptscheme:chemische_stof", "notation": "amodne", "prefLabel": "amiodarone" }, { "id": "concept:IYJYQHRNMMNLRH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11138-49-1", "12393-50-9", "12598-12-8", "1302-42-7", "162264-71-3", "180395-80-6", "7758-17-0" ], "formula": "AlNaO2", "inchi": "InChI=1S/Al.Na.2O/q-1;+1;;", "iupacName": "sodium;dioxoalumanuide", "pubchem": "14766", "smiles": "O=[Al-]=O.[Na+]", "inchikey": "IYJYQHRNMMNLRH-UHFFFAOYSA-N", "seeAlso": "compound:14766", "inScheme": "conceptscheme:chemische_stof", "notation": "Naalmnt", "prefLabel": "natriumaluminaat" }, { "id": "concept:IYXMNTLBLQNMLM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "624-18-0", "formula": "C6H10Cl2N2", "inchi": "InChI=1S/C6H8N2.2ClH/c7-5-1-2-6(8)4-3-5;;/h1-4H,7-8H2;2*1H", "iupacName": "benzene-1,4-diamine dihydrochloride", "pubchem": "12205", "smiles": "C1=CC(=CC=C1N)N.Cl.Cl", "inchikey": "IYXMNTLBLQNMLM-UHFFFAOYSA-N", "seeAlso": "compound:12205", "inScheme": "conceptscheme:chemische_stof", "notation": "14DAoBenDHCl", "prefLabel": "1,4-diaminobenzeen dihydrochloride" }, { "id": "concept:IYZWUWBAFUBNCH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "33146-45-1", "formula": "C12H8Cl2", "inchi": "InChI=1S/C12H8Cl2/c13-10-7-4-8-11(14)12(10)9-5-2-1-3-6-9/h1-8H", "iupacName": "1,3-dichloro-2-phenylbenzene", "pubchem": "36342", "smiles": "C1=CC=C(C=C1)C2=C(C=CC=C2Cl)Cl", "inchikey": "IYZWUWBAFUBNCH-UHFFFAOYSA-N", "seeAlso": "compound:36342", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB10", "prefLabel": "2,6-dichloorbifenyl" }, { "id": "concept:IZEKFCXSFNUWAM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "58-32-2", "formula": "C24H40N8O4", "inchi": "InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2", "iupacName": "2-[[2-(bis(2-hydroxyethyl)amino)-4,8-di(piperidin-1-yl)pyrimido[6,5-e]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol", "pubchem": "3108", "smiles": "C1CCN(CC1)C2=NC(=NC3=C2N=C(N=C3N4CCCCC4)N(CCO)CCO)N(CCO)CCO", "inchikey": "IZEKFCXSFNUWAM-UHFFFAOYSA-N", "seeAlso": "compound:3108", "altLabel": "dipyramidol", "inScheme": "conceptscheme:chemische_stof", "notation": "Dpyrdml", "prefLabel": "dipyridamol" }, { "id": "concept:IZEZAMILKKYOPW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2683-43-4", "formula": "C6H4Cl2N2O2", "inchi": "InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2", "iupacName": "2,4-Dichloro-6-nitroaniline", "pubchem": "75893", "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])N)Cl)Cl", "inchikey": "IZEZAMILKKYOPW-UHFFFAOYSA-N", "seeAlso": "compound:75893", "inScheme": "conceptscheme:chemische_stof", "notation": "24DCl6NO2An", "prefLabel": "2,4-dichloor-6-nitroaniline" }, { "id": "concept:IZFZCMFMJKDHJZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "37893-02-0", "formula": "C17H10F6N4S", "inchi": "InChI=1S/C17H10F6N4S/c18-16(19,20)25-13-14(26-17(21,22)23)28-15(24-11-7-3-1-4-8-11)27(13)12-9-5-2-6-10-12/h1-10H", "iupacName": "N2,3-di(phenyl)-N4,N5-bis(trifluoromethyl)-1,3-thiazolidine-2,4,5-triimine", "pubchem": "91625", "smiles": "C1=CC=C(C=C1)N=C2N(C(=NC(F)(F)F)C(=NC(F)(F)F)S2)C3=CC=CC=C3", "inchikey": "IZFZCMFMJKDHJZ-UHFFFAOYSA-N", "seeAlso": "compound:91625", "inScheme": "conceptscheme:chemische_stof", "notation": "flubzmne", "prefLabel": "flubenzimine" }, { "id": "concept:IZHZFAQWVKBTSL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "53494-70-5", "7378-10-1" ], "formula": "C12H8Cl6O", "inchi": "InChI=1S/C12H8Cl6O/c13-8-9(14)6-2-1-3(7(6)19)4-5(2)11(9,16)12(17,18)10(4,8)15/h2-6,8H,1H2", "iupacName": "1,2,2,3,10,11-hexachloropentacyclo[5.4.1.03,10.04,12.05,9]dodecan-8-one", "pubchem": "62060", "smiles": "C1C2C3C4C1C(=O)C2C5(C3(C(C4(C5Cl)Cl)(Cl)Cl)Cl)Cl", "inchikey": "IZHZFAQWVKBTSL-UHFFFAOYSA-N", "seeAlso": "compound:62060", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "endrin keton" }, { "id": "concept:IZLVFLOBTPURLP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3251-56-7", "formula": "C7H7NO4", "inchi": "InChI=1S/C7H7NO4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3", "iupacName": "2-Methoxy-4-nitrophenol", "pubchem": "76738", "smiles": "COC1=C(C=CC(=C1)[N+](=O)[O-])O", "inchikey": "IZLVFLOBTPURLP-UHFFFAOYSA-N", "seeAlso": "compound:76738", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1ox4NO2Fol", "prefLabel": "2-methoxy-4-nitrofenol" }, { "id": "concept:IZNAUZVEFQFMON-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "55724-73-7", "formula": "C8H16O3", "inchi": "InChI=1S/C8H16O3/c1-2-3-6-11-7-4-5-8(9)10/h2-7H2,1H3,(H,9,10)", "iupacName": "4-BUTOXYBUTANOIC ACID", "pubchem": "41562", "smiles": "CCCCOCCCC(=O)O", "inchikey": "IZNAUZVEFQFMON-UHFFFAOYSA-N", "seeAlso": "compound:41562", "inScheme": "conceptscheme:chemische_stof", "notation": "4C4oxC4azr", "prefLabel": "4-butoxybutaanzuur" }, { "id": "concept:IZUKQUVSCNEFMJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "528-29-0", "formula": "C6H4N2O4", "inchi": "InChI=1S/C6H4N2O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H", "iupacName": "1,2-Dinitrobenzene", "pubchem": "10707", "smiles": "C1=CC=C(C(=C1)[N+](=O)[O-])[N+](=O)[O-]", "inchikey": "IZUKQUVSCNEFMJ-UHFFFAOYSA-N", "seeAlso": "compound:10707", "inScheme": "conceptscheme:chemische_stof", "notation": "12DNO2Ben", "prefLabel": "1,2-dinitrobenzeen" }, { "id": "concept:IZUPBVBPLAPZRR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "101802-54-4", "39390-77-7", "87-86-5" ], "formula": "C6HCl5O", "inchi": "InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H", "iupacName": "2,3,4,5,6-Pentachlorophenol", "pubchem": "992", "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O", "inchikey": "IZUPBVBPLAPZRR-UHFFFAOYSA-N", "seeAlso": "compound:992", "closeMatch": [ "wise:CAS_87-86-5", "concept:IZUPBVBPLAPZRR-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_87-86-5", "concept:IZUPBVBPLAPZRR-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_87-86-5", "concept:IZUPBVBPLAPZRR-UHFFFAOYSA-N" ], "notation": "PeClFol", "prefLabel": "pentachloorfenol", "semanticRelation": [ "wise:CAS_87-86-5", "concept:IZUPBVBPLAPZRR-UHFFFAOYSA-N" ] }, { "id": "concept:JAHJITLFJSDRCG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11064-17-8", "31472-83-0", "52663-78-2", "55722-26-4" ], "formula": "C12H2Cl8", "inchi": "InChI=1S/C12H2Cl8/c13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17/h1-2H", "iupacName": "1,2,3,4,5-pentachloro-6-(2,3,4-trichlorophenyl)benzene", "pubchem": "40485", "smiles": "C1=CC(=C(C(=C1C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "JAHJITLFJSDRCG-UHFFFAOYSA-N", "seeAlso": "compound:40485", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB195", "prefLabel": "2,2',3,3',4,4',5,6-octachloorbifenyl" }, { "id": "concept:JANBFCARANRIKJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "605-50-5", "formula": "C18H26O4", "inchi": "InChI=1S/C18H26O4/c1-13(2)9-11-21-17(19)15-7-5-6-8-16(15)18(20)22-12-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3", "iupacName": "bis(3-methylbutyl) benzene-1,2-dicarboxylate", "pubchem": "69059", "smiles": "CC(C)CCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)C", "inchikey": "JANBFCARANRIKJ-UHFFFAOYSA-N", "seeAlso": "compound:69059", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "di-isopentylftalaat" }, { "id": "concept:JARKCYVAAOWBJS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "66-25-1", "formula": "C6H12O", "inchi": "InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3", "iupacName": "Hexanal", "pubchem": "6184", "smiles": "CCCCCC=O", "inchikey": "JARKCYVAAOWBJS-UHFFFAOYSA-N", "seeAlso": "compound:6184", "inScheme": "conceptscheme:chemische_stof", "notation": "C6al", "prefLabel": "hexanal" }, { "id": "concept:JARYYMUOCXVXNK-CSLFJTBJSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "37248-47-8", "formula": "C20H35NO13", "inchi": "InChI=1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/t7-,8+,9+,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20+/m1/s1", "iupacName": "(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,4S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-1-cyclohex-2-enyl]amino]cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol", "pubchem": "443629", "smiles": "C1C(C(C(C(C1NC2C=C(C(C(C2O)O)O)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O)CO", "inchikey": "JARYYMUOCXVXNK-CSLFJTBJSA-N", "seeAlso": "compound:443629", "inScheme": "conceptscheme:chemische_stof", "notation": "valdmcne", "prefLabel": "validamycine" }, { "id": "concept:JAWPQJDOQPSNIQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "64744-50-9", "formula": "C9H15NO", "inchi": "InChI=1S/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11)", "iupacName": "2-azaspiro[4.5]decan-3-one", "pubchem": "47457", "smiles": "C1CCC2(CC1)CC(=O)NC2", "inchikey": "JAWPQJDOQPSNIQ-UHFFFAOYSA-N", "seeAlso": "compound:47457", "inScheme": "conceptscheme:chemische_stof", "notation": "gabptnltm", "prefLabel": "gabapentine-lactam" }, { "id": "concept:JAZBEHYOTPTENJ-JLNKQSITSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10417-94-4", "25377-48-4" ], "formula": "C20H30O2", "inchi": "InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-", "iupacName": "(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid", "pubchem": "446284", "smiles": "CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O", "inchikey": "JAZBEHYOTPTENJ-JLNKQSITSA-N", "seeAlso": "compound:446284", "inScheme": "conceptscheme:chemische_stof", "notation": "cC20aPezr", "prefLabel": "cis-5,8,11,14,17-eicosapentaeenzuur" }, { "id": "concept:JAZJVWLGNLCNDD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "21923-23-9", "51052-59-6" ], "formula": "C11H15Cl2O3PS2", "inchi": "InChI=1S/C11H15Cl2O3PS2/c1-4-14-17(18,15-5-2)16-10-6-9(13)11(19-3)7-8(10)12/h6-7H,4-5H2,1-3H3", "iupacName": "(2,5-dichloro-4-methylsulfanylphenoxy)-diethoxy-sulfanylidenephosphorane", "pubchem": "30859", "smiles": "CCOP(=S)(OCC)OC1=CC(=C(C=C1Cl)SC)Cl", "inchikey": "JAZJVWLGNLCNDD-UHFFFAOYSA-N", "seeAlso": "compound:30859", "altLabel": "chloorthiofos i", "inScheme": "conceptscheme:chemische_stof", "notation": "CltofsI", "prefLabel": "chloorthiofos I" }, { "id": "concept:JBCUKQQIWSWEOK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "4273-98-7", "formula": "C12H11NO2S", "inchi": "InChI=1S/C12H11NO2S/c13-11-8-4-5-9-12(11)16(14,15)10-6-2-1-3-7-10/h1-9H,13H2", "iupacName": "2-phenylsulfonylaniline", "pubchem": "77956", "smiles": "C1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2N", "inchikey": "JBCUKQQIWSWEOK-UHFFFAOYSA-N", "seeAlso": "compound:77956", "inScheme": "conceptscheme:chemische_stof", "notation": "2FysfnAn", "prefLabel": "2-(fenylsulfonyl)aniline" }, { "id": "concept:JBDHZKLJNAIJNC-LLVKDONJSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "105512-06-9", "126301-94-8", "126572-25-6" ], "formula": "C17H13ClFNO4", "inchi": "InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3/t11-/m1/s1", "iupacName": "prop-2-ynyl (2R)-2-[4-(5-chloro-3-fluoropyridin-2-yl)oxyphenoxy]propanoate", "pubchem": "92431", "smiles": "CC(C(=O)OCC#C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)F", "inchikey": "JBDHZKLJNAIJNC-LLVKDONJSA-N", "seeAlso": "compound:92431", "inScheme": "conceptscheme:chemische_stof", "notation": "clodnfppgl", "prefLabel": "clodinafop-propargyl" }, { "id": "concept:JBIJLHTVPXGSAM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "91-59-8", "formula": "C10H9N", "inchi": "InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2", "iupacName": "naphthalen-2-amine", "pubchem": "7057", "smiles": "C1=CC=C2C=C(C=CC2=C1)N", "inchikey": "JBIJLHTVPXGSAM-UHFFFAOYSA-N", "comment": "VLAREM II bijlage 4.4.2", "seeAlso": "compound:7057", "altLabel": "2-aminonaftaleen", "inScheme": "conceptscheme:chemische_stof", "notation": "2AoNaf", "prefLabel": "2-naftylamine" }, { "id": "concept:JBIROUFYLSSYDX-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10328-35-5", "107397-84-2", "139-07-1", "51796-11-3", "67377-59-7", "78565-22-7", "8038-88-8", "95078-12-9" ], "formula": "C21H38ClN", "inchi": "InChI=1S/C21H38N.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H/q+1;/p-1", "iupacName": "benzyl-dodecyl-dimethylazanium chloride", "pubchem": "8753", "smiles": "CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]", "inchikey": "JBIROUFYLSSYDX-UHFFFAOYSA-M", "seeAlso": "compound:8753", "inScheme": "conceptscheme:chemische_stof", "notation": "DDBAC", "prefLabel": "dodecyldimethylbenzylammoniumchloride" }, { "id": "concept:JBKVHLHDHHXQEQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "105-60-2", "117955-36-9", "168214-28-6", "2953-03-9", "32838-21-4", "32838-23-6", "34876-18-1" ], "formula": "C6H11NO", "inchi": "InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)", "iupacName": "azepan-2-one", "pubchem": "7768", "smiles": "C1CCC(=O)NCC1", "inchikey": "JBKVHLHDHHXQEQ-UHFFFAOYSA-N", "seeAlso": "compound:7768", "inScheme": "conceptscheme:chemische_stof", "notation": "ecapltm", "prefLabel": "epsilon-caprolactam" }, { "id": "concept:JBXZCPXEYAEMJS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "6627-34-5", "formula": "C6H4Cl2N2O2", "inchi": "InChI=1S/C6H4Cl2N2O2/c7-3-2-6(10(11)12)4(8)1-5(3)9/h1-2H,9H2", "iupacName": "2,5-Dichloro-4-nitroaniline", "pubchem": "23108", "smiles": "C1=C(C(=CC(=C1Cl)[N+](=O)[O-])Cl)N", "inchikey": "JBXZCPXEYAEMJS-UHFFFAOYSA-N", "seeAlso": "compound:23108", "inScheme": "conceptscheme:chemische_stof", "notation": "25DCl4NO2An", "prefLabel": "2,5-dichloor-4-nitroaniline" }, { "id": "concept:JCDWETOKTFWTHA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3112-85-4", "formula": "C7H8O2S", "inchi": "InChI=1S/C7H8O2S/c1-10(8,9)7-5-3-2-4-6-7/h2-6H,1H3", "iupacName": "methylsulfonylbenzene", "pubchem": "18369", "smiles": "CS(=O)(=O)C1=CC=CC=C1", "inchikey": "JCDWETOKTFWTHA-UHFFFAOYSA-N", "seeAlso": "compound:18369", "inScheme": "conceptscheme:chemische_stof", "notation": "C1yFysfn", "prefLabel": "methylfenylsulfon" }, { "id": "concept:JCMNMOBHVPONLD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2043-47-2", "formula": "C6H5F9O", "inchi": "InChI=1S/C6H5F9O/c7-3(8,1-2-16)4(9,10)5(11,12)6(13,14)15/h16H,1-2H2", "iupacName": "3,3,4,4,5,5,6,6,6-nonafluorohexan-1-ol", "pubchem": "74883", "smiles": "C(CO)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F", "inchikey": "JCMNMOBHVPONLD-UHFFFAOYSA-N", "seeAlso": "compound:74883", "inScheme": "conceptscheme:chemische_stof", "notation": "42FTOH", "prefLabel": "perfluorethylethanol 4:2" }, { "id": "concept:JCRIDWXIBSEOEG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "573-56-8", "formula": "C6H4N2O5", "inchi": "InChI=1S/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H", "iupacName": "2,6-Dinitrophenol", "pubchem": "11312", "smiles": "C1=CC(=C(C(=C1)[N+](=O)[O-])O)[N+](=O)[O-]", "inchikey": "JCRIDWXIBSEOEG-UHFFFAOYSA-N", "seeAlso": "compound:11312", "inScheme": "conceptscheme:chemische_stof", "notation": "26DNO2Fol", "prefLabel": "2,6-dinitrofenol" }, { "id": "concept:JCTXKRPTIMZBJT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "127894-68-2", "144-19-4" ], "formula": "C8H18O2", "inchi": "InChI=1S/C8H18O2/c1-6(2)7(10)8(3,4)5-9/h6-7,9-10H,5H2,1-4H3", "iupacName": "2,2,4-Trimethylpentane-1,3-diol", "pubchem": "8946", "smiles": "CC(C)C(C(C)(C)CO)O", "inchikey": "JCTXKRPTIMZBJT-UHFFFAOYSA-N", "seeAlso": "compound:8946", "inScheme": "conceptscheme:chemische_stof", "notation": "224TC1y13C5a", "prefLabel": "2,2,4-trimethyl-1,3-pentaandiol" }, { "id": "concept:JCVAWLVWQDNEGS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "63665-16-7", "formula": "C10H25NO5S", "inchi": "InChI=1S/C6H15NO2.C4H8O2S.H2O/c1-5(8)3-7-4-6(2)9;5-7(6)3-1-2-4-7;/h5-9H,3-4H2,1-2H3;1-4H2;1H2", "iupacName": "1-(2-hydroxypropylamino)propan-2-ol; thiolane 1,1-dioxide; hydrate", "pubchem": "190009", "smiles": "CC(CNCC(C)O)O.C1CCS(=O)(=O)C1.O", "inchikey": "JCVAWLVWQDNEGS-UHFFFAOYSA-N", "seeAlso": "compound:190009", "altLabel": "sulfinol D", "inScheme": "conceptscheme:chemische_stof", "notation": "sulfnD", "prefLabel": "sulfinol d" }, { "id": "concept:JCXGWMGPZLAOME-AKLPVKDBSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14913-49-6", "formula": "Bi", "inchi": "InChI=1S/Bi/i1+3", "iupacName": "bismuth-212", "pubchem": "6335500", "smiles": "[Bi]", "inchikey": "JCXGWMGPZLAOME-AKLPVKDBSA-N", "seeAlso": "compound:6335500", "inScheme": "conceptscheme:chemische_stof", "notation": "Bi212", "prefLabel": "bismuth 212" }, { "id": "concept:JCXGWMGPZLAOME-BKFZFHPZSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14733-03-0", "formula": "Bi", "inchi": "InChI=1S/Bi/i1+5", "iupacName": "bismuth-214", "pubchem": "6328549", "smiles": "[Bi]", "inchikey": "JCXGWMGPZLAOME-BKFZFHPZSA-N", "seeAlso": "compound:6328549", "inScheme": "conceptscheme:chemische_stof", "notation": "Bi214", "prefLabel": "bismuth 214" }, { "id": "concept:JCXGWMGPZLAOME-OIOBTWANSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15776-19-9", "formula": "Bi", "inchi": "InChI=1S/Bi/i1-3", "iupacName": "bismuth-206", "pubchem": "6336623", "smiles": "[Bi]", "inchikey": "JCXGWMGPZLAOME-OIOBTWANSA-N", "seeAlso": "compound:6336623", "inScheme": "conceptscheme:chemische_stof", "notation": "Bi206", "prefLabel": "bismuth 206" }, { "id": "concept:JCXGWMGPZLAOME-OUBTZVSYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14331-79-4", "formula": "Bi", "inchi": "InChI=1S/Bi/i1+1", "iupacName": "bismuth-210", "pubchem": "6328547", "smiles": "[Bi]", "inchikey": "JCXGWMGPZLAOME-OUBTZVSYSA-N", "seeAlso": "compound:6328547", "inScheme": "conceptscheme:chemische_stof", "notation": "Bi210", "prefLabel": "bismuth 210" }, { "id": "concept:JCXGWMGPZLAOME-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "17000-07-6", "24267-48-9", "25243-76-9", "7440-69-9" ], "formula": "Bi", "inchi": "InChI=1S/Bi", "iupacName": "BISMUTH", "pubchem": "5359367", "smiles": "[Bi]", "inchikey": "JCXGWMGPZLAOME-UHFFFAOYSA-N", "seeAlso": "compound:5359367", "inScheme": "conceptscheme:chemische_stof", "notation": "Bi", "prefLabel": "bismut" }, { "id": "concept:JCXGWMGPZLAOME-YPZZEJLDSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13982-38-2", "formula": "Bi", "inchi": "InChI=1S/Bi/i1-2", "iupacName": "bismuth-207", "pubchem": "6335818", "smiles": "[Bi]", "inchikey": "JCXGWMGPZLAOME-YPZZEJLDSA-N", "seeAlso": "compound:6335818", "inScheme": "conceptscheme:chemische_stof", "notation": "Bi207", "prefLabel": "bismuth 207" }, { "id": "concept:JCXJVPUVTGWSNB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10102-44-0", "119990-11-3", "127999-62-6", "50443-93-1", "56003-83-9", "66252-28-6", "78246-05-6" ], "formula": "NO2", "inchi": "InChI=1S/NO2/c2-1-3", "iupacName": "Nitrogen dioxide", "pubchem": "3032552", "smiles": "N(=O)[O]", "inchikey": "JCXJVPUVTGWSNB-UHFFFAOYSA-N", "comment": [ "VLAR II bijl. 4.4.2", "VLAR II diverse art.", "VLAR bijl. 2.5.3. 'NO2'" ], "seeAlso": "compound:3032552", "altLabel": "stikstofdioxide (NO2)", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "stikstofdioxide" }, { "id": "concept:JCYPECIVGRXBMO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "55964-95-9", "60-11-7", "77126-00-2" ], "formula": "C14H15N3", "inchi": "InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3", "iupacName": "N,N-dimethyl-4-phenyldiazenylaniline", "pubchem": "6053", "smiles": "CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2", "inchikey": "JCYPECIVGRXBMO-UHFFFAOYSA-N", "seeAlso": "compound:6053", "inScheme": "conceptscheme:chemische_stof", "notation": "4DC1yAoazBen", "prefLabel": "4-dimethylaminoazobenzeen" }, { "id": "concept:JDEJGVSZUIJWBM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "29256-93-7", "609-72-3" ], "formula": "C9H13N", "inchi": "InChI=1S/C9H13N/c1-8-6-4-5-7-9(8)10(2)3/h4-7H,1-3H3", "iupacName": "N,N,2-Trimethylaniline", "pubchem": "11869", "smiles": "CC1=CC=CC=C1N(C)C", "inchikey": "JDEJGVSZUIJWBM-UHFFFAOYSA-N", "seeAlso": "compound:11869", "altLabel": "n,n,2-trimethylaniline", "inScheme": "conceptscheme:chemische_stof", "notation": "NN2TC1yAn", "prefLabel": "N,N,2-trimethylaniline" }, { "id": "concept:JDMFXJULNGEPOI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "51225-19-5", "608-31-1" ], "formula": "C6H5Cl2N", "inchi": "InChI=1S/C6H5Cl2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2", "iupacName": "2,6-DICHLOROANILINE", "pubchem": "11846", "smiles": "C1=CC(=C(C(=C1)Cl)N)Cl", "inchikey": "JDMFXJULNGEPOI-UHFFFAOYSA-N", "seeAlso": "compound:11846", "closeMatch": [ "wise:CAS_608-31-1", "concept:JDMFXJULNGEPOI-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_608-31-1", "concept:JDMFXJULNGEPOI-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_608-31-1", "concept:JDMFXJULNGEPOI-UHFFFAOYSA-N" ], "notation": "26DClAn", "prefLabel": "2,6-dichlooraniline", "semanticRelation": [ "wise:CAS_608-31-1", "concept:JDMFXJULNGEPOI-UHFFFAOYSA-N" ] }, { "id": "concept:JDRFUUBRGGDEIZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "136365-67-8", "2300-66-5" ], "formula": "C10H13Cl2NO3", "inchi": "InChI=1S/C8H6Cl2O3.C2H7N/c1-13-7-5(10)3-2-4(9)6(7)8(11)12;1-3-2/h2-3H,1H3,(H,11,12);3H,1-2H3", "iupacName": "3,6-dichloro-2-methoxybenzoic acid; N-methylmethanamine", "pubchem": "16811", "smiles": "CNC.COC1=C(C=CC(=C1C(=O)O)Cl)Cl", "inchikey": "JDRFUUBRGGDEIZ-UHFFFAOYSA-N", "seeAlso": "compound:16811", "inScheme": "conceptscheme:chemische_stof", "notation": "DC1yAeDcba", "prefLabel": "dimethylamine dicamba" }, { "id": "concept:JDSHMPZPIAZGSV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "108-78-1", "130392-03-9", "169314-62-9", "504-18-7", "65544-34-5", "67757-43-1", "68379-55-5", "70371-19-6", "94977-27-2" ], "formula": "C3H6N6", "inchi": "InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)", "iupacName": "1,3,5-Triazine-2,4,6-triamine", "pubchem": "7955", "smiles": "C1(=NC(=NC(=N1)N)N)N", "inchikey": "JDSHMPZPIAZGSV-UHFFFAOYSA-N", "seeAlso": "compound:7955", "altLabel": "1,3,5-Triazine-2,4,6-triamine (Melamine)", "inScheme": "conceptscheme:chemische_stof", "notation": "135Tazn246TA", "prefLabel": "1,3,5-triazine-2,4,6-triamine" }, { "id": "concept:JDUYPUMQALQRCN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "101-55-3", "formula": "C12H9BrO", "inchi": "InChI=1S/C12H9BrO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H", "iupacName": "1-bromo-4-(phenoxy)benzene", "pubchem": "7565", "smiles": "C1=CC=C(C=C1)OC2=CC=C(C=C2)Br", "inchikey": "JDUYPUMQALQRCN-UHFFFAOYSA-N", "seeAlso": "compound:7565", "inScheme": "conceptscheme:chemische_stof", "notation": "4BrFyFyEtr", "prefLabel": "4-broomfenylfenylether" }, { "id": "concept:JDWJZEXJARCHAT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2406-68-0", "formula": "C6H7Sn", "inchi": "InChI=1S/C6H7.Sn/c1-2-4-6-5-3-1;/h1-5H,6H2;", "iupacName": "1-cyclohexa-2,4-dienyltin", "pubchem": "6335496", "smiles": "C1C=CC=CC1[Sn]", "inchikey": "JDWJZEXJARCHAT-UHFFFAOYSA-N", "seeAlso": "compound:6335496", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "monofenyltin" }, { "id": "concept:JDZUWXRNKHXZFE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "74472-52-9", "formula": "C12H2Cl8", "inchi": "InChI=1S/C12H2Cl8/c13-3-1-4(14)6(5(15)2-3)7-8(16)10(18)12(20)11(19)9(7)17/h1-2H", "iupacName": "1,2,3,4,5-pentachloro-6-(2,4,6-trichlorophenyl)benzene", "pubchem": "91721", "smiles": "C1=C(C=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "JDZUWXRNKHXZFE-UHFFFAOYSA-N", "seeAlso": "compound:91721", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB204", "prefLabel": "2,2',3,4,4',5,6,6'-octachloorbifenyl" }, { "id": "concept:JEDYYFXHPAIBGR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "134605-64-4", "formula": "C20H18ClF3N2O6", "inchi": "InChI=1S/C20H18ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10H,1,8H2,2-4H3", "iupacName": "(2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate", "pubchem": "11826859", "smiles": "CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)Cl", "inchikey": "JEDYYFXHPAIBGR-UHFFFAOYSA-N", "seeAlso": "compound:11826859", "inScheme": "conceptscheme:chemische_stof", "notation": "butfncl", "prefLabel": "butafenacil" }, { "id": "concept:JEEQUUSFXYRPRK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15869-94-0", "formula": "C10H22", "inchi": "InChI=1S/C10H22/c1-5-9(3)7-8-10(4)6-2/h9-10H,5-8H2,1-4H3", "iupacName": "3,6-Dimethyloctane", "pubchem": "85927", "smiles": "CCC(C)CCC(C)CC", "inchikey": "JEEQUUSFXYRPRK-UHFFFAOYSA-N", "seeAlso": "compound:85927", "inScheme": "conceptscheme:chemische_stof", "notation": "36DC1yC8a", "prefLabel": "3,6-dimethyloctaan" }, { "id": "concept:JEWUXLHWYRSHJK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "128903-21-9", "formula": "C3HCl2F5", "inchi": "InChI=1S/C3HCl2F5/c4-2(5,1(6)7)3(8,9)10/h1H", "iupacName": "2,2-DICHLORO-1,1,1,3,3-PENTAFLUOROPROPANE", "pubchem": "62315", "smiles": "C(C(C(F)(F)F)(Cl)Cl)(F)F", "inchikey": "JEWUXLHWYRSHJK-UHFFFAOYSA-N", "seeAlso": "compound:62315", "inScheme": "conceptscheme:chemische_stof", "notation": "HCFK225aa", "prefLabel": "2,2-dichloor-1,1,1,3,3-pentafluorpropaan" }, { "id": "concept:JEYJJJXOFWNEHN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "57117-44-9", "formula": "C12H2Cl6O", "inchi": "InChI=1S/C12H2Cl6O/c13-4-1-3-7-6(2-5(14)8(15)10(7)17)19-12(3)11(18)9(4)16/h1-2H", "iupacName": "1,2,3,6,7,8-HEXACHLORODIBENZOFURAN", "pubchem": "42140", "smiles": "C1=C2C3=C(C(=C(C=C3OC2=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "JEYJJJXOFWNEHN-UHFFFAOYSA-N", "comment": [ "VLAR II+ bijlagen", "VLAR III (D3, diverse art) 'dioxinen en furanen'" ], "seeAlso": "compound:42140", "altLabel": [ " 1,2,3,6,7,8-hexachloordibenzofuraan", "1,2,3,6,7,8-hexachloordibenzofuraan", "1,2,3,6,7,8-hexachloordibenzofuran" ], "closeMatch": [ "wise:CAS_57117-44-9", "concept:JEYJJJXOFWNEHN-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_57117-44-9", "concept:JEYJJJXOFWNEHN-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_57117-44-9", "concept:JEYJJJXOFWNEHN-UHFFFAOYSA-N" ], "notation": "PCDF121", "prefLabel": "1,2,3,6,7,8-hexachloordibenzofuraan (hxcdf)", "semanticRelation": [ "wise:CAS_57117-44-9", "concept:JEYJJJXOFWNEHN-UHFFFAOYSA-N" ] }, { "id": "concept:JFALSRSLKYAFGM-AHCXROLUSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13966-29-5", "formula": "U", "inchi": "InChI=1S/U/i1-4", "iupacName": "uranium-234", "pubchem": "61704", "smiles": "[U]", "inchikey": "JFALSRSLKYAFGM-AHCXROLUSA-N", "seeAlso": "compound:61704", "inScheme": "conceptscheme:chemische_stof", "notation": "U234", "prefLabel": "uranium 234" }, { "id": "concept:JFALSRSLKYAFGM-BJUDXGSMSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14269-75-1", "formula": "U", "inchi": "InChI=1S/U/i1-1", "iupacName": "uranium-237", "pubchem": "167047", "smiles": "[U]", "inchikey": "JFALSRSLKYAFGM-BJUDXGSMSA-N", "seeAlso": "compound:167047", "inScheme": "conceptscheme:chemische_stof", "notation": "U237", "prefLabel": "uranium 237" }, { "id": "concept:JFALSRSLKYAFGM-NOHWODKXSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15700-08-0", "formula": "U", "inchi": "InChI=1S/U/i1-7", "iupacName": "uranium-231", "pubchem": "177622", "smiles": "[U]", "inchikey": "JFALSRSLKYAFGM-NOHWODKXSA-N", "seeAlso": "compound:177622", "inScheme": "conceptscheme:chemische_stof", "notation": "U231", "prefLabel": "uranium 231" }, { "id": "concept:JFALSRSLKYAFGM-OIOBTWANSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15117-96-1", "formula": "U", "inchi": "InChI=1S/U/i1-3", "iupacName": "uranium-235", "pubchem": "61784", "smiles": "[U]", "inchikey": "JFALSRSLKYAFGM-OIOBTWANSA-N", "seeAlso": "compound:61784", "inScheme": "conceptscheme:chemische_stof", "notation": "U235", "prefLabel": "uranium 235" }, { "id": "concept:JFALSRSLKYAFGM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "13598-56-6", "16089-60-4", "22541-40-8", "24678-82-8", "7440-61-1" ], "formula": "U", "inchi": "InChI=1S/U", "iupacName": "URANIUM", "pubchem": "23989", "smiles": "[U]", "inchikey": "JFALSRSLKYAFGM-UHFFFAOYSA-N", "seeAlso": "compound:23989", "altLabel": "Uranium 238", "closeMatch": [ "wise:CAS_7440-61-1", "concept:JFALSRSLKYAFGM-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_7440-61-1", "concept:JFALSRSLKYAFGM-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_7440-61-1", "concept:JFALSRSLKYAFGM-UHFFFAOYSA-N" ], "notation": [ "U", "U238" ], "prefLabel": "uranium", "semanticRelation": [ "wise:CAS_7440-61-1", "concept:JFALSRSLKYAFGM-UHFFFAOYSA-N" ] }, { "id": "concept:JFDZBHWFFUWGJE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "100-47-0", "formula": "C7H5N", "inchi": "InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H", "iupacName": "Benzonitrile", "pubchem": "7505", "smiles": "C1=CC=C(C=C1)C#N", "inchikey": "JFDZBHWFFUWGJE-UHFFFAOYSA-N", "seeAlso": "compound:7505", "inScheme": "conceptscheme:chemische_stof", "notation": "benzntl", "prefLabel": "benzonitril" }, { "id": "concept:JFIMDKGRGPNPRQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "40186-72-9", "53742-07-7", "55684-91-8" ], "formula": "C12HCl9", "inchi": "InChI=1S/C12HCl9/c13-3-1-2(5(14)9(18)6(3)15)4-7(16)10(19)12(21)11(20)8(4)17/h1H", "iupacName": "1,2,3,4,5-pentachloro-6-(2,3,4,5-tetrachlorophenyl)benzene", "pubchem": "38411", "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl", "inchikey": "JFIMDKGRGPNPRQ-UHFFFAOYSA-N", "seeAlso": "compound:38411", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB206", "prefLabel": "2,2',3,3',4,4',5,5',6-nonachloorbifenyl" }, { "id": "concept:JFPVXVDWJQMJEE-SWWZKJRFSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "55268-75-2", "formula": "C16H16N4O8S", "inchi": "InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9+/t10-,14-/m1/s1", "iupacName": "['(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-furan-2-yl-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid', '(6R,7R)-3-(carbamoyloxymethyl)-7-[(2-furan-2-yl-2-methoxyiminoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid']", "pubchem": "5361202", "smiles": "CON=C(C1=CC=CO1)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O", "inchikey": "JFPVXVDWJQMJEE-SWWZKJRFSA-N", "seeAlso": "compound:5361202", "inScheme": "conceptscheme:chemische_stof", "notation": "cefrxm", "prefLabel": "cefuroxim" }, { "id": "concept:JFSPBVWPKOEZCB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "24691-80-3", "68445-15-8" ], "formula": "C12H11NO2", "inchi": "InChI=1S/C12H11NO2/c1-9-11(7-8-15-9)12(14)13-10-5-3-2-4-6-10/h2-8H,1H3,(H,13,14)", "iupacName": "2-methyl-N-phenylfuran-3-carboxamide", "pubchem": "90590", "smiles": "CC1=C(C=CO1)C(=O)NC2=CC=CC=C2", "inchikey": "JFSPBVWPKOEZCB-UHFFFAOYSA-N", "seeAlso": "compound:90590", "inScheme": "conceptscheme:chemische_stof", "notation": "fenfrm", "prefLabel": "fenfuram" }, { "id": "concept:JGFYQVQAXANWJU-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "62-74-8", "formula": "C2H2FNaO2", "inchi": "InChI=1S/C2H3FO2.Na/c3-1-2(4)5;/h1H2,(H,4,5);/q;+1/p-1", "iupacName": "sodium 2-fluoroacetate", "pubchem": "6123", "smiles": "C(C(=O)[O-])F.[Na+]", "inchikey": "JGFYQVQAXANWJU-UHFFFAOYSA-M", "seeAlso": "compound:6123", "inScheme": "conceptscheme:chemische_stof", "notation": "NaFactt", "prefLabel": "natriumfluoracetaat" }, { "id": "concept:JGKJMBOJWVAMIJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2451-01-6", "formula": "C10H22O3", "inchi": "InChI=1S/C10H20O2.H2O/c1-9(2,11)8-4-6-10(3,12)7-5-8;/h8,11-12H,4-7H2,1-3H3;1H2", "iupacName": "4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol hydrate", "pubchem": "17141", "smiles": "CC1(CCC(CC1)C(C)(C)O)O.O", "inchikey": "JGKJMBOJWVAMIJ-UHFFFAOYSA-N", "seeAlso": "compound:17141", "inScheme": "conceptscheme:chemische_stof", "notation": "terpihdt", "prefLabel": "terpinhydraat" }, { "id": "concept:JGSARLDLIJGVTE-MBNYWOFBSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "61-33-6", "formula": "C16H18N2O4S", "inchi": "InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1", "iupacName": "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid", "pubchem": "5904", "smiles": "CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C", "inchikey": "JGSARLDLIJGVTE-MBNYWOFBSA-N", "seeAlso": "compound:5904", "altLabel": [ "benzylpenicilline", "penicilline g" ], "inScheme": "conceptscheme:chemische_stof", "notation": "penclnG", "prefLabel": "penicilline G" }, { "id": "concept:JGTNAGYHADQMCM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "375-73-5", "59933-66-3" ], "formula": "C4HF9O3S", "inchi": "InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16)", "iupacName": "1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid", "pubchem": "67815", "smiles": "C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F", "inchikey": "JGTNAGYHADQMCM-UHFFFAOYSA-N", "seeAlso": "compound:67815", "altLabel": [ "perfluor-n-butaansulfonzuur", "perfluorbutaansulfonzuur (pfbs)", "perfluorbutaansulfonzuur" ], "inScheme": "conceptscheme:chemische_stof", "notation": [ "L_PFBS", "PFBS" ], "prefLabel": "perfluor-n-butaansulfonzuur (pfbs)" }, { "id": "concept:JHBKHLUZVFWLAG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12408-10-5", "63697-22-3", "95-94-3" ], "formula": "C6H2Cl4", "inchi": "InChI=1S/C6H2Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H", "iupacName": "1,2,4,5-Tetrachlorobenzene", "pubchem": "7270", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)Cl", "inchikey": "JHBKHLUZVFWLAG-UHFFFAOYSA-N", "seeAlso": "compound:7270", "altLabel": "tetrachloorbenzeen", "closeMatch": [ "wise:CAS_95-94-3", "concept:JHBKHLUZVFWLAG-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_95-94-3", "concept:JHBKHLUZVFWLAG-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_95-94-3", "concept:JHBKHLUZVFWLAG-UHFFFAOYSA-N" ], "notation": [ "1245T4ClBen", "T4ClBen" ], "prefLabel": "1,2,4,5-tetrachloorbenzeen", "semanticRelation": [ "wise:CAS_95-94-3", "concept:JHBKHLUZVFWLAG-UHFFFAOYSA-N" ] }, { "id": "concept:JHFAEUICJHBVHB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "16990-73-1", "59-48-3" ], "formula": "C8H7NO", "inchi": "InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-5,9-10H", "iupacName": "1H-Indol-2-ol", "pubchem": "65531", "smiles": "C1=CC=C2C(=C1)C=C(N2)O", "inchikey": "JHFAEUICJHBVHB-UHFFFAOYSA-N", "seeAlso": "compound:65531", "inScheme": "conceptscheme:chemische_stof", "notation": "23DHindl2on", "prefLabel": "2,3-dihydroindol-2-on" }, { "id": "concept:JHIVVAPYMSGYDF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "108-94-1", "11119-77-0", "9003-41-2", "9075-99-4" ], "formula": "C6H10O", "inchi": "InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2", "iupacName": "Cyclohexanone", "pubchem": "7967", "smiles": "C1CCC(=O)CC1", "inchikey": "JHIVVAPYMSGYDF-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2", "seeAlso": "compound:7967", "inScheme": "conceptscheme:chemische_stof", "notation": "cycC6on", "prefLabel": "cyclohexanon" }, { "id": "concept:JHJOOSLFWRRSGU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "299-84-3", "formula": "C8H8Cl3O3PS", "inchi": "InChI=1S/C8H8Cl3O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3", "iupacName": "dimethoxy-sulfanylidene-(2,4,5-trichlorophenoxy)phosphorane", "pubchem": "9298", "smiles": "COP(=S)(OC)OC1=CC(=C(C=C1Cl)Cl)Cl", "inchikey": "JHJOOSLFWRRSGU-UHFFFAOYSA-N", "seeAlso": "compound:9298", "closeMatch": [ "wise:CAS_299-84-3", "concept:JHJOOSLFWRRSGU-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_299-84-3", "concept:JHJOOSLFWRRSGU-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_299-84-3", "concept:JHJOOSLFWRRSGU-UHFFFAOYSA-N" ], "notation": "fenClfs", "prefLabel": "fenchloorfos", "semanticRelation": [ "wise:CAS_299-84-3", "concept:JHJOOSLFWRRSGU-UHFFFAOYSA-N" ] }, { "id": "concept:JHRWWRDRBPCWTF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "2425-06-1", "2939-80-2", "30017-05-1", "61913-12-0" ], "formula": "C10H9Cl4NO2S", "inchi": "InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2", "iupacName": "2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione", "pubchem": "17038", "smiles": "C1C=CCC2C1C(=O)N(C2=O)SC(C(Cl)Cl)(Cl)Cl", "inchikey": "JHRWWRDRBPCWTF-UHFFFAOYSA-N", "seeAlso": "compound:17038", "inScheme": "conceptscheme:chemische_stof", "notation": "captfl", "prefLabel": "captafol" }, { "id": "concept:JHSPCUHPSIUQRB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "2008-58-4", "70852-53-8" ], "formula": "C7H5Cl2NO", "inchi": "InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)", "iupacName": "2,6-Dichlorobenzamide", "pubchem": "16183", "smiles": "C1=CC(=C(C(=C1)Cl)C(=O)N)Cl", "inchikey": "JHSPCUHPSIUQRB-UHFFFAOYSA-N", "seeAlso": "compound:16183", "altLabel": "2,6-dichlorobenzamide (bam)", "closeMatch": [ "wise:CAS_2008-58-4", "concept:JHSPCUHPSIUQRB-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_2008-58-4", "concept:JHSPCUHPSIUQRB-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_2008-58-4", "concept:JHSPCUHPSIUQRB-UHFFFAOYSA-N" ], "notation": "26DClBenAd", "prefLabel": "2,6-dichloorbenzamide", "semanticRelation": [ "wise:CAS_2008-58-4", "concept:JHSPCUHPSIUQRB-UHFFFAOYSA-N" ] }, { "id": "concept:JHWNWJKBPDFINM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "115296-76-9", "115296-77-0", "125081-69-8", "148308-40-1", "161865-23-2", "25038-74-8", "70099-82-0", "947-04-6" ], "formula": "C12H23NO", "inchi": "InChI=1S/C12H23NO/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-12/h1-11H2,(H,13,14)", "iupacName": "1-azacyclotridecan-2-one", "pubchem": "13690", "smiles": "C1CCCCCC(=O)NCCCCC1", "inchikey": "JHWNWJKBPDFINM-UHFFFAOYSA-N", "seeAlso": "compound:13690", "inScheme": "conceptscheme:chemische_stof", "notation": "azccC13on2", "prefLabel": "azacyclotridecan-2-on" }, { "id": "concept:JIAARYAFYJHUJI-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "53917-99-0", "7646-85-7" ], "formula": "Cl2Zn", "inchi": "InChI=1S/2ClH.Zn/h2*1H;/q;;+2/p-2", "iupacName": "['Zinc dichloride', 'dichlorozinc']", "pubchem": "5727", "smiles": "Cl[Zn]Cl", "inchikey": "JIAARYAFYJHUJI-UHFFFAOYSA-L", "seeAlso": "compound:5727", "inScheme": "conceptscheme:chemische_stof", "notation": "ZnCl", "prefLabel": "zinkchloride" }, { "id": "concept:JIGUQPWFLRLWPJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "116404-62-7", "140-88-5", "153313-65-6", "169238-64-6", "37199-30-7", "87605-70-7", "9003-32-1" ], "formula": "C5H8O2", "inchi": "InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3", "iupacName": "ethyl prop-2-enoate", "pubchem": "8821", "smiles": "CCOC(=O)C=C", "inchikey": "JIGUQPWFLRLWPJ-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2", "seeAlso": "compound:8821", "inScheme": "conceptscheme:chemische_stof", "notation": "C2yaclt", "prefLabel": "ethylacrylaat" }, { "id": "concept:JIRRNZWTWJGJCT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "26641-95-2", "541-53-7" ], "formula": "C2H5N3S2", "inchi": "InChI=1S/C2H5N3S2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)", "iupacName": "carbamothioylthiourea", "pubchem": "10933", "smiles": "C(=NC(=N)S)(N)S", "inchikey": "JIRRNZWTWJGJCT-UHFFFAOYSA-N", "seeAlso": "compound:10933", "inScheme": "conceptscheme:chemische_stof", "notation": "Dtoburt", "prefLabel": "dithiobiuret" }, { "id": "concept:JISACBWYRJHSMG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "52-85-7", "formula": "C10H16NO5PS2", "inchi": "InChI=1S/C10H16NO5PS2/c1-11(2)19(12,13)10-7-5-9(6-8-10)16-17(18,14-3)15-4/h5-8H,1-4H3", "iupacName": "4-dimethoxyphosphinothioyloxy-N,N-dimethylbenzenesulfonamide", "pubchem": "5859", "smiles": "CN(C)S(=O)(=O)C1=CC=C(C=C1)OP(=S)(OC)OC", "inchikey": "JISACBWYRJHSMG-UHFFFAOYSA-N", "seeAlso": "compound:5859", "inScheme": "conceptscheme:chemische_stof", "notation": "famfr", "prefLabel": "famfur" }, { "id": "concept:JJCFRYNCJDLXIK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "129-03-3", "formula": "C21H21N", "inchi": "InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3", "iupacName": "1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine", "pubchem": "2913", "smiles": "CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1", "inchikey": "JJCFRYNCJDLXIK-UHFFFAOYSA-N", "seeAlso": "compound:2913", "inScheme": "conceptscheme:chemische_stof", "notation": "cypHpdne", "prefLabel": "cyproheptadine" }, { "id": "concept:JJDFVIDVSCYKDS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "144975-27-9", "7027-11-4", "78948-79-5" ], "formula": "C10H15NO", "inchi": "InChI=1S/C10H15NO/c1-9(2)4-8(12)5-10(3,6-9)7-11/h4-6H2,1-3H3", "iupacName": "1,3,3-trimethyl-5-oxocyclohexane-1-carbonitrile", "pubchem": "99068", "smiles": "CC1(CC(=O)CC(C1)(C)C#N)C", "inchikey": "JJDFVIDVSCYKDS-UHFFFAOYSA-N", "seeAlso": "compound:99068", "inScheme": "conceptscheme:chemische_stof", "notation": "ifrntl", "prefLabel": "isoforon-nitril" }, { "id": "concept:JJGYGPZNTOPXGV-SSTWWWIQSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2784-73-8", "formula": "C19H21NO4", "inchi": "InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1", "iupacName": "[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate", "pubchem": "5462507", "smiles": "CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3C", "inchikey": "JJGYGPZNTOPXGV-SSTWWWIQSA-N", "seeAlso": "compound:5462507", "inScheme": "conceptscheme:chemische_stof", "notation": "6oMactmfne", "prefLabel": "6-o-monoacetylmorfine" }, { "id": "concept:JJPSZKIOGBRMHK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "877-43-0", "formula": "C11H11N", "inchi": "InChI=1S/C11H11N/c1-8-3-6-11-10(7-8)5-4-9(2)12-11/h3-7H,1-2H3", "iupacName": "2,6-Dimethylquinoline", "pubchem": "13414", "smiles": "CC1=CC2=C(C=C1)N=C(C=C2)C", "inchikey": "JJPSZKIOGBRMHK-UHFFFAOYSA-N", "seeAlso": "compound:13414", "inScheme": "conceptscheme:chemische_stof", "notation": "26DC1yqnlne", "prefLabel": "2,6-dimethylquinoline" }, { "id": "concept:JJWIOXUMXIOXQN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "295-65-8", "formula": "C16H32", "inchi": "InChI=1S/C16H32/c1-2-4-6-8-10-12-14-16-15-13-11-9-7-5-3-1/h1-16H2", "iupacName": "Cyclohexadecane", "pubchem": "67526", "smiles": "C1CCCCCCCCCCCCCCC1", "inchikey": "JJWIOXUMXIOXQN-UHFFFAOYSA-N", "seeAlso": "compound:67526", "inScheme": "conceptscheme:chemische_stof", "notation": "cycC16a", "prefLabel": "cyclohexadecaan" }, { "id": "concept:JJWKPURADFRFRB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "20684-88-2", "463-58-1" ], "formula": "COS", "inchi": "InChI=1S/COS/c2-1-3", "iupacName": "sulfanylidenemethanone", "pubchem": "10039", "smiles": "C(=O)=S", "inchikey": "JJWKPURADFRFRB-UHFFFAOYSA-N", "seeAlso": "compound:10039", "inScheme": "conceptscheme:chemische_stof", "notation": "carbnS", "prefLabel": "carbonylsulfide" }, { "id": "concept:JJWLVOIRVHMVIS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "75-31-0", "85404-24-6" ], "formula": "C3H9N", "inchi": "InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3", "iupacName": "propan-2-amine", "pubchem": "6363", "smiles": "CC(C)N", "inchikey": "JJWLVOIRVHMVIS-UHFFFAOYSA-N", "seeAlso": "compound:6363", "inScheme": "conceptscheme:chemische_stof", "notation": "iC3yAe", "prefLabel": "Isopropylamine" }, { "id": "concept:JJYPMNFTHPTTDI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "108-44-1", "formula": "C7H9N", "inchi": "InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3", "iupacName": "3-Methylaniline", "pubchem": "7934", "smiles": "CC1=CC(=CC=C1)N", "inchikey": "JJYPMNFTHPTTDI-UHFFFAOYSA-N", "seeAlso": "compound:7934", "inScheme": "conceptscheme:chemische_stof", "notation": "3C1yAn", "prefLabel": "3-methylaniline" }, { "id": "concept:JKQOBWVOAYFWKG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "114316-51-7", "114663-84-2", "12412-21-4", "12412-22-5", "1313-27-5", "199790-61-9", "37376-47-9", "77835-70-2" ], "formula": "MoO3", "inchi": "InChI=1S/Mo.3O", "iupacName": "trioxomolybdenum", "pubchem": "14802", "smiles": "O=[Mo](=O)=O", "inchikey": "JKQOBWVOAYFWKG-UHFFFAOYSA-N", "seeAlso": "compound:14802", "inScheme": "conceptscheme:chemische_stof", "notation": "MoTO", "prefLabel": "molybdeentrioxide" }, { "id": "concept:JKWMSGQKBLHBQQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1303-86-2", "formula": "B2O3", "inchi": "InChI=1S/B2O3/c3-1-5-2-4", "iupacName": "oxo-oxoboranyloxyborane", "pubchem": "518682", "smiles": "B(=O)OB=O", "inchikey": "JKWMSGQKBLHBQQ-UHFFFAOYSA-N", "seeAlso": "compound:518682", "inScheme": "conceptscheme:chemische_stof", "notation": "B2O3", "prefLabel": "diboortrioxide" }, { "id": "concept:JLEKLYQXZHJOTQ-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "33665-90-6", "55589-62-3" ], "formula": "C4H4KNO4S", "inchi": "InChI=1S/C4H5NO4S.K/c1-3-2-4(6)5-10(7,8)9-3;/h2H,1H3,(H,5,6,7,8);/q;+1/p-1", "iupacName": "['potassium 6-methyl-2,2-dioxooxathiazin-4-olate', 'potassium 6-methyl-2,2-dioxo-1-oxa-2$l^{6}-thia-3-azanidacyclohex-5-en-4-one']", "pubchem": "45489782", "smiles": "CC1=CC(=O)N=S(=O)(O1)[O-].[K+]", "inchikey": "JLEKLYQXZHJOTQ-UHFFFAOYSA-M", "seeAlso": "compound:45489782", "altLabel": [ "acesulfaam", "acesulfame K" ], "inScheme": "conceptscheme:chemische_stof", "notation": [ "acsfm", "acsfmeK" ], "prefLabel": "acesulfame k" }, { "id": "concept:JLGLQAWTXXGVEM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "112-35-6", "formula": "C7H16O4", "inchi": "InChI=1S/C7H16O4/c1-9-4-5-11-7-6-10-3-2-8/h8H,2-7H2,1H3", "iupacName": "2-[2-(2-Methoxyethoxy)ethoxy]ethanol", "pubchem": "8178", "smiles": "COCCOCCOCCO", "inchikey": "JLGLQAWTXXGVEM-UHFFFAOYSA-N", "seeAlso": "compound:8178", "inScheme": "conceptscheme:chemische_stof", "notation": "222C1oxC2oxC", "prefLabel": "2-(2-(2-methoxyethoxy)ethoxy)ethanol" }, { "id": "concept:JLKIGFTWXXRPMT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "129378-89-8", "723-46-6" ], "formula": "C10H11N3O3S", "inchi": "InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)", "iupacName": "4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide", "pubchem": "5329", "smiles": "CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N", "inchikey": "JLKIGFTWXXRPMT-UHFFFAOYSA-N", "seeAlso": "compound:5329", "closeMatch": [ "wise:CAS_723-46-6", "concept:JLKIGFTWXXRPMT-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_723-46-6", "concept:JLKIGFTWXXRPMT-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_723-46-6", "concept:JLKIGFTWXXRPMT-UHFFFAOYSA-N" ], "notation": "sulfmtoazl", "prefLabel": "sulfamethoxazol", "semanticRelation": [ "wise:CAS_723-46-6", "concept:JLKIGFTWXXRPMT-UHFFFAOYSA-N" ] }, { "id": "concept:JLLJHQLUZAKJFH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "55861-78-4", "formula": "C10H17N3O2", "inchi": "InChI=1S/C10H17N3O2/c1-10(2,3)7-6-8(12-15-7)11-9(14)13(4)5/h6H,1-5H3,(H,11,12,14)", "iupacName": "3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea", "pubchem": "41648", "smiles": "CC(C)(C)C1=CC(=NO1)NC(=O)N(C)C", "inchikey": "JLLJHQLUZAKJFH-UHFFFAOYSA-N", "seeAlso": "compound:41648", "inScheme": "conceptscheme:chemische_stof", "notation": "iurn", "prefLabel": "isouron" }, { "id": "concept:JLQUFIHWVLZVTJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "55285-14-8", "73468-61-8" ], "formula": "C20H32N2O3S", "inchi": "InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3", "iupacName": "(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(dibutylamino)sulfanyl-N-methylcarbamate", "pubchem": "41384", "smiles": "CCCCN(CCCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C", "inchikey": "JLQUFIHWVLZVTJ-UHFFFAOYSA-N", "seeAlso": "compound:41384", "inScheme": "conceptscheme:chemische_stof", "notation": "carbsfn", "prefLabel": "carbosulfan" }, { "id": "concept:JLRGJRBPOGGCBT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "100735-34-0", "64-77-7" ], "formula": "C12H18N2O3S", "inchi": "InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)", "iupacName": "1-butyl-3-(4-methylphenyl)sulfonylurea", "pubchem": "5505", "smiles": "CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C", "inchikey": "JLRGJRBPOGGCBT-UHFFFAOYSA-N", "seeAlso": "compound:5505", "inScheme": "conceptscheme:chemische_stof", "notation": "tolbAd", "prefLabel": "tolbutamide" }, { "id": "concept:JLTDJTHDQAWBAV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "121-69-7", "162744-63-0", "168153-21-7", "171745-67-8" ], "formula": "C8H11N", "inchi": "InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3", "iupacName": "N,N-dimethylaniline", "pubchem": "949", "smiles": "CN(C)C1=CC=CC=C1", "inchikey": "JLTDJTHDQAWBAV-UHFFFAOYSA-N", "seeAlso": "compound:949", "altLabel": "n,n-dimethylaniline", "inScheme": "conceptscheme:chemische_stof", "notation": "NNDC1yAn", "prefLabel": "N,N-dimethylaniline" }, { "id": "concept:JLVVSXFLKOJNIY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "22537-22-0", "7439-95-4" ], "formula": "Mg+2", "inchi": "InChI=1S/Mg/q+2", "iupacName": "magnesium(+2) cation", "pubchem": "888", "smiles": "[Mg+2]", "inchikey": "JLVVSXFLKOJNIY-UHFFFAOYSA-N", "seeAlso": "compound:888", "altLabel": "magnesium, tweewaardig", "closeMatch": [ "wise:CAS_7439-95-4", "concept:JLVVSXFLKOJNIY-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_7439-95-4", "concept:JLVVSXFLKOJNIY-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_7439-95-4", "concept:JLVVSXFLKOJNIY-UHFFFAOYSA-N" ], "notation": "Mg", "prefLabel": "magnesium", "semanticRelation": [ "wise:CAS_7439-95-4", "concept:JLVVSXFLKOJNIY-UHFFFAOYSA-N" ] }, { "id": "concept:JLYFCTQDENRSOL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "87674-68-8", "formula": "C12H18ClNO2S", "inchi": "InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3", "iupacName": "2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide", "pubchem": "91744", "smiles": "CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C", "inchikey": "JLYFCTQDENRSOL-UHFFFAOYSA-N", "seeAlso": "compound:91744", "altLabel": "dimethenamid", "closeMatch": [ "wise:CAS_87674-68-8", "concept:JLYFCTQDENRSOL-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_87674-68-8", "concept:JLYFCTQDENRSOL-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_87674-68-8", "concept:JLYFCTQDENRSOL-UHFFFAOYSA-N" ], "notation": "DmtAd", "prefLabel": "dimethenamide", "semanticRelation": [ "wise:CAS_87674-68-8", "concept:JLYFCTQDENRSOL-UHFFFAOYSA-N" ] }, { "id": "concept:JLYXXMFPNIAWKQ-CDRYSYESSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "319-85-7", "formula": "C6H6Cl6", "inchi": "InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3+,4+,5-,6-", "iupacName": "(1r,2t,3c,4t,5c,6t)-1,2,3,4,5,6-hexachlorocyclohexane", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl", "inchikey": "JLYXXMFPNIAWKQ-CDRYSYESSA-N", "seeAlso": "compound:727", "altLabel": [ "β-hexachlorocyclohexaan", "β-lindaan" ], "closeMatch": [ "wise:CAS_319-85-7", "concept:JLYXXMFPNIAWKQ-CDRYSYESSA-N" ], "exactMatch": [ "wise:CAS_319-85-7", "concept:JLYXXMFPNIAWKQ-CDRYSYESSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_319-85-7", "concept:JLYXXMFPNIAWKQ-CDRYSYESSA-N" ], "notation": "bHCH", "prefLabel": "beta-hexachloorcyclohexaan", "semanticRelation": [ "wise:CAS_319-85-7", "concept:JLYXXMFPNIAWKQ-CDRYSYESSA-N" ] }, { "id": "concept:JLYXXMFPNIAWKQ-DCLYFUHFNA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "6108-10-7", "formula": "C6H6Cl6", "inchi": "InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4-,5-,6-", "iupacName": "(1R,2R,3R,4S,5S,6S)-1,2,3,4,5,6-hexachlorocyclohexane", "smiles": "Cl[C@H]1[C@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl", "inchikey": "JLYXXMFPNIAWKQ-DCLYFUHFNA-N", "seeAlso": "compound:727", "altLabel": [ "ε-1,2,3,4,5,6-hexachlorocyclohexaan", "ε-hexachlorocyclohexaan" ], "closeMatch": [ "wise:CAS_6108-10-7", "concept:JLYXXMFPNIAWKQ-DCLYFUHFNA-N" ], "exactMatch": [ "wise:CAS_6108-10-7", "concept:JLYXXMFPNIAWKQ-DCLYFUHFNA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_6108-10-7", "concept:JLYXXMFPNIAWKQ-DCLYFUHFNA-N" ], "notation": "eHCH", "prefLabel": "epsilon-hexachloorcyclohexaan", "semanticRelation": [ "wise:CAS_6108-10-7", "concept:JLYXXMFPNIAWKQ-DCLYFUHFNA-N" ] }, { "id": "concept:JLYXXMFPNIAWKQ-GNIYUCBRSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "58-89-9", "formula": "C6H6Cl6", "inchi": "InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+", "iupacName": "(1r,2R,3S,4r,5R,6S)-1,2,3,4,5,6-hexachlorocyclohexane", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl", "inchikey": "JLYXXMFPNIAWKQ-GNIYUCBRSA-N", "seeAlso": "compound:727", "altLabel": [ "lindaan", "γ-hexachlorocyclohexaan", "γ-lindaan" ], "closeMatch": [ "wise:CAS_58-89-9", "concept:JLYXXMFPNIAWKQ-GNIYUCBRSA-N" ], "exactMatch": [ "wise:CAS_58-89-9", "concept:JLYXXMFPNIAWKQ-GNIYUCBRSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_58-89-9", "concept:JLYXXMFPNIAWKQ-GNIYUCBRSA-N" ], "notation": "gHCH", "prefLabel": "gamma-hexachloorcyclohexaan", "semanticRelation": [ "wise:CAS_58-89-9", "concept:JLYXXMFPNIAWKQ-GNIYUCBRSA-N" ] }, { "id": "concept:JLYXXMFPNIAWKQ-GPIVLXJGSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "319-86-8", "formula": "C6H6Cl6", "inchi": "InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5-,6-", "iupacName": "(1r,2R,3S,4s,5R,6S)-1,2,3,4,5,6-hexachlorocyclohexane", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl", "inchikey": "JLYXXMFPNIAWKQ-GPIVLXJGSA-N", "seeAlso": "compound:727", "altLabel": [ "δ-hexachlorocyclohexaan", "δ-lindaan" ], "closeMatch": [ "wise:CAS_319-86-8", "concept:JLYXXMFPNIAWKQ-GPIVLXJGSA-N" ], "exactMatch": [ "wise:CAS_319-86-8", "concept:JLYXXMFPNIAWKQ-GPIVLXJGSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_319-86-8", "concept:JLYXXMFPNIAWKQ-GPIVLXJGSA-N" ], "notation": "dHCH", "prefLabel": "delta-hexachloorcyclohexaan", "semanticRelation": [ "wise:CAS_319-86-8", "concept:JLYXXMFPNIAWKQ-GPIVLXJGSA-N" ] }, { "id": "concept:JLYXXMFPNIAWKQ-SHFUYGGZSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "319-84-6", "formula": "C6H6Cl6", "inchi": "InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4-,5+,6+/m1/s1", "iupacName": "(1R,2R,3R,4R,5S,6S)-1,2,3,4,5,6-hexachlorocyclohexane", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl", "inchikey": "JLYXXMFPNIAWKQ-SHFUYGGZSA-N", "seeAlso": "compound:727", "altLabel": [ "α-hexachlorocyclohexaan", "α-lindaan" ], "closeMatch": [ "wise:CAS_319-84-6", "concept:JLYXXMFPNIAWKQ-SHFUYGGZSA-N" ], "exactMatch": [ "wise:CAS_319-84-6", "concept:JLYXXMFPNIAWKQ-SHFUYGGZSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_319-84-6", "concept:JLYXXMFPNIAWKQ-SHFUYGGZSA-N" ], "notation": "aHCH", "prefLabel": "alfa-hexachloorcyclohexaan", "semanticRelation": [ "wise:CAS_319-84-6", "concept:JLYXXMFPNIAWKQ-SHFUYGGZSA-N" ] }, { "id": "concept:JLYXXMFPNIAWKQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "20437-97-2", "39284-22-5", "60291-32-9", "608-73-1", "6108-11-8", "6108-12-9", "6108-13-0", "89609-19-8" ], "formula": "C6H6Cl6", "inchi": "InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H", "iupacName": "1,2,3,4,5,6-Hexachlorocyclohexane", "pubchem": "727", "smiles": "C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "JLYXXMFPNIAWKQ-UHFFFAOYSA-N", "seeAlso": "compound:727", "altLabel": [ "lindaan", "som hexachloorcyclohexaan-isomeren" ], "closeMatch": [ "wise:CAS_608-73-1", "concept:JLYXXMFPNIAWKQ-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_608-73-1", "concept:JLYXXMFPNIAWKQ-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_608-73-1", "concept:JLYXXMFPNIAWKQ-UHFFFAOYSA-N" ], "notation": "HCH", "prefLabel": "hexachloorcyclohexaan, alle isomeren", "semanticRelation": [ "wise:CAS_608-73-1", "concept:JLYXXMFPNIAWKQ-UHFFFAOYSA-N" ] }, { "id": "concept:JMIXTHMPTMXARZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "791563-89-8", "formula": "C13HF27O3S", "inchi": "InChI=1S/C13HF27O3S/c14-1(15,2(16,17)4(20,21)6(24,25)8(28,29)10(32,33)12(36,37)38)3(18,19)5(22,23)7(26,27)9(30,31)11(34,35)13(39,40)44(41,42)43/h(H,41,42,43)", "iupacName": "1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecane-1-sulfonic acid", "pubchem": "21964789", "smiles": "C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F", "inchikey": "JMIXTHMPTMXARZ-UHFFFAOYSA-N", "seeAlso": "compound:21964789", "inScheme": "conceptscheme:chemische_stof", "notation": "PFTrDS", "prefLabel": "Perfluor-n-tridecaansulfonzuur" }, { "id": "concept:JMMWKPVZQRWMSS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "108-21-4", "formula": "C5H10O2", "inchi": "InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3", "iupacName": "propan-2-yl acetate", "pubchem": "7915", "smiles": "CC(C)OC(=O)C", "inchikey": "JMMWKPVZQRWMSS-UHFFFAOYSA-N", "seeAlso": "compound:7915", "inScheme": "conceptscheme:chemische_stof", "notation": "iC3yactt", "prefLabel": "isopropylacetaat" }, { "id": "concept:JMYWPEQXUQGQNF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "17233-71-5", "formula": "CH2S6", "inchi": "InChI=1S/CH2S6/c1-2-4-6-7-5-3-1/h1H2", "iupacName": "hexathiepane", "pubchem": "87012", "smiles": "C1SSSSSS1", "inchikey": "JMYWPEQXUQGQNF-UHFFFAOYSA-N", "seeAlso": "compound:87012", "inScheme": "conceptscheme:chemische_stof", "notation": "123456Hxtpne", "prefLabel": "1,2,3,4,5,6-hexathiepane" }, { "id": "concept:JNCSIWAONQTVCF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "226-36-8", "formula": "C21H13N", "inchi": "InChI=1S/C21H13N/c1-3-7-17-14(5-1)11-12-20-19(17)13-16-10-9-15-6-2-4-8-18(15)21(16)22-20/h1-13H", "iupacName": "2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene", "pubchem": "9183", "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=C4C=CC5=CC=CC=C5C4=N3", "inchikey": "JNCSIWAONQTVCF-UHFFFAOYSA-N", "seeAlso": "compound:9183", "inScheme": "conceptscheme:chemische_stof", "notation": "Dbenzahacdne", "prefLabel": "dibenz(a,h)acridine" }, { "id": "concept:JNHLHPMTMTYLCP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2040-10-0", "formula": "C14H20O", "inchi": "InChI=1S/C14H20O/c1-9-7-12(14(4,5)6)8-10(2)13(9)11(3)15/h7-8H,1-6H3", "iupacName": "1-(4-tert-butyl-2,6-dimethylphenyl)ethanone", "pubchem": "74879", "smiles": "CC1=CC(=CC(=C1C(=O)C)C)C(C)(C)C", "inchikey": "JNHLHPMTMTYLCP-UHFFFAOYSA-N", "seeAlso": "compound:74879", "inScheme": "conceptscheme:chemische_stof", "notation": "4ttC4y26DC1y", "prefLabel": "4'-tertiair-butyl-2',6'-dimethylacetofenon" }, { "id": "concept:JNMRHUJNCSQMMB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "158269-46-6", "6052-33-1", "72-14-0" ], "formula": "C9H9N3O2S2", "inchi": "InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)", "iupacName": "4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide", "pubchem": "5340", "smiles": "C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2", "inchikey": "JNMRHUJNCSQMMB-UHFFFAOYSA-N", "seeAlso": "compound:5340", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "sulfathiazole" }, { "id": "concept:JNRLEMMIVRBKJE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "101-61-1", "30135-64-9" ], "formula": "C17H22N2", "inchi": "InChI=1S/C17H22N2/c1-18(2)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(3)4/h5-12H,13H2,1-4H3", "iupacName": "4-[(4-dimethylaminophenyl)methyl]-N,N-dimethylaniline", "pubchem": "7567", "smiles": "CN(C)C1=CC=C(C=C1)CC2=CC=C(C=C2)N(C)C", "inchikey": "JNRLEMMIVRBKJE-UHFFFAOYSA-N", "seeAlso": "compound:7567", "altLabel": "4,4'-methyleenbis(N,N-dimethylaniline)", "inScheme": "conceptscheme:chemische_stof", "notation": "44C1yebNNDC1", "prefLabel": "4,4'-methyleenbis(n,n-dimethylaniline)" }, { "id": "concept:JNTHRSHGARDABO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "191-30-0", "formula": "C24H14", "inchi": "InChI=1S/C24H14/c1-2-8-18-16(6-1)14-17-13-12-15-7-5-11-20-19-9-3-4-10-21(19)24(18)23(17)22(15)20/h1-14H", "iupacName": "hexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene", "pubchem": "9119", "smiles": "C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C6=CC=CC=C6C5=CC=C4", "inchikey": "JNTHRSHGARDABO-UHFFFAOYSA-N", "seeAlso": "compound:9119", "closeMatch": [ "wise:CAS_191-30-0", "concept:JNTHRSHGARDABO-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_191-30-0", "concept:JNTHRSHGARDABO-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_191-30-0", "concept:JNTHRSHGARDABO-UHFFFAOYSA-N" ], "notation": "DBaiP", "prefLabel": "dibenzo(a,i)pyreen", "semanticRelation": [ "wise:CAS_191-30-0", "concept:JNTHRSHGARDABO-UHFFFAOYSA-N" ] }, { "id": "concept:JOATXPAWOHTVSZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "56980-93-9", "formula": "C20H33N3O4", "inchi": "InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)", "iupacName": "3-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,1-diethylurea", "pubchem": "2663", "smiles": "CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C", "inchikey": "JOATXPAWOHTVSZ-UHFFFAOYSA-N", "seeAlso": "compound:2663", "inScheme": "conceptscheme:chemische_stof", "notation": "celpll", "prefLabel": "celiprolol" }, { "id": "concept:JOFDPSBOUCXJCC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "60397-77-5", "formula": "C9H11NO", "inchi": "InChI=1S/C9H11NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-6H,1-2H3,(H,10,11)", "iupacName": "N-(2,4-dimethylphenyl)formamide", "pubchem": "92363", "smiles": "CC1=CC(=C(C=C1)NC=O)C", "inchikey": "JOFDPSBOUCXJCC-UHFFFAOYSA-N", "seeAlso": "compound:92363", "altLabel": "N-(2,4-dimethylfenyl)formamide", "inScheme": "conceptscheme:chemische_stof", "notation": "N24DC1yFyfAd", "prefLabel": "n-(2,4-dimethylfenyl)formamide" }, { "id": "concept:JOLQKTGDSGKSKJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1569-02-4", "formula": "C5H12O2", "inchi": "InChI=1S/C5H12O2/c1-3-7-4-5(2)6/h5-6H,3-4H2,1-2H3", "iupacName": "1-Ethoxypropan-2-ol", "pubchem": "15287", "smiles": "CCOCC(C)O", "inchikey": "JOLQKTGDSGKSKJ-UHFFFAOYSA-N", "seeAlso": "compound:15287", "inScheme": "conceptscheme:chemische_stof", "notation": "1C2ox2C3ol", "prefLabel": "1-ethoxy-2-propanol" }, { "id": "concept:JOOMJVFZQRQWKR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13457-18-6", "formula": "C14H20N3O5PS", "inchi": "InChI=1S/C14H20N3O5PS/c1-5-19-14(18)11-9-17-12(15-10(11)4)8-13(16-17)22-23(24,20-6-2)21-7-3/h8-9H,5-7H2,1-4H3", "iupacName": "ethyl 2-diethoxyphosphinothioyloxy-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate", "pubchem": "26033", "smiles": "CCOC(=O)C1=CN2C(=CC(=N2)OP(=S)(OCC)OCC)N=C1C", "inchikey": "JOOMJVFZQRQWKR-UHFFFAOYSA-N", "seeAlso": "compound:26033", "closeMatch": [ "wise:CAS_13457-18-6", "concept:JOOMJVFZQRQWKR-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_13457-18-6", "concept:JOOMJVFZQRQWKR-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_13457-18-6", "concept:JOOMJVFZQRQWKR-UHFFFAOYSA-N" ], "notation": "pyrazfs", "prefLabel": "pyrazofos", "semanticRelation": [ "wise:CAS_13457-18-6", "concept:JOOMJVFZQRQWKR-UHFFFAOYSA-N" ] }, { "id": "concept:JOPOVCBBYLSVDA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "18540-29-9", "formula": "Cr+6", "inchi": "InChI=1S/Cr/q+6", "iupacName": "chromium(+6) cation", "pubchem": "29131", "smiles": "[Cr+6]", "inchikey": "JOPOVCBBYLSVDA-UHFFFAOYSA-N", "seeAlso": "compound:29131", "altLabel": "chroom, zeswaardig", "closeMatch": [ "wise:CAS_18540-29-9", "concept:JOPOVCBBYLSVDA-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_18540-29-9", "concept:JOPOVCBBYLSVDA-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_18540-29-9", "concept:JOPOVCBBYLSVDA-UHFFFAOYSA-N" ], "notation": "CrVI", "prefLabel": "chroom (zeswaardig)", "semanticRelation": [ "wise:CAS_18540-29-9", "concept:JOPOVCBBYLSVDA-UHFFFAOYSA-N" ] }, { "id": "concept:JOVOSQBPPZZESK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "100-63-0", "27140-08-5", "59-88-1" ], "formula": "C6H9ClN2", "inchi": "InChI=1S/C6H8N2.ClH/c7-8-6-4-2-1-3-5-6;/h1-5,8H,7H2;1H", "iupacName": "PHENYLHYDRAZINE HYDROCHLORIDE", "pubchem": "60962", "smiles": "C1=CC=C(C=C1)NN.Cl", "inchikey": "JOVOSQBPPZZESK-UHFFFAOYSA-N", "seeAlso": "compound:60962", "inScheme": "conceptscheme:chemische_stof", "notation": "Fyhdzne", "prefLabel": "fenylhydrazine" }, { "id": "concept:JOXIMZWYDAKGHI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "100901-72-2", "104-15-4", "114213-96-6", "126033-27-0", "128739-80-0", "144647-92-7", "156627-46-2", "210357-81-6", "25231-46-3", "402-47-1" ], "formula": "C7H8O3S", "inchi": "InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)", "iupacName": "4-Methylbenzenesulfonic acid", "pubchem": "6101", "smiles": "CC1=CC=C(C=C1)S(=O)(=O)O", "inchikey": "JOXIMZWYDAKGHI-UHFFFAOYSA-N", "seeAlso": "compound:6101", "inScheme": "conceptscheme:chemische_stof", "notation": "pTolsfzr", "prefLabel": "p-tolueensulfonzuur" }, { "id": "concept:JOYRKODLDBILNP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "121382-27-2", "26680-22-8", "51-79-6" ], "formula": "C3H7NO2", "inchi": "InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)", "iupacName": "Ethyl carbamate", "pubchem": "5641", "smiles": "CCOC(=O)N", "inchikey": "JOYRKODLDBILNP-UHFFFAOYSA-N", "seeAlso": "compound:5641", "inScheme": "conceptscheme:chemische_stof", "notation": "urtn", "prefLabel": "urethaan" }, { "id": "concept:JPIYZTWMUGTEHX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "105913-60-8", "492-80-8" ], "formula": "C17H21N3", "inchi": "InChI=1S/C17H21N3/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4/h5-12,18H,1-4H3", "iupacName": "4-(4-dimethylaminobenzenecarboximidoyl)-N,N-dimethylaniline", "pubchem": "10298", "smiles": "CN(C)C1=CC=C(C=C1)C(=N)C2=CC=C(C=C2)N(C)C", "inchikey": "JPIYZTWMUGTEHX-UHFFFAOYSA-N", "seeAlso": "compound:10298", "altLabel": "c.i. solvent yellow 34", "inScheme": "conceptscheme:chemische_stof", "notation": "cisyw34", "prefLabel": "C.I. Solvent Yellow 34" }, { "id": "concept:JPMIIZHYYWMHDT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "122667-23-6", "12673-72-2", "26530-20-1", "53028-82-3" ], "formula": "C11H19NOS", "inchi": "InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3", "iupacName": "2-octyl-1,2-thiazol-3-one", "pubchem": "33528", "smiles": "CCCCCCCCN1C(=O)C=CS1", "inchikey": "JPMIIZHYYWMHDT-UHFFFAOYSA-N", "seeAlso": "compound:33528", "altLabel": "2-octyl-2H-isothiazool-3-on", "inScheme": "conceptscheme:chemische_stof", "notation": "2C8y2Hitaz3o", "prefLabel": "2-octyl-2h-isothiazool-3-on" }, { "id": "concept:JPOPEORRMSDUIP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2136-99-4", "formula": "C12H2Cl8", "inchi": "InChI=1S/C12H2Cl8/c13-3-1-4(14)10(18)7(9(3)17)8-11(19)5(15)2-6(16)12(8)20/h1-2H", "iupacName": "1,2,4,5-tetrachloro-3-(2,3,5,6-tetrachlorophenyl)benzene", "pubchem": "16495", "smiles": "C1=C(C(=C(C(=C1Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "JPOPEORRMSDUIP-UHFFFAOYSA-N", "seeAlso": "compound:16495", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB202", "prefLabel": "2,2',3,3',5,5',6,6'-octachloorbifenyl" }, { "id": "concept:JPOXNPPZZKNXOV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "13590-47-1", "74-97-5", "83847-49-8" ], "formula": "CH2BrCl", "inchi": "InChI=1S/CH2BrCl/c2-1-3/h1H2", "iupacName": "bromo-chloromethane", "pubchem": "6333", "smiles": "C(Cl)Br", "inchikey": "JPOXNPPZZKNXOV-UHFFFAOYSA-N", "seeAlso": "compound:6333", "closeMatch": [ "wise:CAS_74-97-5", "concept:JPOXNPPZZKNXOV-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_74-97-5", "concept:JPOXNPPZZKNXOV-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_74-97-5", "concept:JPOXNPPZZKNXOV-UHFFFAOYSA-N" ], "notation": "halon1011", "prefLabel": "broomchloormethaan", "semanticRelation": [ "wise:CAS_74-97-5", "concept:JPOXNPPZZKNXOV-UHFFFAOYSA-N" ] }, { "id": "concept:JQCXWCOOWVGKMT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "275818-86-5", "3648-21-3", "68515-44-6" ], "formula": "C22H34O4", "inchi": "InChI=1S/C22H34O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3", "iupacName": "diheptyl benzene-1,2-dicarboxylate", "pubchem": "19284", "smiles": "CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC", "inchikey": "JQCXWCOOWVGKMT-UHFFFAOYSA-N", "seeAlso": "compound:19284", "altLabel": "di-n-heptylftalaat", "inScheme": "conceptscheme:chemische_stof", "notation": "DC7yFt", "prefLabel": "diheptylftalaat" }, { "id": "concept:JQRZBPFGBRIWSN-YOTVLOEGSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "88768-40-5", "92077-78-6" ], "formula": "C22H33N3O6", "inchi": "InChI=1S/C22H31N3O5.H2O/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26;/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28);1H2/t17-,18-,19-;/m0./s1", "iupacName": "(1S,9S)-9-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-10-oxo-1,2,3,4,6,7,8,9-octahydropyridazino[1,2-a]diazepine-1-carboxylic acid hydrate", "pubchem": "56329", "smiles": "CCOC(=O)C(CCC1=CC=CC=C1)NC2CCCN3CCCC(N3C2=O)C(=O)O.O", "inchikey": "JQRZBPFGBRIWSN-YOTVLOEGSA-N", "seeAlso": "compound:56329", "inScheme": "conceptscheme:chemische_stof", "notation": "cilzpl", "prefLabel": "cilazapril" }, { "id": "concept:JQVDAXLFBXTEQA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "111-92-2", "71230-78-9" ], "formula": "C8H19N", "inchi": "InChI=1S/C8H19N/c1-3-5-7-9-8-6-4-2/h9H,3-8H2,1-2H3", "iupacName": "N-butylbutan-1-amine", "pubchem": "8148", "smiles": "CCCCNCCCC", "inchikey": "JQVDAXLFBXTEQA-UHFFFAOYSA-N", "seeAlso": "compound:8148", "inScheme": "conceptscheme:chemische_stof", "notation": "DC4yAe", "prefLabel": "dibutylamine" }, { "id": "concept:JQZFYIGAYWLRCC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "354-25-6", "formula": "C2HClF4", "inchi": "InChI=1S/C2HClF4/c3-2(6,7)1(4)5/h1H", "iupacName": "1-Chloro-1,1,2,2-tetrafluoroethane", "pubchem": "9632", "smiles": "C(C(F)(F)Cl)(F)F", "inchikey": "JQZFYIGAYWLRCC-UHFFFAOYSA-N", "seeAlso": "compound:9632", "inScheme": "conceptscheme:chemische_stof", "notation": "HCFK124a", "prefLabel": "1-chloor-1,1,2,2-tetrafluorethaan" }, { "id": "concept:JRBJSXQPQWSCCF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "119-90-4", "59777-10-5" ], "formula": "C14H16N2O2", "inchi": "InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3", "iupacName": "4-(4-amino-3-methoxyphenyl)-2-methoxyaniline", "pubchem": "8411", "smiles": "COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)OC)N", "inchikey": "JRBJSXQPQWSCCF-UHFFFAOYSA-N", "seeAlso": "compound:8411", "inScheme": "conceptscheme:chemische_stof", "notation": "33DC1oxbzdne", "prefLabel": "3,3'-dimethoxybenzidine" }, { "id": "concept:JRJBVWJSTHECJK-LUAWRHEFSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "127-51-5", "formula": "C14H22O", "inchi": "InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3/b11-9-", "iupacName": "(Z)-3-methyl-4-(2,6,6-trimethyl-1-cyclohex-2-enyl)but-3-en-2-one", "pubchem": "5356787", "smiles": "CC1=CCCC(C1C=C(C)C(=O)C)(C)C", "inchikey": "JRJBVWJSTHECJK-LUAWRHEFSA-N", "seeAlso": "compound:5356787", "inScheme": "conceptscheme:chemische_stof", "notation": "aiC1yionn", "prefLabel": "alfa-isomethylionon" }, { "id": "concept:JRLPEMVDPFPYPJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "622-96-8", "formula": "C9H12", "inchi": "InChI=1S/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3", "iupacName": "1-Ethyl-4-methylbenzene", "pubchem": "12160", "smiles": "CCC1=CC=C(C=C1)C", "inchikey": "JRLPEMVDPFPYPJ-UHFFFAOYSA-N", "seeAlso": "compound:12160", "inScheme": "conceptscheme:chemische_stof", "notation": "4C2yTol", "prefLabel": "4-ethyltolueen" }, { "id": "concept:JRMUNVKIHCOMHV-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1643-19-2", "65129-09-1", "65129-13-7" ], "formula": "C16H36BrN", "inchi": "InChI=1S/C16H36N.BrH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1", "iupacName": "tetrabutylazanium bromide", "pubchem": "74236", "smiles": "CCCC[N+](CCCC)(CCCC)CCCC.[Br-]", "inchikey": "JRMUNVKIHCOMHV-UHFFFAOYSA-M", "seeAlso": "compound:74236", "inScheme": "conceptscheme:chemische_stof", "notation": "T4C4yNH4Br", "prefLabel": "tetrabutylammonium bromide" }, { "id": "concept:JRUGFHHEKLYFPC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "57964-40-6", "formula": "C14H14N2", "inchi": "InChI=1S/C14H14N2/c15-9-3-4-11-7-8-12(10-16)14-6-2-1-5-13(11)14/h1-2,5-6,11-12H,3-4,7-8H2", "iupacName": "4-(2-cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile", "pubchem": "154380", "smiles": "C1CC(C2=CC=CC=C2C1CCC#N)C#N", "inchikey": "JRUGFHHEKLYFPC-UHFFFAOYSA-N", "seeAlso": "compound:154380", "inScheme": "conceptscheme:chemische_stof", "notation": "4CN1234T4HNa", "prefLabel": "4-cyaan-1,2,3,4-tetrahydro-1-naftaleenacetonitril" }, { "id": "concept:JRZJOMJEPLMPRA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "124-11-8", "68526-55-6", "68855-57-2" ], "formula": "C9H18", "inchi": "InChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h3H,1,4-9H2,2H3", "iupacName": "non-1-ene", "pubchem": "31285", "smiles": "CCCCCCCC=C", "inchikey": "JRZJOMJEPLMPRA-UHFFFAOYSA-N", "seeAlso": "compound:31285", "inScheme": "conceptscheme:chemische_stof", "notation": "1C9e", "prefLabel": "1-noneen" }, { "id": "concept:JSFITYFUKSFPBZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "24518-48-7", "84852-15-3" ], "formula": "C15H24O", "inchi": "InChI=1S/C15H24O/c1-13(2)7-5-3-4-6-8-14-9-11-15(16)12-10-14/h9-13,16H,3-8H2,1-2H3", "iupacName": "4-(7-methyloctyl)phenol", "pubchem": "338733", "smiles": "CC(C)CCCCCCC1=CC=C(C=C1)O", "inchikey": "JSFITYFUKSFPBZ-UHFFFAOYSA-N", "seeAlso": "compound:338733", "closeMatch": [ "wise:CAS_84852-15-3", "concept:JSFITYFUKSFPBZ-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_84852-15-3", "concept:JSFITYFUKSFPBZ-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_84852-15-3", "concept:JSFITYFUKSFPBZ-UHFFFAOYSA-N" ], "notation": "s4C9yFol", "prefLabel": "som 4-nonylfenol-isomeren (vertakt)", "semanticRelation": [ "wise:CAS_84852-15-3", "concept:JSFITYFUKSFPBZ-UHFFFAOYSA-N" ] }, { "id": "concept:JSFUMBWFPQSADC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2475-45-8", "formula": "C14H12N4O2", "inchi": "InChI=1S/C14H12N4O2/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4H,15-18H2", "iupacName": "1,4,5,8-tetraaminoanthracene-9,10-dione", "pubchem": "17190", "smiles": "C1=CC(=C2C(=C1N)C(=O)C3=C(C=CC(=C3C2=O)N)N)N", "inchikey": "JSFUMBWFPQSADC-UHFFFAOYSA-N", "seeAlso": "compound:17190", "inScheme": "conceptscheme:chemische_stof", "notation": "1458T4Ao910a", "prefLabel": "1,4,5,8-tetraamino-9,10-anthrachinon" }, { "id": "concept:JTEDVYBZBROSJT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "111150-79-9", "133-32-4", "65216-51-5" ], "formula": "C12H13NO2", "inchi": "InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)", "iupacName": "4-(1H-indol-3-yl)butanoic acid", "pubchem": "8617", "smiles": "C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O", "inchikey": "JTEDVYBZBROSJT-UHFFFAOYSA-N", "seeAlso": "compound:8617", "inScheme": "conceptscheme:chemische_stof", "notation": "indlbtzr", "prefLabel": "indolylboterzuur" }, { "id": "concept:JTPNRXUCIXHOKM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "90-13-1", "formula": "C10H7Cl", "inchi": "InChI=1S/C10H7Cl/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H", "iupacName": "1-Chloronaphthalene", "pubchem": "7003", "smiles": "C1=CC=C2C(=C1)C=CC=C2Cl", "inchikey": "JTPNRXUCIXHOKM-UHFFFAOYSA-N", "seeAlso": "compound:7003", "closeMatch": [ "wise:CAS_90-13-1", "concept:JTPNRXUCIXHOKM-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_90-13-1", "concept:JTPNRXUCIXHOKM-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_90-13-1", "concept:JTPNRXUCIXHOKM-UHFFFAOYSA-N" ], "notation": "1ClNaf", "prefLabel": "1-chloornaftaleen", "semanticRelation": [ "wise:CAS_90-13-1", "concept:JTPNRXUCIXHOKM-UHFFFAOYSA-N" ] }, { "id": "concept:JTSDBFGMPLKDCD-SWSPHLSKSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "108050-54-0", "formula": "C46H80N2O13", "inchi": "InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/b15-14+,25-19+/t26?,27?,28-,29+,30-,31-,32+,33-,35?,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-/m1/s1", "iupacName": "(5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-dimethylamino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione", "pubchem": "6436128", "smiles": "CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CCN3CC(CC(C3)C)C)C)C)COC4C(C(C(C(O4)C)O)OC)OC", "inchikey": "JTSDBFGMPLKDCD-SWSPHLSKSA-N", "seeAlso": "compound:6436128", "inScheme": "conceptscheme:chemische_stof", "notation": "tilmcsne", "prefLabel": "tilmicosine" }, { "id": "concept:JTUSORDQZVOEAZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "41464-51-1", "formula": "C12H5Cl5", "inchi": "InChI=1S/C12H5Cl5/c13-8-3-1-2-6(12(8)17)7-4-10(15)11(16)5-9(7)14/h1-5H", "iupacName": "1,2,4-trichloro-5-(2,3-dichlorophenyl)benzene", "pubchem": "38881", "smiles": 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"dbo:Drug" ], "casNumber": "2346-00-1", "formula": "C4H7NS", "inchi": "InChI=1S/C4H7NS/c1-4-5-2-3-6-4/h2-3H2,1H3", "iupacName": "2-methyl-4,5-dihydro-1,3-thiazole", "pubchem": "16867", "smiles": "CC1=NCCS1", "inchikey": "JUIQOABNSLTJSW-UHFFFAOYSA-N", "seeAlso": "compound:16867", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1y2tazlne", "prefLabel": "2-methyl-2-thiazoline" }, { "id": "concept:JUJWROOIHBZHMG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "110-86-1", "152758-95-7", "163392-20-9", "45410-39-7", "62301-32-0", "6999-00-4", "82005-06-9", "85404-19-9", "85404-20-2" ], "formula": "C5H5N", "inchi": "InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H", "iupacName": "Pyridine", "pubchem": "1049", "smiles": "C1=CC=NC=C1", "inchikey": "JUJWROOIHBZHMG-UHFFFAOYSA-N", "seeAlso": "compound:1049", "inScheme": "conceptscheme:chemische_stof", "notation": "pyrdne", "prefLabel": "pyridine" }, { "id": "concept:JUVIOZPCNVVQFO-HBGVWJBISA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12679-58-2", "83-79-4" ], "formula": "C23H22O6", "inchi": "InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1", "iupacName": "(1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one", "pubchem": "6758", "smiles": "CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC", "inchikey": "JUVIOZPCNVVQFO-HBGVWJBISA-N", "seeAlso": "compound:6758", "inScheme": "conceptscheme:chemische_stof", "notation": "rotnn", "prefLabel": "rotenon" }, { "id": "concept:JUWUWIGZUVEFQB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "4057-31-2", "formula": "C12H20O2", "inchi": "InChI=1S/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3", "iupacName": "(1,5,5-trimethyl-6-bicyclo[2.2.1]heptanyl) acetate", "pubchem": "107217", "smiles": "CC(=O)OC1C(C2CCC1(C2)C)(C)C", "inchikey": "JUWUWIGZUVEFQB-UHFFFAOYSA-N", "seeAlso": "compound:107217", "inScheme": "conceptscheme:chemische_stof", "notation": "afencactt", "prefLabel": "alfa-fenchylacetaat" }, { "id": "concept:JUZNIMUFDBIJCM-ANEDZVCMSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "153832-46-3", "formula": "C22H25N3O7S", "inchi": "InChI=1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/t9-,10-,13+,14+,15-,16-/m1/s1", "iupacName": "(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid", "pubchem": "150610", "smiles": "CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)C(C)O", "inchikey": "JUZNIMUFDBIJCM-ANEDZVCMSA-N", "seeAlso": "compound:150610", "inScheme": "conceptscheme:chemische_stof", "notation": "ertpnm", "prefLabel": "ertapenem" }, { "id": "concept:JUZXDNPBRPUIOR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "7003-89-6", "formula": "C5H13ClN+", "inchi": "InChI=1S/C5H13ClN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1", "iupacName": "2-chloroethyl-trimethylazanium", "pubchem": "13837", "smiles": "C[N+](C)(C)CCCl", "inchikey": "JUZXDNPBRPUIOR-UHFFFAOYSA-N", "seeAlso": "compound:13837", "inScheme": "conceptscheme:chemische_stof", "notation": "clmqat", "prefLabel": "chloormequat" }, { "id": "concept:JVSWJIKNEAIKJW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11070-05-6", "1281-99-8", "26635-64-3", "28777-67-5", "592-27-8" ], "formula": "C8H18", "inchi": "InChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3", "iupacName": "2-Methylheptane", "pubchem": "11594", "smiles": "CCCCCC(C)C", "inchikey": "JVSWJIKNEAIKJW-UHFFFAOYSA-N", "seeAlso": "compound:11594", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1yC7a", "prefLabel": "2-methylheptaan" }, { "id": "concept:JVTAAEKCZFNVCJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10326-41-7", "152-36-3", "1715-99-7", "26100-51-6", "31587-11-8", "50-21-5", "598-82-3" ], "formula": "C3H6O3", "inchi": "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)", "iupacName": "2-hydroxypropanoic acid", "pubchem": "612", "smiles": "CC(C(=O)O)O", "inchikey": "JVTAAEKCZFNVCJ-UHFFFAOYSA-N", "seeAlso": "compound:612", "inScheme": "conceptscheme:chemische_stof", "notation": "melkzr", "prefLabel": "melkzuur" }, { "id": "concept:JVZREVRTMWNFME-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "375-85-9", "6130-43-4", "80856-39-9" ], "formula": "C7H4F13NO2", "inchi": "InChI=1S/C7HF13O2.H3N/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20;/h(H,21,22);1H3", "iupacName": "azane; 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoic acid", "pubchem": "80210", "smiles": "C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O.N", "inchikey": "JVZREVRTMWNFME-UHFFFAOYSA-N", "seeAlso": "compound:80210", "altLabel": [ "perfluor-n-heptaanzuur", "perfluorheptaanzuur (pfhpa)", "perfluorheptaanzuur" ], "inScheme": "conceptscheme:chemische_stof", "notation": "PFHpA", "prefLabel": "perfluor-n-heptaanzuur (pfhpa)" }, { "id": "concept:JWAZRIHNYRIHIV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1321-67-1", "135-19-3" ], "formula": "C10H8O", "inchi": "InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H", "iupacName": "naphthalen-2-ol", "pubchem": "8663", "smiles": "C1=CC=C2C=C(C=CC2=C1)O", "inchikey": "JWAZRIHNYRIHIV-UHFFFAOYSA-N", "seeAlso": "compound:8663", "inScheme": "conceptscheme:chemische_stof", "notation": "2HOxNaf", "prefLabel": "2-naftol" }, { "id": "concept:JWBOIMRXGHLCPP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "53-19-0", "formula": "C14H10Cl4", "inchi": "InChI=1S/C14H10Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13-14H", "iupacName": "1-chloro-4-[2,2-dichloro-1-(2-chlorophenyl)ethyl]benzene", "pubchem": "4211", "smiles": "C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl", "inchikey": "JWBOIMRXGHLCPP-UHFFFAOYSA-N", "seeAlso": "compound:4211", "altLabel": [ "2,4'-dichloordifenyldichloorethaan", "o,p’-ddd" ], "closeMatch": [ "wise:CAS_53-19-0", "concept:JWBOIMRXGHLCPP-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_53-19-0", "concept:JWBOIMRXGHLCPP-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_53-19-0", "concept:JWBOIMRXGHLCPP-UHFFFAOYSA-N" ], "notation": "24DDD", "prefLabel": "op'dichloordifenyldichloorethaan", "semanticRelation": [ "wise:CAS_53-19-0", "concept:JWBOIMRXGHLCPP-UHFFFAOYSA-N" ] }, { "id": "concept:JWEOEZZCZCCPJL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "700-46-9", "formula": "C9H8N2", "inchi": "InChI=1S/C9H8N2/c1-7-8-4-2-3-5-9(8)11-6-10-7/h2-6H,1H3", "iupacName": "4-Methylquinazoline", "pubchem": "241520", "smiles": "CC1=NC=NC2=CC=CC=C12", "inchikey": "JWEOEZZCZCCPJL-UHFFFAOYSA-N", "seeAlso": "compound:241520", "inScheme": "conceptscheme:chemische_stof", "notation": "4C1yqnzlne", "prefLabel": "4-methylquinazoline" }, { "id": "concept:JWSRMCCRAJUMLX-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "130-13-2", "14047-61-1" ], "formula": "C10H8NNaO3S", "inchi": "InChI=1S/C10H9NO3S.Na/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9;/h1-6H,11H2,(H,12,13,14);/q;+1/p-1", "iupacName": "sodium 4-aminonaphthalene-1-sulfonate", "pubchem": "8529", "smiles": "C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N.[Na+]", "inchikey": "JWSRMCCRAJUMLX-UHFFFAOYSA-M", "seeAlso": "compound:8529", "inScheme": "conceptscheme:chemische_stof", "notation": "naftontNa", "prefLabel": "nafthionaat natriumzout" }, { "id": "concept:JWUCHKBSVLQQCO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "76674-21-0", "87676-93-5" ], "formula": "C16H13F2N3O", "inchi": "InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2", "iupacName": "1-(2-fluorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol", "pubchem": "91727", "smiles": "C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F", "inchikey": "JWUCHKBSVLQQCO-UHFFFAOYSA-N", "seeAlso": "compound:91727", "inScheme": "conceptscheme:chemische_stof", "notation": "fluTafl", "prefLabel": "flutriafol" }, { "id": "concept:JWZXKXIUSSIAMR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "6317-18-6", "formula": "C3H2N2S2", "inchi": "InChI=1S/C3H2N2S2/c4-1-6-3-7-2-5/h3H2", "iupacName": "dithiocyanatomethane", "pubchem": "22772", "smiles": "C(SC#N)SC#N", "inchikey": "JWZXKXIUSSIAMR-UHFFFAOYSA-N", "seeAlso": "compound:22772", "inScheme": "conceptscheme:chemische_stof", "notation": "C1yebtoCN", "prefLabel": "methyleenbisthiocyanaat" }, { "id": "concept:JXCGFZXSOMJFOA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11111-56-1", "15545-48-9" ], "formula": "C10H13ClN2O", "inchi": "InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)", "iupacName": "3-(3-chloro-4-methylphenyl)-1,1-dimethylurea", "pubchem": "27375", "smiles": "CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl", "inchikey": "JXCGFZXSOMJFOA-UHFFFAOYSA-N", "seeAlso": "compound:27375", "altLabel": "chlorotoluron", "closeMatch": [ "wise:CAS_15545-48-9", "concept:JXCGFZXSOMJFOA-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_15545-48-9", "concept:JXCGFZXSOMJFOA-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_15545-48-9", "concept:JXCGFZXSOMJFOA-UHFFFAOYSA-N" ], "notation": "Cltlrn", "prefLabel": "chloortoluron", "semanticRelation": [ "wise:CAS_15545-48-9", "concept:JXCGFZXSOMJFOA-UHFFFAOYSA-N" ] }, { "id": "concept:JXHJNEJVUNHLKO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "35400-43-2", "formula": "C12H19O2PS3", "inchi": "InChI=1S/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3", "iupacName": "ethoxy-(4-methylsulfanylphenoxy)-propylsulfanyl-sulfanylidenephosphorane", "pubchem": "37125", "smiles": "CCCSP(=S)(OCC)OC1=CC=C(C=C1)SC", "inchikey": "JXHJNEJVUNHLKO-UHFFFAOYSA-N", "seeAlso": "compound:37125", "inScheme": "conceptscheme:chemische_stof", "notation": "sulpfs", "prefLabel": "sulprofos" }, { "id": "concept:JXMGZLBGSDLPKN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13474-88-9", "formula": "C3HCl2F5", "inchi": "InChI=1S/C3HCl2F5/c4-3(5,10)2(8,9)1(6)7/h1H", "iupacName": "1,1-DICHLORO-1,2,2,3,3-PENTAFLUOROPROPANE", "pubchem": "61627", "smiles": "C(C(C(F)(Cl)Cl)(F)F)(F)F", "inchikey": "JXMGZLBGSDLPKN-UHFFFAOYSA-N", "seeAlso": "compound:61627", "inScheme": "conceptscheme:chemische_stof", "notation": "HCFK225cc", "prefLabel": "1,1-dichloor-1,2,2,3,3-pentafluorpropaan" }, { "id": "concept:JXSJBGJIGXNWCI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11096-67-6", "121-75-5" ], "formula": "C10H19O6PS2", "inchi": "InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3", "iupacName": "diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate", "pubchem": "4004", "smiles": "CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC", "inchikey": "JXSJBGJIGXNWCI-UHFFFAOYSA-N", "seeAlso": "compound:4004", "closeMatch": [ "wise:CAS_121-75-5", "concept:JXSJBGJIGXNWCI-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_121-75-5", "concept:JXSJBGJIGXNWCI-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_121-75-5", "concept:JXSJBGJIGXNWCI-UHFFFAOYSA-N" ], "notation": "malton", "prefLabel": "malathion", "semanticRelation": [ "wise:CAS_121-75-5", "concept:JXSJBGJIGXNWCI-UHFFFAOYSA-N" ] }, { "id": "concept:JXTHEWSKYLZVJC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "132-66-1", "formula": "C18H13NO3", "inchi": "InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22)", "iupacName": "2-(naphthalen-1-ylcarbamoyl)benzoic acid", "pubchem": "8594", "smiles": "C1=CC=C2C(=C1)C=CC=C2NC(=O)C3=CC=CC=C3C(=O)O", "inchikey": "JXTHEWSKYLZVJC-UHFFFAOYSA-N", "seeAlso": "compound:8594", "inScheme": "conceptscheme:chemische_stof", "notation": "naptlm", "prefLabel": "naptalam" }, { "id": "concept:JXTHNDFMNIQAHM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "42428-47-7", "79-43-6" ], "formula": "C2H2Cl2O2", "inchi": "InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)", "iupacName": "2,2-Dichloroacetic acid", "pubchem": "6597", "smiles": "C(C(=O)O)(Cl)Cl", "inchikey": "JXTHNDFMNIQAHM-UHFFFAOYSA-N", "seeAlso": "compound:6597", "inScheme": "conceptscheme:chemische_stof", "notation": "DClHAc", "prefLabel": "dichloorazijnzuur" }, { "id": "concept:JXTPJDDICSTXJX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "638-68-6", "formula": "C30H62", "inchi": "InChI=1S/C30H62/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3", "iupacName": "TRIACONTANE", "pubchem": "12535", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC", "inchikey": "JXTPJDDICSTXJX-UHFFFAOYSA-N", "seeAlso": "compound:12535", "inScheme": "conceptscheme:chemische_stof", "notation": "C30a", "prefLabel": "triacontaan" }, { "id": "concept:JYCQQPHGFMYQCF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "111287-03-7", "125692-92-4", "13463-07-5", "2315-67-5", "39409-11-5", "63869-93-2", "66057-68-9", "66057-69-0", "66057-82-7", "81398-86-9", "9002-93-1", "9010-42-8", "9010-43-9", "9077-65-0" ], "formula": "C16H26O2", "inchi": "InChI=1S/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3", "iupacName": "2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol", "pubchem": "5590", "smiles": "CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCO", "inchikey": "JYCQQPHGFMYQCF-UHFFFAOYSA-N", "seeAlso": "compound:5590", "altLabel": [ "octoxynol-1", "triton x-100" ], "inScheme": "conceptscheme:chemische_stof", "notation": [ "octxnl1", "tritx100" ], "prefLabel": "triton X-100" }, { "id": "concept:JYGXADMDTFJGBT-VWUMJDOOSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "50-23-7", "8056-08-4", "80562-38-5", "8063-42-1" ], "formula": "C21H30O5", "inchi": "InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1", "iupacName": "(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one", "pubchem": "5754", "smiles": "CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O", "inchikey": "JYGXADMDTFJGBT-VWUMJDOOSA-N", "seeAlso": "compound:5754", "inScheme": "conceptscheme:chemische_stof", "notation": "Hcortsn", "prefLabel": "hydrocortison" }, { "id": "concept:JYHCQVWYCGHXGP-BPPSBWQWSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "60-54-8", "formula": "C22H24N2O8", "inchi": "InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,30-32H,7,23H2,1-3H3/b20-14-/t9-,10-,15-,21+,22-/m0/s1", "iupacName": "['(2Z,4S,4aS,5aS,6S,12aS)-2-(amino-hydroxymethylidene)-4-dimethylamino-6,10,11,12a-tetrahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione', '(4S,4aS,5aS,6S,12aS)-2-(amino-hydroxymethylidene)-4-dimethylamino-6,10,11,12a-tetrahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione']", "pubchem": "5280962", "smiles": "CC1(C2CC3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)N(C)C)O", "inchikey": "JYHCQVWYCGHXGP-BPPSBWQWSA-N", "seeAlso": "compound:5280962", "inScheme": "conceptscheme:chemische_stof", "notation": "T4ccne", "prefLabel": "tetracycline" }, { "id": "concept:JYQUHIFYBATCCY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "13593-03-8", "37331-41-2", "54511-12-5" ], "formula": "C12H15N2O3PS", "inchi": "InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3", "iupacName": "diethoxy-quinoxalin-2-yloxy-sulfanylidenephosphorane", "pubchem": "26124", "smiles": "CCOP(=S)(OCC)OC1=NC2=CC=CC=C2N=C1", "inchikey": "JYQUHIFYBATCCY-UHFFFAOYSA-N", "seeAlso": "compound:26124", "inScheme": "conceptscheme:chemische_stof", "notation": "quinfs", "prefLabel": "quinalfos" }, { "id": "concept:JYRXPFCUABYLPD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "686-07-7", "formula": "C6H13NS2", "inchi": "InChI=1S/C6H13NS2/c1-4-7(5-2)6(8)9-3/h4-5H2,1-3H3", "iupacName": "methyl diethylaminomethanedithioate", "pubchem": "12704", "smiles": "CCN(CC)C(=S)SC", "inchikey": "JYRXPFCUABYLPD-UHFFFAOYSA-N", "seeAlso": "compound:12704", "inScheme": "conceptscheme:chemische_stof", "notation": "C1yDC2yDtocb", "prefLabel": "methyl diethyldithiocarbamaat" }, { "id": "concept:JYWIYHUXVMAGLG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2277-92-1", "formula": "C13H6Cl5NO3", "inchi": "InChI=1S/C13H6Cl5NO3/c14-4-1-6(16)11(20)8(2-4)19-13(22)9-10(18)5(15)3-7(17)12(9)21/h1-3,20-21H,(H,19,22)", "iupacName": "2,3,5-Trichloro-N-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxybenzamide", "pubchem": "16779", "smiles": "C1=C(C=C(C(=C1NC(=O)C2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl)Cl", "inchikey": "JYWIYHUXVMAGLG-UHFFFAOYSA-N", "seeAlso": "compound:16779", "inScheme": "conceptscheme:chemische_stof", "notation": "Oxcznde", "prefLabel": "oxyclozanide" }, { "id": "concept:JYYNAJVZFGKDEQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "108-47-4", "formula": "C7H9N", "inchi": "InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3", "iupacName": "2,4-Dimethylpyridine", "pubchem": "7936", "smiles": "CC1=CC(=NC=C1)C", "inchikey": "JYYNAJVZFGKDEQ-UHFFFAOYSA-N", "seeAlso": "compound:7936", "inScheme": "conceptscheme:chemische_stof", "notation": "24DC1yprdne", "prefLabel": "2,4-dimethylpyridine" }, { "id": "concept:JZFZCLFEPXCRCA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "74472-40-5", "formula": "C12H4Cl6", "inchi": "InChI=1S/C12H4Cl6/c13-5-2-1-3-6(14)9(5)10-7(15)4-8(16)11(17)12(10)18/h1-4H", "iupacName": "1,2,3,5-tetrachloro-4-(2,6-dichlorophenyl)benzene", "pubchem": "93442", "smiles": "C1=CC(=C(C(=C1)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl", "inchikey": "JZFZCLFEPXCRCA-UHFFFAOYSA-N", "seeAlso": "compound:93442", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB145", "prefLabel": "2,2',3,4,6,6'-hexachloorbifenyl" }, { "id": "concept:JZHDEEOTEUVLHR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1546-95-8", "formula": "C7H2F12O2", "inchi": "InChI=1S/C7H2F12O2/c8-1(9)3(10,11)5(14,15)7(18,19)6(16,17)4(12,13)2(20)21/h1H,(H,20,21)", "iupacName": "2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptanoic acid", "pubchem": "15243", "smiles": "C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F", "inchikey": "JZHDEEOTEUVLHR-UHFFFAOYSA-N", "seeAlso": "compound:15243", "altLabel": "7h-perfluorheptaanzuur", "inScheme": "conceptscheme:chemische_stof", "notation": "HPFHpA", "prefLabel": "7H-perfluorheptaanzuur" }, { "id": "concept:JZQKKSLKJUAGIC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "13523-86-9", "21870-06-4" ], "formula": "C14H20N2O2", "inchi": "InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3", "iupacName": "1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol", "pubchem": "4828", "smiles": "CC(C)NCC(COC1=CC=CC2=C1C=CN2)O", "inchikey": "JZQKKSLKJUAGIC-UHFFFAOYSA-N", "seeAlso": "compound:4828", "inScheme": "conceptscheme:chemische_stof", "notation": "pindll", "prefLabel": "pindolol" }, { "id": "concept:JZQKTMZYLHNFPL-BLHCBFLLSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "2363-88-4", "25152-84-5", "30551-18-9" ], "formula": "C10H16O", "inchi": "InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h6-10H,2-5H2,1H3/b7-6+,9-8+", "iupacName": "['deca-2,4-dienal', '(2E,4E)-deca-2,4-dienal']", "pubchem": "5283349", "smiles": "CCCCCC=CC=CC=O", "inchikey": "JZQKTMZYLHNFPL-BLHCBFLLSA-N", "seeAlso": "compound:5283349", "inScheme": "conceptscheme:chemische_stof", "notation": "2t4tDcdeal", "prefLabel": "2-trans-4-trans-decadienal" }, { "id": "concept:JZRCRCFPVAXHHQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "34598-33-9", "formula": "C11H5F17O2", "inchi": "InChI=1S/C11H5F17O2/c12-4(13,2-1-3(29)30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H2,(H,29,30)", "iupacName": "4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecanoic acid", "pubchem": "2782413", "smiles": "C(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O", "inchikey": "JZRCRCFPVAXHHQ-UHFFFAOYSA-N", "seeAlso": "compound:2782413", "altLabel": "2h,2h,3h,3h-perfluorundecaanzuur", "inScheme": "conceptscheme:chemische_stof", "notation": [ "4H-PFUnDA", "H-PFUdA" ], "prefLabel": "2H,2H,3H,3H-perfluorundecaanzuur" }, { "id": "concept:JZUFKLXOESDKRF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "125727-50-6", "58-93-5", "8049-49-8" ], "formula": "C7H8ClN3O4S2", "inchi": "InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)", "iupacName": "6-chloro-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide", "pubchem": "3639", "smiles": "C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl", "inchikey": "JZUFKLXOESDKRF-UHFFFAOYSA-N", "seeAlso": "compound:3639", "inScheme": "conceptscheme:chemische_stof", "notation": "HCltazde", "prefLabel": "hydrochloorthiazide" }, { "id": "concept:KAATUXNTWXVJKI-DXCJPMOASA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "67375-30-8", "70982-02-4" ], "formula": "C22H19Cl2NO3", "inchi": "InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18?,20-/m0/s1", "iupacName": "[cyano-[3-(phenoxy)phenyl]methyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate", "pubchem": "49833", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "inchikey": "KAATUXNTWXVJKI-DXCJPMOASA-N", "seeAlso": "compound:49833", "inScheme": "conceptscheme:chemische_stof", "notation": "acpmtn", "prefLabel": "alfa-cypermethrin" }, { "id": "concept:KAATUXNTWXVJKI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "137497-61-1", "139203-31-9", "142443-95-6", "146909-55-9", "159940-28-0", "186554-45-0", "52315-07-8", "69865-47-0", "71697-59-1", "86752-99-0", "86753-92-6", "88161-75-5", "97955-44-7" ], "formula": "C22H19Cl2NO3", "inchi": "InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3", "iupacName": "[cyano-[3-(phenoxy)phenyl]methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate", "pubchem": "2912", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "seeAlso": "compound:2912", "closeMatch": [ "wise:CAS_52315-07-8", "concept:KAATUXNTWXVJKI-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_52315-07-8", "concept:KAATUXNTWXVJKI-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_52315-07-8", "concept:KAATUXNTWXVJKI-UHFFFAOYSA-N" ], "notation": "cypmtn", "prefLabel": "cypermethrin", "semanticRelation": [ "wise:CAS_52315-07-8", "concept:KAATUXNTWXVJKI-UHFFFAOYSA-N" ] }, { "id": "concept:KAKZBPTYRLMSJV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "106-99-0", "130983-70-9", "25339-57-5", "68441-48-5", "68514-37-4" ], "formula": "C4H6", "inchi": "InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2", "iupacName": "Buta-1,3-diene", "pubchem": "7845", "smiles": "C=CC=C", "inchikey": "KAKZBPTYRLMSJV-UHFFFAOYSA-N", "comment": "VLAREM II bijlage 4.4.2", "seeAlso": "compound:7845", "inScheme": "conceptscheme:chemische_stof", "notation": "13butDen", "prefLabel": "1,3-butadieen" }, { "id": "concept:KAVGMUDTWQVPDF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "355-25-9", "formula": "C4F10", "inchi": "InChI=1S/C4F10/c5-1(6,3(9,10)11)2(7,8)4(12,13)14", "iupacName": "1,1,1,2,2,3,3,4,4,4-decafluorobutane", "pubchem": "9638", "smiles": "C(C(C(F)(F)F)(F)F)(C(F)(F)F)(F)F", "inchikey": "KAVGMUDTWQVPDF-UHFFFAOYSA-N", "seeAlso": "compound:9638", "altLabel": "perfluorbutaan", "definition": "Decafluorbutaan is butaan waarin alle waterstofatomen zijn vervangen door fluorverbindingen. Het is een fluorkoolstof en een fluoralkaan. Het is afgeleid van een hydride van een butaan.", "inScheme": "conceptscheme:chemische_stof", "notation": "C4F10", "note": "Decafluorbutaan is butaan waarin alle waterstofatomen zijn vervangen door fluorverbindingen. Het is een fluorkoolstof en een fluoralkaan. Het is afgeleid van een hydride van een butaan.", "prefLabel": "decafluorbutaan" }, { "id": "concept:KBOPZPXVLCULAV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "61513-32-4", "89-57-6" ], "formula": "C7H7NO3", "inchi": "InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)", "iupacName": "5-Amino-2-hydroxybenzoic acid", "pubchem": "4075", "smiles": "C1=CC(=C(C=C1N)C(=O)O)O", "inchikey": "KBOPZPXVLCULAV-UHFFFAOYSA-N", "seeAlso": "compound:4075", "inScheme": "conceptscheme:chemische_stof", "notation": "meslzne", "prefLabel": "mesalazine" }, { "id": "concept:KBPCCVWUMVGXGF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1072-05-5", "formula": "C9H20", "inchi": "InChI=1S/C9H20/c1-8(2)6-5-7-9(3)4/h8-9H,5-7H2,1-4H3", "iupacName": "2,6-DIMETHYLHEPTANE", "pubchem": "14069", "smiles": "CC(C)CCCC(C)C", "inchikey": "KBPCCVWUMVGXGF-UHFFFAOYSA-N", "seeAlso": "compound:14069", "inScheme": "conceptscheme:chemische_stof", "notation": "26DC1yC7a", "prefLabel": "2,6-dimethylheptaan" }, { "id": "concept:KBPLFHHGFOOTCA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "111-87-5", "220713-26-8", "67700-96-3", "68603-15-6" ], "formula": "C8H18O", "inchi": "InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3", "iupacName": "OCTAN-1-OL", "pubchem": "957", "smiles": "CCCCCCCCO", "inchikey": "KBPLFHHGFOOTCA-UHFFFAOYSA-N", "seeAlso": "compound:957", "inScheme": "conceptscheme:chemische_stof", "notation": "1C8ol", "prefLabel": "1-octanol" }, { "id": "concept:KBQHZAAAGSGFKK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "110123-47-2", "123943-90-8", "7429-91-6" ], "formula": "Dy", "inchi": "InChI=1S/Dy", "iupacName": "DYSPROSIUM", "pubchem": "23912", "smiles": "[Dy]", "inchikey": "KBQHZAAAGSGFKK-UHFFFAOYSA-N", "seeAlso": "compound:23912", "altLabel": "Dysprosium", "inScheme": "conceptscheme:chemische_stof", "notation": "Dy", "prefLabel": "dysprosium" }, { "id": "concept:KCOCSOWTADCKOL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "30043-49-3", "formula": "C7H12N4O3S2", "inchi": "InChI=1S/C7H12N4O3S2/c1-4-16(13,14)7-10-9-6(15-7)11(3)5(12)8-2/h4H2,1-3H3,(H,8,12)", "iupacName": "1-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-1,3-dimethylurea", "pubchem": "91596", "smiles": "CCS(=O)(=O)C1=NN=C(S1)N(C)C(=O)NC", "inchikey": "KCOCSOWTADCKOL-UHFFFAOYSA-N", "seeAlso": "compound:91596", "inScheme": "conceptscheme:chemische_stof", "notation": "etdmrn", "prefLabel": "ethidimuron" }, { "id": "concept:KCXMKQUNVWSEMD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "100-44-7", "25168-05-2", "27987-13-9" ], "formula": "C7H7Cl", "inchi": "InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2", "iupacName": "Chloromethylbenzene", "pubchem": "7503", "smiles": "C1=CC=C(C=C1)CCl", "inchikey": "KCXMKQUNVWSEMD-UHFFFAOYSA-N", "comment": "VLAREM II bijlage 4.4.2", "seeAlso": "compound:7503", "altLabel": [ "alfa-chloortolueen (benzylchloride)", "benzylchloride" ], "closeMatch": [ "wise:CAS_100-44-7", "concept:KCXMKQUNVWSEMD-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_100-44-7", "concept:KCXMKQUNVWSEMD-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_100-44-7", "concept:KCXMKQUNVWSEMD-UHFFFAOYSA-N" ], "notation": "benzCl", "prefLabel": "alfa-chloortolueen", "semanticRelation": [ "wise:CAS_100-44-7", "concept:KCXMKQUNVWSEMD-UHFFFAOYSA-N" ] }, { "id": "concept:KCXVZYZYPLLWCC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10058-42-1", "13440-78-3", "161122-33-4", "20539-27-9", "26627-46-3", "30485-87-1", "30485-88-2", "30485-90-6", "32757-10-1", "60-00-4", "94108-75-5" ], "formula": "C10H16N2O8", "inchi": "InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)", "iupacName": "2-[2-(bis(carboxymethyl)amino)ethyl-(carboxymethyl)amino]acetic acid", "pubchem": "6049", "smiles": "C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O", "inchikey": "KCXVZYZYPLLWCC-UHFFFAOYSA-N", "seeAlso": "compound:6049", "altLabel": [ "ethyleendiaminetetra-azijnzuur", "ethyleendiaminetetraethaanzuur (EDTA)" ], "closeMatch": [ "wise:CAS_60-00-4", "concept:KCXVZYZYPLLWCC-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_60-00-4", "concept:KCXVZYZYPLLWCC-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_60-00-4", "concept:KCXVZYZYPLLWCC-UHFFFAOYSA-N" ], "notation": "EDTA", "prefLabel": "ethyleendiaminetetraethaanzuur (edta)", "semanticRelation": [ "wise:CAS_60-00-4", "concept:KCXVZYZYPLLWCC-UHFFFAOYSA-N" ] }, { "id": "concept:KCXZNSGUUQJJTR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "68610-82-2", "84-75-3" ], "formula": "C20H30O4", "inchi": "InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3", "iupacName": "dihexyl benzene-1,2-dicarboxylate", "pubchem": "6786", "smiles": "CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC", "inchikey": "KCXZNSGUUQJJTR-UHFFFAOYSA-N", "seeAlso": "compound:6786", "altLabel": "di-n-hexylftalaat", "inScheme": "conceptscheme:chemische_stof", "notation": "DC6yFt", "prefLabel": "dihexylftalaat" }, { "id": "concept:KDLHZDBZIXYQEI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "7440-05-3", "formula": "Pd", "inchi": "InChI=1S/Pd", "iupacName": "PALLADIUM", "pubchem": "23938", "smiles": "[Pd]", "inchikey": "KDLHZDBZIXYQEI-UHFFFAOYSA-N", "seeAlso": "compound:23938", "inScheme": "conceptscheme:chemische_stof", "notation": "Pd", "prefLabel": "palladium" }, { "id": "concept:KDLRVYVGXIQJDK-NOWPCOIGSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "13441-63-9", "16669-21-9", "18323-44-9", "24620-78-8", "24696-19-3" ], "formula": "C18H33ClN2O5S", "inchi": "InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1", "iupacName": "(2S,4R)-N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide", "pubchem": "29029", "smiles": "CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl", "inchikey": "KDLRVYVGXIQJDK-NOWPCOIGSA-N", "seeAlso": "compound:29029", "inScheme": "conceptscheme:chemische_stof", "notation": "clindmcne", "prefLabel": "clindamycine" }, { "id": "concept:KDPAWGWELVVRCH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "418768-49-7", "79-08-3" ], "formula": "C2H3BrO2", "inchi": "InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)", "iupacName": "2-Bromoacetic acid", "pubchem": "6227", "smiles": "C(C(=O)O)Br", "inchikey": "KDPAWGWELVVRCH-UHFFFAOYSA-N", "seeAlso": "compound:6227", "inScheme": "conceptscheme:chemische_stof", "notation": "BrHAc", "prefLabel": "broomazijnzuur" }, { "id": "concept:KDSNLYIMUZNERS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "78-81-9", "formula": "C4H11N", "inchi": "InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3", "iupacName": "2-methylpropan-1-amine", "pubchem": "6558", "smiles": "CC(C)CN", "inchikey": "KDSNLYIMUZNERS-UHFFFAOYSA-N", "seeAlso": "compound:6558", "inScheme": "conceptscheme:chemische_stof", "notation": "iC4yAe", "prefLabel": "isobutylamine" }, { "id": "concept:KEAYESYHFKHZAL-BJUDXGSMSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13966-32-0", "formula": "Na", "inchi": "InChI=1S/Na/i1-1", "iupacName": "sodium-22", "pubchem": "6328543", "smiles": "[Na]", "inchikey": "KEAYESYHFKHZAL-BJUDXGSMSA-N", "seeAlso": "compound:6328543", "inScheme": "conceptscheme:chemische_stof", "notation": "Na22", "prefLabel": "natrium 22" }, { "id": "concept:KEMQGTRYUADPNZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1338-46-1", "176435-16-8", "28829-31-4", "37231-04-2", "39390-60-8", "45237-51-2", "45237-52-3", "506-12-7", "52051-63-5", "63399-94-0", "67255-22-5", "67701-03-5", "68424-37-3", "7722-21-6", "8000-11-1", "8034-56-8", "8034-57-9", "8034-58-0", "8043-36-5" ], "formula": "C17H34O2", "inchi": "InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)", "iupacName": "Heptadecanoic acid", "pubchem": "10465", "smiles": "CCCCCCCCCCCCCCCCC(=O)O", "inchikey": "KEMQGTRYUADPNZ-UHFFFAOYSA-N", "seeAlso": "compound:10465", "inScheme": "conceptscheme:chemische_stof", "notation": "C17azr", "prefLabel": "heptadecaanzuur" }, { "id": "concept:KENZYIHFBRWMOD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "32598-11-1", "formula": "C12H6Cl4", "inchi": "InChI=1S/C12H6Cl4/c13-8-2-4-10(14)9(6-8)7-1-3-11(15)12(16)5-7/h1-6H", "iupacName": "1,2-dichloro-4-(2,5-dichlorophenyl)benzene", "pubchem": "36186", "smiles": "C1=CC(=C(C=C1C2=C(C=CC(=C2)Cl)Cl)Cl)Cl", "inchikey": "KENZYIHFBRWMOD-UHFFFAOYSA-N", "seeAlso": "compound:36186", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB70", "prefLabel": "2,3',4',5-tetrachloorbifenyl" }, { "id": "concept:KEVMYFLMMDUPJE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1072-16-8", "formula": "C10H22", "inchi": "InChI=1S/C10H22/c1-9(2)7-5-6-8-10(3)4/h9-10H,5-8H2,1-4H3", "iupacName": "2,7-Dimethyloctane", "pubchem": "14070", "smiles": "CC(C)CCCCC(C)C", "inchikey": "KEVMYFLMMDUPJE-UHFFFAOYSA-N", "seeAlso": "compound:14070", "inScheme": "conceptscheme:chemische_stof", "notation": "27DC1yC8a", "prefLabel": "2,7-dimethyloctaan" }, { "id": "concept:KEWNKZNZRIAIAK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "935-95-5", "formula": "C6H2Cl4O", "inchi": "InChI=1S/C6H2Cl4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H", "iupacName": "2,3,5,6-TETRACHLOROPHENOL", "pubchem": "13636", "smiles": "C1=C(C(=C(C(=C1Cl)Cl)O)Cl)Cl", "inchikey": "KEWNKZNZRIAIAK-UHFFFAOYSA-N", "seeAlso": "compound:13636", "inScheme": "conceptscheme:chemische_stof", "notation": "2356T4ClFol", "prefLabel": "2,3,5,6-tetrachloorfenol" }, { "id": "concept:KFAKZJUYBOYVKA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "19398-61-9", "formula": "C7H6Cl2", "inchi": "InChI=1S/C7H6Cl2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3", "iupacName": "1,4-dichloro-2-methylbenzene", "pubchem": "29572", "smiles": "CC1=C(C=CC(=C1)Cl)Cl", "inchikey": "KFAKZJUYBOYVKA-UHFFFAOYSA-N", "seeAlso": "compound:29572", "inScheme": "conceptscheme:chemische_stof", "notation": "25DClTol", "prefLabel": "2,5-dichloortolueen" }, { "id": "concept:KFRVYYGHSPLXSZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "919-94-8", "formula": "C7H16O", "inchi": "InChI=1S/C7H16O/c1-5-7(3,4)8-6-2/h5-6H2,1-4H3", "iupacName": "2-Ethoxy-2-methylbutane", "pubchem": "13527", "smiles": "CCC(C)(C)OCC", "inchikey": "KFRVYYGHSPLXSZ-UHFFFAOYSA-N", "seeAlso": "compound:13527", "inScheme": "conceptscheme:chemische_stof", "notation": "2C2ox2C1yC4a", "prefLabel": "2-ethoxy-2-methylbutaan" }, { "id": "concept:KFSLWBXXFJQRDL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "79-21-0", "89370-71-8" ], "formula": "C2H4O3", "inchi": "InChI=1S/C2H4O3/c1-2(3)5-4/h4H,1H3", "iupacName": "Ethaneperoxoic acid", "pubchem": "6585", "smiles": "CC(=O)OO", "inchikey": "KFSLWBXXFJQRDL-UHFFFAOYSA-N", "seeAlso": "compound:6585", "inScheme": "conceptscheme:chemische_stof", "notation": "perOxHAc", "prefLabel": "peroxyazijnzuur" }, { "id": "concept:KFUSEUYYWQURPO-OWOJBTEDSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "156-60-5", "43695-79-0", "540-59-0" ], "formula": "C2H2Cl2", "inchi": "InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+", "iupacName": "['1,2-Dichloroethene', '(E)-1,2-Dichloroethene']", "pubchem": "638186", "smiles": "C(=CCl)Cl", "inchikey": "KFUSEUYYWQURPO-OWOJBTEDSA-N", "comment": "VLAREM II bijlage 4.4.2", "seeAlso": "compound:638186", "altLabel": [ "1,2-dichlooretheen, cis", "1,2-dichlooretheen,trans", "1,2-dichloorethyleen ", "1,2-dichloorethyleen", "trans-1,2-dichlooretheen" ], "closeMatch": [ "wise:CAS_156-60-5", "wise:CAS_540-59-0", "concept:KFUSEUYYWQURPO-OWOJBTEDSA-N" ], "exactMatch": [ "wise:CAS_156-60-5", "wise:CAS_540-59-0", "concept:KFUSEUYYWQURPO-OWOJBTEDSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_156-60-5", "wise:CAS_540-59-0", "concept:KFUSEUYYWQURPO-OWOJBTEDSA-N" ], "notation": [ "12DClC2e", "t12DClC2e" ], "prefLabel": "1,2-dichlooretheen", "semanticRelation": [ "wise:CAS_156-60-5", "wise:CAS_540-59-0", "concept:KFUSEUYYWQURPO-OWOJBTEDSA-N" ] }, { "id": "concept:KFUSEUYYWQURPO-UPHRSURJSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "156-59-2", "formula": "C2H2Cl2", "inchi": "InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1-", "iupacName": "(Z)-1,2-Dichloroethene", "pubchem": "643833", "smiles": "C(=CCl)Cl", "inchikey": "KFUSEUYYWQURPO-UPHRSURJSA-N", "seeAlso": "compound:643833", "altLabel": "1,2-dichlooretheen,cis", "closeMatch": [ "wise:CAS_156-59-2", "concept:KFUSEUYYWQURPO-UPHRSURJSA-N" ], "exactMatch": [ "wise:CAS_156-59-2", "concept:KFUSEUYYWQURPO-UPHRSURJSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_156-59-2", "concept:KFUSEUYYWQURPO-UPHRSURJSA-N" ], "notation": "c12DClC2e", "prefLabel": "cis-1,2-dichlooretheen", "semanticRelation": [ "wise:CAS_156-59-2", "concept:KFUSEUYYWQURPO-UPHRSURJSA-N" ] }, { "id": "concept:KFZMGEQAYNKOFK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "5131-95-3", "67-63-0", "8013-70-5" ], "formula": "C3H8O", "inchi": "InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3", "iupacName": "Propan-2-ol", "pubchem": "3776", "smiles": "CC(C)O", "inchikey": "KFZMGEQAYNKOFK-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2 'alkylalcohol'", "seeAlso": "compound:3776", "altLabel": "isopropanol", "inScheme": "conceptscheme:chemische_stof", "notation": "2C3ol", "prefLabel": "2-propanol" }, { "id": "concept:KGBXLFKZBHKPEV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10043-35-3", "11113-50-1", "11129-12-7", "12795-04-9", "13460-50-9", "13813-79-1" ], "formula": "BH3O3", "inchi": "InChI=1S/BH3O3/c2-1(3)4/h2-4H", "iupacName": "Boric acid", "pubchem": "7628", "smiles": "B(O)(O)O", "inchikey": "KGBXLFKZBHKPEV-UHFFFAOYSA-N", "seeAlso": "compound:7628", "inScheme": "conceptscheme:chemische_stof", "notation": "boorzr", "prefLabel": "boorzuur" }, { "id": "concept:KGHMWBNEMFNJFZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "192-65-4", "formula": "C24H14", "inchi": "InChI=1S/C24H14/c1-2-8-17-16(6-1)14-22-19-10-4-3-9-18(19)20-11-5-7-15-12-13-21(17)24(22)23(15)20/h1-14H", "iupacName": "hexacyclo[10.10.2.02,7.08,24.015,23.016,21]tetracosa-1(22),2,4,6,8,10,12(24),13,15(23),16,18,20-dodecaene", "pubchem": "9126", "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C5=CC=CC=C5C6=CC=CC(=C64)C=C3", "inchikey": "KGHMWBNEMFNJFZ-UHFFFAOYSA-N", "seeAlso": "compound:9126", "inScheme": "conceptscheme:chemische_stof", "notation": "DBaeP", "prefLabel": "dibenzo(a,e)pyreen" }, { "id": "concept:KGKGSIUWJCAFPX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1918-13-4", "formula": "C7H5Cl2NS", "inchi": "InChI=1S/C7H5Cl2NS/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)", "iupacName": "2,6-Dichlorobenzenecarbothioamide", "pubchem": "15968", "smiles": "C1=CC(=C(C(=C1)Cl)C(=N)S)Cl", "inchikey": "KGKGSIUWJCAFPX-UHFFFAOYSA-N", "seeAlso": "compound:15968", "inScheme": "conceptscheme:chemische_stof", "notation": "CltaAd", "prefLabel": "chloorthiamide" }, { "id": "concept:KGSQRFPDZCBVBS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "38939-88-7", "formula": "C7H6ClNO2", "inchi": "InChI=1S/C7H6ClNO2/c1-5-2-3-7(9(10)11)6(8)4-5/h2-4H,1H3", "iupacName": "2-chloro-4-methyl-1-nitrobenzene", "pubchem": "123478", "smiles": "CC1=CC(=C(C=C1)[N+](=O)[O-])Cl", "inchikey": "KGSQRFPDZCBVBS-UHFFFAOYSA-N", "seeAlso": "compound:123478", "inScheme": "conceptscheme:chemische_stof", "notation": "3Cl4NO2Tol", "prefLabel": "3-chloor-4-nitrotolueen" }, { "id": "concept:KGVPNLBXJKTABS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10004-44-1", "128907-24-4" ], "formula": "C4H5NO2", "inchi": "InChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6)", "iupacName": "5-methyl-1,2-oxazol-3-one", "pubchem": "24781", "smiles": "CC1=CC(=O)NO1", "inchikey": "KGVPNLBXJKTABS-UHFFFAOYSA-N", "seeAlso": "compound:24781", "inScheme": "conceptscheme:chemische_stof", "notation": "hymxzl", "prefLabel": "hymexazool" }, { "id": "concept:KGVXVPRLBMWZLG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "64118-84-9", "formula": "C14H11Cl2NO3", "inchi": "InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20)", "iupacName": "2-[2-[(2,6-dichloro-4-hydroxyphenyl)amino]phenyl]acetic acid", "pubchem": "116545", "smiles": "C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)O)Cl", "inchikey": "KGVXVPRLBMWZLG-UHFFFAOYSA-N", "seeAlso": "compound:116545", "inScheme": "conceptscheme:chemische_stof", "notation": "4HoxDcfnc", "prefLabel": "4'-hydroxydiclofenac" }, { "id": "concept:KHCZSJXTDDHLGJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "527-20-8", "formula": "C6H2Cl5N", "inchi": "InChI=1S/C6H2Cl5N/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H2", "iupacName": "2,3,4,5,6-Pentachloroaniline", "pubchem": "10693", "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)N", "inchikey": "KHCZSJXTDDHLGJ-UHFFFAOYSA-N", "seeAlso": "compound:10693", "inScheme": "conceptscheme:chemische_stof", "notation": "PeClAn", "prefLabel": "pentachlooraniline" }, { "id": "concept:KHLRYLUKBJEYFH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "943913-15-3", "formula": "C18H9F30O4P", "inchi": "InChI=1S/C18H9F30O4P/c19-5(20,7(23,24)9(27,28)11(31,32)12(33,34)14(37,38)16(41,42)18(46,47)48)1-3-51-53(49,50)52-4-2-6(21,22)8(25,26)10(29,30)13(35,36)15(39,40)17(43,44)45/h1-4H2,(H,49,50)", "iupacName": "3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl hydrogen phosphate", "pubchem": "101536705", "smiles": "C(COP(=O)(O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F", "inchikey": "KHLRYLUKBJEYFH-UHFFFAOYSA-N", "seeAlso": "compound:101536705", "inScheme": "conceptscheme:chemische_stof", "notation": "6:2/8:2 diPAP", "prefLabel": "6:2/8:2 fluortelomerfosfaat diester" }, { "id": "concept:KHNYNFUTFKJLDD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "205-82-3", "formula": "C20H12", "inchi": "InChI=1S/C20H12/c1-2-8-15-13(5-1)11-12-17-16-9-3-6-14-7-4-10-18(19(14)16)20(15)17/h1-12H", "iupacName": "pentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene", "pubchem": "9152", "smiles": "C1=CC=C2C(=C1)C=CC3=C2C4=CC=CC5=C4C3=CC=C5", "inchikey": "KHNYNFUTFKJLDD-UHFFFAOYSA-N", "seeAlso": "compound:9152", "closeMatch": [ "wise:CAS_205-82-3", "concept:KHNYNFUTFKJLDD-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_205-82-3", "concept:KHNYNFUTFKJLDD-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_205-82-3", "concept:KHNYNFUTFKJLDD-UHFFFAOYSA-N" ], "notation": "BjF", "prefLabel": "benzo(j)fluorantheen", "semanticRelation": [ "wise:CAS_205-82-3", "concept:KHNYNFUTFKJLDD-UHFFFAOYSA-N" ] }, { "id": "concept:KHQDWCKZXLWDNM-KPKJPENVSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "28219-61-6", "formula": "C14H24O", "inchi": "InChI=1S/C14H24O/c1-5-12(10-15)7-9-13-8-6-11(2)14(13,3)4/h6-7,13,15H,5,8-10H2,1-4H3/b12-7+", "iupacName": "(E)-2-ethyl-4-(2,2,3-trimethyl-1-cyclopent-3-enyl)but-2-en-1-ol", "pubchem": "6438196", "smiles": "CCC(=CCC1CC=C(C1(C)C)C)CO", "inchikey": "KHQDWCKZXLWDNM-KPKJPENVSA-N", "seeAlso": "compound:6438196", "inScheme": "conceptscheme:chemische_stof", "notation": "ETCB", "prefLabel": "sandacanol" }, { "id": "concept:KHSLHYAUZSPBIU-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "7281-04-1", "formula": "C21H38BrN", "inchi": "InChI=1S/C21H38N.BrH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H/q+1;/p-1", "iupacName": "benzyl-dodecyl-dimethylazanium bromide", "pubchem": "23705", "smiles": "CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Br-]", "inchikey": "KHSLHYAUZSPBIU-UHFFFAOYSA-M", "seeAlso": "compound:23705", "inScheme": "conceptscheme:chemische_stof", "notation": "DDBAB", "prefLabel": "dodecyldimethylbenzylammoniumbromide" }, { "id": "concept:KIDHWZJUCRJVML-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1071-98-3", "110-60-1" ], "formula": "C4H12N2", "inchi": "InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2", "iupacName": "['butane-1,4-diamine', 'but-2-ynedinitrile']", "pubchem": "1045", "smiles": "C(CCN)CN", "inchikey": "KIDHWZJUCRJVML-UHFFFAOYSA-N", "seeAlso": "compound:1045", "inScheme": "conceptscheme:chemische_stof", "notation": "14C4aDAe", "prefLabel": "1,4-butaandiamine" }, { "id": "concept:KIDWGGCIROEJJW-GQCTYLIASA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "30558-43-1", "formula": "C5H10N2O2S", "inchi": "InChI=1S/C5H10N2O2S/c1-7(2)5(8)4(6-9)10-3/h9H,1-3H3/b6-4+", "iupacName": "(2E)-2-hydroxyimino-N,N-dimethyl-2-methylsulfanylacetamide", "pubchem": "6399420", "smiles": "CN(C)C(=O)C(=NO)SC", "inchikey": "KIDWGGCIROEJJW-GQCTYLIASA-N", "seeAlso": "compound:6399420", "inScheme": "conceptscheme:chemische_stof", "notation": "OamOxme", "prefLabel": "oxamyl-oxime" }, { "id": "concept:KIEDNEWSYUYDSN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "81777-89-1", "89493-06-1" ], "formula": "C12H14ClNO2", "inchi": "InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3", "iupacName": "2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one", "pubchem": "54778", "smiles": "CC1(CON(C1=O)CC2=CC=CC=C2Cl)C", "inchikey": "KIEDNEWSYUYDSN-UHFFFAOYSA-N", "seeAlso": "compound:54778", "inScheme": "conceptscheme:chemische_stof", "notation": "clomzn", "prefLabel": "clomazon" }, { "id": "concept:KIGBUEKEZHTCDR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "5836-29-3", "formula": "C19H16O3", "inchi": "InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,21H,5,7,10H2", "iupacName": "2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)chromen-4-one", "pubchem": "22095", "smiles": "C1CC(C2=CC=CC=C2C1)C3=C(OC4=CC=CC=C4C3=O)O", "inchikey": "KIGBUEKEZHTCDR-UHFFFAOYSA-N", "seeAlso": "compound:22095", "inScheme": "conceptscheme:chemische_stof", "notation": "coumttll", "prefLabel": "coumatetralyl" }, { "id": "concept:KIWBPDUYBMNFTB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "15066-87-2", "540-82-9" ], "formula": "C2H6O4S", "inchi": "InChI=1S/C2H6O4S/c1-2-6-7(3,4)5/h2H2,1H3,(H,3,4,5)", "iupacName": "ethyl hydrogen sulfate", "pubchem": "6004", "smiles": "CCOS(=O)(=O)O", "inchikey": "KIWBPDUYBMNFTB-UHFFFAOYSA-N", "seeAlso": "compound:6004", "inScheme": "conceptscheme:chemische_stof", "notation": "C2ySO4", "prefLabel": "ethylsulfaat" }, { "id": "concept:KIWUVOGUEXMXSV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "141-84-4", "38895-62-4", "6913-23-1" ], "formula": "C3H3NOS2", "inchi": "InChI=1S/C3H3NOS2/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)", "iupacName": "2-sulfanylidene-1,3-thiazolidin-4-one", "pubchem": "8860", "smiles": "C1C(=O)N=C(S1)S", "inchikey": "KIWUVOGUEXMXSV-UHFFFAOYSA-N", "seeAlso": "compound:8860", "inScheme": "conceptscheme:chemische_stof", "notation": "rhodnne", "prefLabel": "rhodanine" }, { "id": "concept:KJBDZJFSYQUNJT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "40186-70-7", "formula": "C12H3Cl7", "inchi": "InChI=1S/C12H3Cl7/c13-4-1-5(10(17)7(15)2-4)9-6(14)3-8(16)11(18)12(9)19/h1-3H", "iupacName": "1,2,3,5-tetrachloro-4-(2,3,5-trichlorophenyl)benzene", "pubchem": "91633", "smiles": "C1=C(C=C(C(=C1C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "KJBDZJFSYQUNJT-UHFFFAOYSA-N", "seeAlso": "compound:91633", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB175", "prefLabel": "2,2',3,3',4,5,6-heptachloorbifenyl" }, { "id": "concept:KJCVRFUGPWSIIH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "50356-21-3", "90-15-3" ], "formula": "C10H8O", "inchi": "InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H", "iupacName": "naphthalen-1-ol", "pubchem": "7005", "smiles": "C1=CC=C2C(=C1)C=CC=C2O", "inchikey": "KJCVRFUGPWSIIH-UHFFFAOYSA-N", "seeAlso": "compound:7005", "inScheme": "conceptscheme:chemische_stof", "notation": "1HOxNaf", "prefLabel": "1-hydroxynaftaleen" }, { "id": "concept:KJDRSWPQXHESDQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "110-56-5", "51104-87-1" ], "formula": "C4H8Cl2", "inchi": "InChI=1S/C4H8Cl2/c5-3-1-2-4-6/h1-4H2", "iupacName": "['1,4-dichlorobuta-1,3-diyne', '1,4-Dichlorobutane']", "pubchem": "8059", "smiles": "C(CCCl)CCl", "inchikey": "KJDRSWPQXHESDQ-UHFFFAOYSA-N", "seeAlso": "compound:8059", "inScheme": "conceptscheme:chemische_stof", "notation": "14DClC4a", "prefLabel": "1,4-dichloorbutaan" }, { "id": "concept:KJPRLNWUNMBNBZ-QPJJXVBHSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "104-55-2", "14371-10-9" ], "formula": "C9H8O", "inchi": "InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+", "iupacName": "['(E)-3-phenylprop-2-enal', '3-phenylprop-2-enal']", "pubchem": "637511", "smiles": "C1=CC=C(C=C1)C=CC=O", "inchikey": "KJPRLNWUNMBNBZ-QPJJXVBHSA-N", "seeAlso": "compound:637511", "inScheme": "conceptscheme:chemische_stof", "notation": "cinnAh", "prefLabel": "cinnamaldehyde" }, { "id": "concept:KJRCEJOSASVSRA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "75-33-2", "formula": "C3H8S", "inchi": "InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3", "iupacName": "Propane-2-thiol", "pubchem": "6364", "smiles": "CC(C)S", "inchikey": "KJRCEJOSASVSRA-UHFFFAOYSA-N", "seeAlso": "compound:6364", "inScheme": "conceptscheme:chemische_stof", "notation": "2C3atol", "prefLabel": "2-propaanthiol" }, { "id": "concept:KJTLSVCANCCWHF-BKFZFHPZSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13967-48-1", "formula": "Ru", "inchi": "InChI=1S/Ru/i1+5", "iupacName": "ruthenium-106", "pubchem": "26359", "smiles": "[Ru]", "inchikey": "KJTLSVCANCCWHF-BKFZFHPZSA-N", "seeAlso": "compound:26359", "inScheme": "conceptscheme:chemische_stof", "notation": "Ru106", "prefLabel": "ruthenium 106" }, { "id": "concept:KJTLSVCANCCWHF-NJFSPNSNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13968-53-1", "formula": "Ru", "inchi": "InChI=1S/Ru/i1+2", "iupacName": "ruthenium-103", "pubchem": "104749", "smiles": "[Ru]", "inchikey": "KJTLSVCANCCWHF-NJFSPNSNSA-N", "seeAlso": "compound:104749", "inScheme": "conceptscheme:chemische_stof", "notation": "Ru103", "prefLabel": "ruthenium 103" }, { "id": "concept:KJTLSVCANCCWHF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "100041-48-3", "57572-01-7", "7440-18-8" ], "formula": "Ru", "inchi": "InChI=1S/Ru", "iupacName": "RUTHENIUM", "pubchem": "23950", "smiles": "[Ru]", "inchikey": "KJTLSVCANCCWHF-UHFFFAOYSA-N", "seeAlso": "compound:23950", "inScheme": "conceptscheme:chemische_stof", "notation": "Ru", "prefLabel": "ruthenium" }, { "id": "concept:KJZYNXUDTRRSPN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "110444-52-5", "24490-89-9", "7440-60-0" ], "formula": "Ho", "inchi": "InChI=1S/Ho", "iupacName": "HOLMIUM", "pubchem": "23988", "smiles": "[Ho]", "inchikey": "KJZYNXUDTRRSPN-UHFFFAOYSA-N", "seeAlso": "compound:23988", "inScheme": "conceptscheme:chemische_stof", "notation": "Ho", "prefLabel": "holmium" }, { "id": "concept:KKCBUQHMOMHUOY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1313-59-3", "37382-45-9" ], "formula": "Na2O", "inchi": "InChI=1S/2Na.O/q2*+1;-2", "iupacName": "disodium oxygen(-2) anion", "pubchem": "73971", "smiles": "[O-2].[Na+].[Na+]", "inchikey": "KKCBUQHMOMHUOY-UHFFFAOYSA-N", "seeAlso": "compound:73971", "inScheme": "conceptscheme:chemische_stof", "notation": "Na2O", "prefLabel": "dinatriumoxide" }, { "id": "concept:KKEYFWRCBNTPAC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "100-21-0", "211863-90-0" ], "formula": "C8H6O4", "inchi": "InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)", "iupacName": "Terephthalic acid", "pubchem": "7489", "smiles": "C1=CC(=CC=C1C(=O)O)C(=O)O", "inchikey": "KKEYFWRCBNTPAC-UHFFFAOYSA-N", "seeAlso": "compound:7489", "inScheme": "conceptscheme:chemische_stof", "notation": "terfzr", "prefLabel": "tereftaalzuur" }, { "id": "concept:KKMLIVYBGSAJPM-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "12071-83-9", "formula": "C5H8N2S4Zn", "inchi": "InChI=1S/C5H10N2S4.Zn/c1-3(7-5(10)11)2-6-4(8)9;/h3H,2H2,1H3,(H2,6,8,9)(H2,7,10,11);/q;+2/p-2", "iupacName": "zinc [1-(sulfidocarbothioylamino)propan-2-ylamino]methanedithioate", "pubchem": "25506", "smiles": "CC(CN=C(S)[S-])N=C(S)[S-].[Zn+2]", "inchikey": "KKMLIVYBGSAJPM-UHFFFAOYSA-L", "seeAlso": "compound:25506", "inScheme": "conceptscheme:chemische_stof", "notation": "propnb", "prefLabel": "propineb" }, { "id": "concept:KKOYBOFPUBHPFO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "10548-10-4", "formula": "C9H21O3PS3", "inchi": "InChI=1S/C9H21O3PS3/c1-6-11-13(14,12-7-2)15-8-16(10)9(3,4)5/h6-8H2,1-5H3", "iupacName": "tert-butylsulfinylmethylsulfanyl-diethoxy-sulfanylidenephosphorane", "pubchem": "25355", "smiles": "CCOP(=S)(OCC)SCS(=O)C(C)(C)C", "inchikey": "KKOYBOFPUBHPFO-UHFFFAOYSA-N", "seeAlso": "compound:25355", "inScheme": "conceptscheme:chemische_stof", "notation": "terbfSO", "prefLabel": "terbufos-sulfoxide" }, { "id": "concept:KKWHDMUCBWSKGL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "79415-41-1", "formula": "C7H3Br5O", "inchi": "InChI=1S/C7H3Br5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h13H,1H2", "iupacName": "(2,3,4,5,6-pentabromophenyl)methanol", "pubchem": "2733946", "smiles": "C(C1=C(C(=C(C(=C1Br)Br)Br)Br)Br)O", "inchikey": "KKWHDMUCBWSKGL-UHFFFAOYSA-N", "seeAlso": "compound:2733946", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "pentabroombenzylalcohol" }, { "id": "concept:KLAPGAOQRZTCBI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "150-50-5", "formula": "C12H27PS3", "inchi": "InChI=1S/C12H27PS3/c1-4-7-10-14-13(15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3", "iupacName": "tris(butylsulfanyl)phosphane", "pubchem": "9011", "smiles": "CCCCSP(SCCCC)SCCCC", "inchikey": "KLAPGAOQRZTCBI-UHFFFAOYSA-N", "seeAlso": "compound:9011", "inScheme": "conceptscheme:chemische_stof", "notation": "merfs", "prefLabel": "merfos" }, { "id": "concept:KLDXJTOLSGUMSJ-JGWLITMVSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "151380-60-8", "152881-21-5", "42750-75-4", "49871-92-3", "50974-60-2", "652-67-5" ], "formula": "C6H10O4", "inchi": "InChI=1S/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4+,5-,6-/m1/s1", "iupacName": "(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol", "pubchem": "12597", "smiles": "C1C(C2C(O1)C(CO2)O)O", "inchikey": "KLDXJTOLSGUMSJ-JGWLITMVSA-N", "seeAlso": "compound:12597", "inScheme": "conceptscheme:chemische_stof", "notation": "issbde", "prefLabel": "isosorbide" }, { "id": "concept:KLGMSAOQDHLCOS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2595-54-2", "formula": "C10H20NO5PS2", "inchi": "InChI=1S/C10H20NO5PS2/c1-5-14-10(13)11(4)9(12)8-19-17(18,15-6-2)16-7-3/h5-8H2,1-4H3", "iupacName": "ethyl N-(2-diethoxyphosphinothioylsulfanylacetyl)-N-methylcarbamate", "pubchem": "17434", "smiles": "CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC", "inchikey": "KLGMSAOQDHLCOS-UHFFFAOYSA-N", "seeAlso": "compound:17434", "inScheme": "conceptscheme:chemische_stof", "notation": "mecbm", "prefLabel": "mecarbam" }, { "id": "concept:KLIHYVJAYWCEDM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "224-41-9", "formula": "C22H14", "inchi": "InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-13-18-12-10-16-6-2-4-8-20(16)22(18)14-21(17)19/h1-14H", "iupacName": "pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene", "pubchem": "9176", "smiles": "C1=CC=C2C(=C1)C=CC3=CC4=C(C=C32)C5=CC=CC=C5C=C4", "inchikey": "KLIHYVJAYWCEDM-UHFFFAOYSA-N", "seeAlso": "compound:9176", "inScheme": "conceptscheme:chemische_stof", "notation": "DBajAnt", "prefLabel": "dibenzo(a,j)antraceen" }, { "id": "concept:KLJOSQAQZMLLMB-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "6385-62-2", "formula": "C12H14Br2N2O", "inchi": "InChI=1S/C12H12N2.2BrH.H2O/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1;;;/h1-8H,9-10H2;2*1H;1H2/q+2;;;/p-2", "iupacName": "7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;dibromide;hydrate", "pubchem": "115268", "smiles": "C1C[N+]2=CC=CC=C2C3=CC=CC=[N+]31.O.[Br-].[Br-]", "inchikey": "KLJOSQAQZMLLMB-UHFFFAOYSA-L", "seeAlso": "compound:115268", "inScheme": "conceptscheme:chemische_stof", "notation": "DqDBrH2O", "prefLabel": "diquatdibromide-monohydraat" }, { "id": "concept:KLMCZVJOEAUDNE-IGMARMGPSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15756-98-6", "formula": "Fr", "inchi": "InChI=1S/Fr/i1+0", "iupacName": "francium-223", "pubchem": "6337087", "smiles": "[Fr]", "inchikey": "KLMCZVJOEAUDNE-IGMARMGPSA-N", "seeAlso": "compound:6337087", "inScheme": "conceptscheme:chemische_stof", "notation": "Fr223", "prefLabel": "francium 223" }, { "id": "concept:KLMCZVJOEAUDNE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "7440-73-5", "formula": "Fr", "inchi": "InChI=1S/Fr", "iupacName": "FRANCIUM", "pubchem": "6328145", "smiles": "[Fr]", "inchikey": "KLMCZVJOEAUDNE-UHFFFAOYSA-N", "seeAlso": "compound:6328145", "inScheme": "conceptscheme:chemische_stof", "notation": "Fr", "prefLabel": "francium" }, { "id": "concept:KLOZZZNFJYMTNE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "66073-54-9", "formula": "C7H5ClFNO", "inchi": "InChI=1S/C7H5ClFNO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)", "iupacName": "2-Chloro-6-fluorobenzamide", "pubchem": "98564", "smiles": "C1=CC(=C(C(=C1)Cl)C(=O)N)F", "inchikey": "KLOZZZNFJYMTNE-UHFFFAOYSA-N", "seeAlso": "compound:98564", "inScheme": "conceptscheme:chemische_stof", "notation": "2Cl6FBenAd", "prefLabel": "2-chloor-6-fluorbenzamide" }, { "id": "concept:KLSJWNVTNUYHDU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11121-00-9", "155-25-9", "16681-74-6", "29212-82-6", "30922-30-6", "6051-75-8", "61-82-5", "65312-61-0" ], "formula": "C2H4N4", "inchi": "InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)", "iupacName": "2H-1,2,4-triazol-3-amine", "pubchem": "1639", "smiles": "C1=NNC(=N1)N", "inchikey": "KLSJWNVTNUYHDU-UHFFFAOYSA-N", "seeAlso": "compound:1639", "inScheme": "conceptscheme:chemische_stof", "notation": "amtl", "prefLabel": "amitrol" }, { "id": "concept:KMAQZIILEGKYQZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "121-73-3", "formula": "C6H4ClNO2", "inchi": "InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H", "iupacName": "1-Chloro-3-nitrobenzene", "pubchem": "8489", "smiles": "C1=CC(=CC(=C1)Cl)[N+](=O)[O-]", "inchikey": "KMAQZIILEGKYQZ-UHFFFAOYSA-N", "seeAlso": "compound:8489", "closeMatch": [ "wise:CAS_121-73-3", "concept:KMAQZIILEGKYQZ-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_121-73-3", "concept:KMAQZIILEGKYQZ-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_121-73-3", "concept:KMAQZIILEGKYQZ-UHFFFAOYSA-N" ], "notation": "1Cl3NO2Ben", "prefLabel": "1-chloor-3-nitrobenzeen", "semanticRelation": [ "wise:CAS_121-73-3", "concept:KMAQZIILEGKYQZ-UHFFFAOYSA-N" ] }, { "id": "concept:KMXFZRSJMDYPPG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "7098-22-8", "formula": "C44H90", "inchi": "InChI=1S/C44H90/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-44H2,1-2H3", "iupacName": "TETRATETRACONTANE", "pubchem": "23494", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC", "inchikey": "KMXFZRSJMDYPPG-UHFFFAOYSA-N", "seeAlso": "compound:23494", "inScheme": "conceptscheme:chemische_stof", "notation": "C44a", "prefLabel": "tetratetracontaan" }, { "id": "concept:KNHJIEOCVVIBIV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1591-99-7", "formula": "C9H9NO", "inchi": "InChI=1S/C9H9NO/c1-7-4-3-5-9(8(7)2)10-6-11/h3-5H,1-2H3", "iupacName": "1-Isocyanato-2,3-dimethylbenzene", "pubchem": "137096", "smiles": "CC1=C(C(=CC=C1)N=C=O)C", "inchikey": "KNHJIEOCVVIBIV-UHFFFAOYSA-N", "seeAlso": "compound:137096", "inScheme": "conceptscheme:chemische_stof", "notation": "23DC1yFyiCN", "prefLabel": "2,3-dimethylfenyl isocyanaat" }, { "id": "concept:KNHUKKLJHYUCFP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "637-07-0", "formula": "C12H15ClO3", "inchi": "InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3", "iupacName": "Ethyl 2-(4-chlorophenoxy)-2-methylpropanoate", "pubchem": "2796", "smiles": "CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl", "inchikey": "KNHUKKLJHYUCFP-UHFFFAOYSA-N", "seeAlso": "compound:2796", "inScheme": "conceptscheme:chemische_stof", "notation": "clofbt", "prefLabel": "clofibraat" }, { "id": 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"formula": "C16H15Cl3O2", "inchi": "InChI=1S/C16H15Cl3O2/c1-20-12-9-7-11(8-10-12)15(16(17,18)19)13-5-3-4-6-14(13)21-2/h3-10,15H,1-2H3", "iupacName": "1-methoxy-2-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene", "pubchem": "35405", "smiles": "COC1=CC=C(C=C1)C(C2=CC=CC=C2OC)C(Cl)(Cl)Cl", "inchikey": "KNLLPAOBVIKLDE-UHFFFAOYSA-N", "seeAlso": "compound:35405", "inScheme": "conceptscheme:chemische_stof", "notation": "24C1oxCl", "prefLabel": "2,4'-methoxychloor" }, { "id": "concept:KNWODGJQLCISLC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "91296-87-6", "98105-99-8" ], "formula": "C20H18ClF2N3O3", "inchi": "InChI=1S/C20H17F2N3O3.ClH/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24;/h1-4,9-11,23H,5-8H2,(H,27,28);1H", "iupacName": "6-fluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid hydrochloride", "pubchem": "56207", "smiles": "C1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F.Cl", "inchikey": "KNWODGJQLCISLC-UHFFFAOYSA-N", "seeAlso": "compound:56207", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "sarafloxacine" }, { "id": "concept:KOMNUTZXSVSERR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1025-15-6", "109521-50-8", "123339-46-8", "196519-94-5" ], "formula": "C12H15N3O3", "inchi": "InChI=1S/C12H15N3O3/c1-4-7-13-10(16)14(8-5-2)12(18)15(9-6-3)11(13)17/h4-6H,1-3,7-9H2", "iupacName": "1,3,5-tri(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione", "pubchem": "13931", "smiles": "C=CCN1C(=O)N(C(=O)N(C1=O)CC=C)CC=C", "inchikey": "KOMNUTZXSVSERR-UHFFFAOYSA-N", "seeAlso": "compound:13931", "inScheme": "conceptscheme:chemische_stof", "notation": "135Talicaurt", "prefLabel": "1,3,5-triallylisocyanuraat" }, { "id": "concept:KPHWPUGNDIVLNH-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15307-79-6", "formula": "C14H10Cl2NNaO2", "inchi": "InChI=1S/C14H11Cl2NO2.Na/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;/h1-7,17H,8H2,(H,18,19);/q;+1/p-1", "iupacName": "sodium 2-[2-[(2,6-dichlorophenyl)amino]phenyl]acetate", "pubchem": "27194", "smiles": "C1=CC=C(C(=C1)CC(=O)[O-])NC2=C(C=CC=C2Cl)Cl.[Na+]", "inchikey": "KPHWPUGNDIVLNH-UHFFFAOYSA-M", "seeAlso": "compound:27194", "closeMatch": [ "wise:CAS_15307-79-6", "concept:KPHWPUGNDIVLNH-UHFFFAOYSA-M" ], "exactMatch": [ "wise:CAS_15307-79-6", "concept:KPHWPUGNDIVLNH-UHFFFAOYSA-M" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_15307-79-6", "concept:KPHWPUGNDIVLNH-UHFFFAOYSA-M" ], "prefLabel": "diclofenac, natrium", "semanticRelation": [ "wise:CAS_15307-79-6", "concept:KPHWPUGNDIVLNH-UHFFFAOYSA-M" ] }, { "id": "concept:KPUREKXXPHOJQT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "104206-82-8", "207996-81-4", "435270-61-4" ], "formula": "C14H13NO7S", "inchi": "InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3", "iupacName": "2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione", "pubchem": "175967", "smiles": "CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-]", "inchikey": "KPUREKXXPHOJQT-UHFFFAOYSA-N", "seeAlso": "compound:175967", "inScheme": "conceptscheme:chemische_stof", "notation": "meston", "prefLabel": "mesotrion" }, { "id": "concept:KQBFUDNJKCZEDQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "52663-69-1", "formula": "C12H3Cl7", "inchi": "InChI=1S/C12H3Cl7/c13-5-2-7(15)6(14)1-4(5)10-8(16)3-9(17)11(18)12(10)19/h1-3H", "iupacName": "1,2,3,5-tetrachloro-4-(2,4,5-trichlorophenyl)benzene", "pubchem": "40476", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl", "inchikey": "KQBFUDNJKCZEDQ-UHFFFAOYSA-N", "seeAlso": "compound:40476", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB183", "prefLabel": "2,2',3,4,4',5',6-heptachloorbifenyl" }, { "id": "concept:KQCMTOWTPBNWDB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "554-00-7", "formula": "C6H5Cl2N", "inchi": "InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2", "iupacName": "2,4-Dichloroaniline", "pubchem": "11123", "smiles": "C1=CC(=C(C=C1Cl)Cl)N", "inchikey": "KQCMTOWTPBNWDB-UHFFFAOYSA-N", "seeAlso": "compound:11123", "closeMatch": [ "wise:CAS_554-00-7", "concept:KQCMTOWTPBNWDB-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_554-00-7", "concept:KQCMTOWTPBNWDB-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_554-00-7", "concept:KQCMTOWTPBNWDB-UHFFFAOYSA-N" ], "notation": "24DClAn", "prefLabel": "2,4-dichlooraniline", "semanticRelation": [ "wise:CAS_554-00-7", "concept:KQCMTOWTPBNWDB-UHFFFAOYSA-N" ] }, { "id": "concept:KQNPFQTWMSNSAP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "79-31-2", "formula": "C4H8O2", "inchi": "InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)", "iupacName": "2-Methylpropanoic acid", "pubchem": "6590", "smiles": "CC(C)C(=O)O", "inchikey": "KQNPFQTWMSNSAP-UHFFFAOYSA-N", "seeAlso": "compound:6590", "inScheme": "conceptscheme:chemische_stof", "notation": "ibtzr", "prefLabel": "iso-boterzuur" }, { "id": "concept:KQPKPCNLIDLUMF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "29071-21-4", "76-73-3" ], "formula": "C12H18N2O3", "inchi": "InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)", "iupacName": "5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione", "pubchem": "5193", "smiles": "CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C", "inchikey": "KQPKPCNLIDLUMF-UHFFFAOYSA-N", "seeAlso": "compound:5193", "inScheme": "conceptscheme:chemische_stof", "notation": "secbbtl", "prefLabel": "secobarbital" }, { "id": "concept:KQRJATLINVYHEZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "19406-51-0", "formula": "C7H7N3O4", "inchi": "InChI=1S/C7H7N3O4/c1-4-6(9(11)12)2-5(8)3-7(4)10(13)14/h2-3H,8H2,1H3", "iupacName": "4-methyl-3,5-dinitroaniline", "pubchem": "29574", "smiles": "CC1=C(C=C(C=C1[N+](=O)[O-])N)[N+](=O)[O-]", "inchikey": "KQRJATLINVYHEZ-UHFFFAOYSA-N", "seeAlso": "compound:29574", "inScheme": "conceptscheme:chemische_stof", "notation": "4Ao26DNO2Tol", "prefLabel": "4-amino-2,6-dinitrotolueen" }, { "id": "concept:KQTVWCSONPJJPE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2593-15-9", "formula": "C5H5Cl3N2OS", "inchi": "InChI=1S/C5H5Cl3N2OS/c1-2-11-4-9-3(10-12-4)5(6,7)8/h2H2,1H3", "iupacName": "5-Ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole", "pubchem": "17432", "smiles": "CCOC1=NC(=NS1)C(Cl)(Cl)Cl", "inchikey": "KQTVWCSONPJJPE-UHFFFAOYSA-N", "seeAlso": "compound:17432", "inScheme": "conceptscheme:chemische_stof", "notation": "eTDazl", "prefLabel": "etridiazol" }, { "id": "concept:KQUQKVGNBPTEFO-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10198-45-5", "15339-36-3", "60226-96-2", "6379-47-1", "7786-33-6" ], "formula": "C6H12MnN2S4", "inchi": "InChI=1S/2C3H7NS2.Mn/c2*1-4(2)3(5)6;/h2*1-2H3,(H,5,6);/q;;+2/p-2", "iupacName": "dimethylaminomethanedithioate; manganese(+2) cation", "pubchem": "61792", "smiles": "CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Mn+2]", "inchikey": "KQUQKVGNBPTEFO-UHFFFAOYSA-L", "seeAlso": "compound:61792", "inScheme": "conceptscheme:chemische_stof", "notation": "manm", "prefLabel": "manam" }, { "id": "concept:KRHYYFGTRYWZRS-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "16984-48-8", "formula": "F-", "inchi": "InChI=1S/FH/h1H/p-1", "iupacName": "fluoride", "pubchem": "28179", "smiles": "[F-]", "inchikey": "KRHYYFGTRYWZRS-UHFFFAOYSA-M", "seeAlso": "compound:28179", "closeMatch": [ "wise:CAS_16984-48-8", "concept:KRHYYFGTRYWZRS-UHFFFAOYSA-M" ], "exactMatch": [ "wise:CAS_16984-48-8", "concept:KRHYYFGTRYWZRS-UHFFFAOYSA-M" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_16984-48-8", "concept:KRHYYFGTRYWZRS-UHFFFAOYSA-M" ], "notation": "F", "prefLabel": "fluoride", "semanticRelation": [ "wise:CAS_16984-48-8", "concept:KRHYYFGTRYWZRS-UHFFFAOYSA-M" ] }, { "id": "concept:KRHYYFGTRYWZRS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "32057-09-3", "37249-79-9", "7664-39-3" ], "formula": "FH", "inchi": "InChI=1S/FH/h1H", "iupacName": "['Hydrogen fluoride', 'hydron fluoride']", "pubchem": "14917", "smiles": "F", "inchikey": "KRHYYFGTRYWZRS-UHFFFAOYSA-N", "comment": [ "VLAR II (D5) 'HF'", "VLAR II bijl. 2.5.1 'fluorwaterstof'", "VLAR III (D3) 'HF'", "VLAR III (D3) 'waterstoffluoride(HF)'" ], "seeAlso": "compound:14917", "altLabel": [ "waterstoffluoride (HF)", "waterstoffluoride (hf)" ], "inScheme": "conceptscheme:chemische_stof", "notation": "HF", "prefLabel": "waterstoffluoride" }, { "id": "concept:KRMDCWKBEZIMAB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "30227-34-0", "50-48-6" ], "formula": "C20H23N", "inchi": "InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3", "iupacName": "N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine", "pubchem": "2160", "smiles": "CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31", "inchikey": "KRMDCWKBEZIMAB-UHFFFAOYSA-N", "seeAlso": "compound:2160", "inScheme": "conceptscheme:chemische_stof", "notation": "amttlne", "prefLabel": "amitriptyline" }, { "id": "concept:KRRBFUJMQBDDPR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10442-39-4", "71887-25-7" ], "formula": "C17H36N2", "inchi": "InChI=1S/C16H36N.CN/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2/h5-16H2,1-4H3;/q+1;-1", "iupacName": "tetrabutylazanium cyanide", "pubchem": "165872", "smiles": "CCCC[N+](CCCC)(CCCC)CCCC.[C-]#N", "inchikey": "KRRBFUJMQBDDPR-UHFFFAOYSA-N", "seeAlso": "compound:165872", "inScheme": "conceptscheme:chemische_stof", "notation": "T4C4yNH4CN", "prefLabel": "tetrabutylammonium cyanide" }, { "id": "concept:KRTSDMXIXPKRQR-AATRIKPKSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "2157-98-4", "6923-22-4", "83857-41-4" ], "formula": "C7H14NO5P", "inchi": "InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+", "iupacName": "['dimethyl (4-methylamino-4-oxobut-2-en-2-yl) phosphate', 'dimethyl [(E)-4-methylamino-4-oxobut-2-en-2-yl] phosphate']", "pubchem": "5371562", "smiles": "CC(=CC(=O)NC)OP(=O)(OC)OC", "inchikey": "KRTSDMXIXPKRQR-AATRIKPKSA-N", "seeAlso": "compound:5371562", "altLabel": "azodrin", "inScheme": "conceptscheme:chemische_stof", "notation": [ "Mctfs", "azdn" ], "prefLabel": "monocrotofos" }, { "id": "concept:KRZUZYJEQBXUIN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "69581-33-5", "formula": "C14H14ClNO3", "inchi": "InChI=1S/C14H14ClNO3/c15-10-2-1-3-11(8-10)16(13(17)9-4-5-9)12-6-7-19-14(12)18/h1-3,8-9,12H,4-7H2", "iupacName": "N-(3-chlorophenyl)-N-(2-oxooxolan-3-yl)cyclopropanecarboxamide", "pubchem": "50590", "smiles": "C1CC1C(=O)N(C2CCOC2=O)C3=CC(=CC=C3)Cl", "inchikey": "KRZUZYJEQBXUIN-UHFFFAOYSA-N", "seeAlso": "compound:50590", "inScheme": "conceptscheme:chemische_stof", "notation": "cypfrm", "prefLabel": "cyprofuram" }, { "id": "concept:KSEZPRJUTHMFGZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1401-76-9", "88-29-9" ], "formula": "C18H26O", "inchi": "InChI=1S/C18H26O/c1-7-13-10-15-16(11-14(13)12(2)19)18(5,6)9-8-17(15,3)4/h10-11H,7-9H2,1-6H3", "iupacName": "1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone", "pubchem": "6930", "smiles": "CCC1=CC2=C(C=C1C(=O)C)C(CCC2(C)C)(C)C", "inchikey": "KSEZPRJUTHMFGZ-UHFFFAOYSA-N", "seeAlso": "compound:6930", "inScheme": "conceptscheme:chemische_stof", "notation": "verslde", "prefLabel": "versalide" }, { "id": "concept:KSMVNVHUTQZITP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "51207-31-9", "formula": "C12H4Cl4O", "inchi": "InChI=1S/C12H4Cl4O/c13-7-1-5-6-2-8(14)10(16)4-12(6)17-11(5)3-9(7)15/h1-4H", "iupacName": "2,3,7,8-TETRACHLORODIBENZOFURAN", "pubchem": "39929", "smiles": "C1=C2C3=CC(=C(C=C3OC2=CC(=C1Cl)Cl)Cl)Cl", "inchikey": "KSMVNVHUTQZITP-UHFFFAOYSA-N", "comment": [ "VLAR II+ bijlagen", "VLAR III (D3, diverse art) 'dioxinen en furanen'" ], "seeAlso": "compound:39929", "altLabel": [ " 2,3,7,8-tetrachloordibenzofuraan", "2,3,7,8-tetrachloordibenzofuraan (tecdf)", "2,3,7,8-tetrachloordibenzofuran" ], "closeMatch": [ "wise:CAS_51207-31-9", "concept:KSMVNVHUTQZITP-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_51207-31-9", "concept:KSMVNVHUTQZITP-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_51207-31-9", "concept:KSMVNVHUTQZITP-UHFFFAOYSA-N" ], "notation": "PCDF83", "prefLabel": "2,3,7,8-tetrachloordibenzofuraan", "semanticRelation": [ "wise:CAS_51207-31-9", "concept:KSMVNVHUTQZITP-UHFFFAOYSA-N" ] }, { "id": "concept:KSQXVLVXUFHGJQ-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "132-27-4", "6152-33-6" ], "formula": "C12H9NaO", "inchi": "InChI=1S/C12H10O.Na/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;/h1-9,13H;/q;+1/p-1", "iupacName": "sodium 2-phenylphenolate", "pubchem": "8587", "smiles": "C1=CC=C(C=C1)C2=CC=CC=C2[O-].[Na+]", "inchikey": "KSQXVLVXUFHGJQ-UHFFFAOYSA-M", "seeAlso": "compound:8587", "inScheme": "conceptscheme:chemische_stof", "notation": "NaoFyfnt", "prefLabel": "natrium-ortho-fenylfenaat" }, { "id": "concept:KTWOOEGAPBSYNW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "102-54-5", "51364-12-6", "55404-68-7" ], "formula": "C10H10Fe", "inchi": "InChI=1S/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/q2*-1;+2", "iupacName": "cyclopenta-1,3-diene; iron(+2) cation", "pubchem": "7611", "smiles": "[CH-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2]", "inchikey": "KTWOOEGAPBSYNW-UHFFFAOYSA-N", "seeAlso": "compound:7611", "inScheme": "conceptscheme:chemische_stof", "notation": "ferrcn", "prefLabel": "ferroceen" }, { "id": "concept:KUAZQDVKQLNFPE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12680-07-8", "12680-62-5", "137-26-8", "39456-80-9", "56645-31-9", "66173-72-6", "93196-73-7" ], "formula": "C6H12N2S4", "inchi": "InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3", "iupacName": "dimethylcarbamothioylsulfanyl dimethylaminomethanedithioate", "pubchem": "5455", "smiles": "CN(C)C(=S)SSC(=S)N(C)C", "inchikey": "KUAZQDVKQLNFPE-UHFFFAOYSA-N", "seeAlso": "compound:5455", "closeMatch": [ "wise:CAS_137-26-8", "concept:KUAZQDVKQLNFPE-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_137-26-8", "concept:KUAZQDVKQLNFPE-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_137-26-8", "concept:KUAZQDVKQLNFPE-UHFFFAOYSA-N" ], "notation": "thirm", "prefLabel": "thiram", "semanticRelation": [ "wise:CAS_137-26-8", "concept:KUAZQDVKQLNFPE-UHFFFAOYSA-N" ] }, { "id": "concept:KUCPUSUXIGWHFB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1011-95-6", "6381-06-2" ], "formula": "C12H10Sn", "inchi": "InChI=1S/2C6H5.Sn/c2*1-2-4-6-5-3-1;/h2*1-5H;", "iupacName": "di(phenyl)tin", "pubchem": "70535", "smiles": "C1=CC=C(C=C1)[Sn]C2=CC=CC=C2", "inchikey": "KUCPUSUXIGWHFB-UHFFFAOYSA-N", "seeAlso": "compound:70535", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "difenyltin" }, { "id": "concept:KUFFULVDNCHOFZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "105-67-9", "formula": "C8H10O", "inchi": "InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3", "iupacName": "2,4-Dimethylphenol", "pubchem": "7771", "smiles": "CC1=CC(=C(C=C1)O)C", "inchikey": "KUFFULVDNCHOFZ-UHFFFAOYSA-N", "comment": "VLAREM II bijlage 4.4.2", "seeAlso": "compound:7771", "altLabel": [ "2,4-dimethylfenol", "2,4-xylenol" ], "closeMatch": [ "wise:CAS_105-67-9", "concept:KUFFULVDNCHOFZ-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_105-67-9", "concept:KUFFULVDNCHOFZ-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_105-67-9", "concept:KUFFULVDNCHOFZ-UHFFFAOYSA-N" ], "notation": "24DC1yFol", "prefLabel": "2,4-xylenol", "semanticRelation": [ "wise:CAS_105-67-9", "concept:KUFFULVDNCHOFZ-UHFFFAOYSA-N" ] }, { "id": "concept:KUPLEGDPSCCPJI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "4181-95-7", "formula": "C40H82", "inchi": "InChI=1S/C40H82/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3", "iupacName": "TETRACONTANE", "pubchem": "20149", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC", "inchikey": "KUPLEGDPSCCPJI-UHFFFAOYSA-N", "seeAlso": "compound:20149", "inScheme": "conceptscheme:chemische_stof", "notation": "C40a", "prefLabel": "tetracontaan" }, { "id": "concept:KVBGVZZKJNLNJU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "120-18-3", "54257-18-0" ], "formula": "C10H8O3S", "inchi": "InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)", "iupacName": "naphthalene-2-sulfonic acid", "pubchem": "8420", "smiles": "C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)O", "inchikey": "KVBGVZZKJNLNJU-UHFFFAOYSA-N", "seeAlso": "compound:8420", "inScheme": "conceptscheme:chemische_stof", "notation": "2Nafsfzr", "prefLabel": "2-naftaleensulfonzuur" }, { "id": "concept:KVBKAPANDHPRDG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "124-73-2", "76199-55-8" ], "formula": "C2Br2F4", "inchi": "InChI=1S/C2Br2F4/c3-1(5,6)2(4,7)8", "iupacName": "1,2-Dibromo-1,1,2,2-tetrafluoroethane", "pubchem": "31301", "smiles": "C(C(F)(F)Br)(F)(F)Br", "inchikey": "KVBKAPANDHPRDG-UHFFFAOYSA-N", "seeAlso": "compound:31301", "inScheme": "conceptscheme:chemische_stof", "notation": "halon2402", "prefLabel": "1,2-dibroomtetrafluorethaan" }, { "id": "concept:KVFIJIWMDBAGDP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1392-50-3", "13925-00-3" ], "formula": "C6H8N2", "inchi": "InChI=1S/C6H8N2/c1-2-6-5-7-3-4-8-6/h3-5H,2H2,1H3", "iupacName": "2-ETHYLPYRAZINE", "pubchem": "26331", "smiles": "CCC1=NC=CN=C1", "inchikey": "KVFIJIWMDBAGDP-UHFFFAOYSA-N", "seeAlso": "compound:26331", "inScheme": "conceptscheme:chemische_stof", "notation": "2C2yprzne", "prefLabel": "2-ethylpyrazine" }, { "id": "concept:KVGLBTYUCJYMND-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "66767-39-3", "944-22-9" ], "formula": "C10H15OPS2", "inchi": "InChI=1S/C10H15OPS2/c1-3-11-12(13,4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3", "iupacName": "ethoxy-ethyl-phenylsulfanyl-sulfanylidenephosphorane", "pubchem": "13676", "smiles": "CCOP(=S)(CC)SC1=CC=CC=C1", "inchikey": "KVGLBTYUCJYMND-UHFFFAOYSA-N", "seeAlso": "compound:13676", "closeMatch": [ "wise:CAS_944-22-9", "concept:KVGLBTYUCJYMND-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_944-22-9", "concept:KVGLBTYUCJYMND-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_944-22-9", "concept:KVGLBTYUCJYMND-UHFFFAOYSA-N" ], "notation": "fonfs", "prefLabel": "fonofos", "semanticRelation": [ "wise:CAS_944-22-9", "concept:KVGLBTYUCJYMND-UHFFFAOYSA-N" ] }, { "id": "concept:KVMPUXDNESXNOH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "13674-84-5", "16839-32-0", "215035-31-7", "76025-08-6" ], "formula": "C9H18Cl3O4P", "inchi": "InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3", "iupacName": "tris(1-chloropropan-2-yl) phosphate", "pubchem": "26176", "smiles": "CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl", "inchikey": "KVMPUXDNESXNOH-UHFFFAOYSA-N", "seeAlso": "compound:26176", "altLabel": "tris(1-chloor-2-propyl)fosfaat", "inScheme": "conceptscheme:chemische_stof", "notation": "TClC3yPO4", "prefLabel": "tris-(2-chloorisopropyl)-fosfaat" }, { "id": "concept:KVNYFPKFSJIPBJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1300-82-9", "135-01-3", "25340-17-4" ], "formula": "C10H14", "inchi": "InChI=1S/C10H14/c1-3-9-7-5-6-8-10(9)4-2/h5-8H,3-4H2,1-2H3", "iupacName": "1,2-DIETHYLBENZENE", "pubchem": "8657", "smiles": "CCC1=CC=CC=C1CC", "inchikey": "KVNYFPKFSJIPBJ-UHFFFAOYSA-N", "seeAlso": "compound:8657", "inScheme": "conceptscheme:chemische_stof", "notation": "12DC2yBen", "prefLabel": "1,2-diethylbenzeen" }, { "id": "concept:KVQVGSDBGJXNGV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1560-88-9", "formula": "C19H40", "inchi": "InChI=1S/C19H40/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)3/h19H,4-18H2,1-3H3", "iupacName": "2-METHYLOCTADECANE", "pubchem": "15264", "smiles": "CCCCCCCCCCCCCCCCC(C)C", "inchikey": "KVQVGSDBGJXNGV-UHFFFAOYSA-N", "seeAlso": "compound:15264", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1yC18a", "prefLabel": "2-methyloctadecaan" }, { "id": "concept:KVWWIYGFBYDJQC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "24851-98-7", "2630-39-9", "29852-02-6", "80450-69-7" ], "formula": "C13H22O3", "inchi": "InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3", "iupacName": "methyl 2-(3-oxo-2-pentylcyclopentyl)acetate", "pubchem": "102861", "smiles": "CCCCCC1C(CCC1=O)CC(=O)OC", "inchikey": "KVWWIYGFBYDJQC-UHFFFAOYSA-N", "seeAlso": "compound:102861", "inScheme": "conceptscheme:chemische_stof", "notation": "C1yDHjasmnt", "prefLabel": "methyldihydrojasmonaat" }, { "id": "concept:KWGUFOITWDSNQY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "4824-78-6", "formula": "C10H12BrCl2O3PS", "inchi": "InChI=1S/C10H12BrCl2O3PS/c1-3-14-17(18,15-4-2)16-10-6-8(12)7(11)5-9(10)13/h5-6H,3-4H2,1-2H3", "iupacName": "(4-bromo-2,5-dichlorophenoxy)-diethoxy-sulfanylidenephosphorane", "pubchem": "20965", "smiles": "CCOP(=S)(OCC)OC1=CC(=C(C=C1Cl)Br)Cl", "inchikey": "KWGUFOITWDSNQY-UHFFFAOYSA-N", "seeAlso": "compound:20965", "altLabel": [ "bromofos-ethyl", "bromophos-ethyl" ], "inScheme": "conceptscheme:chemische_stof", "notation": "C2yBrfs", "prefLabel": "ethylbromofos" }, { "id": "concept:KWIXNFOTNVKIGM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "6283-25-6", "formula": "C6H5ClN2O2", "inchi": "InChI=1S/C6H5ClN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,8H2", "iupacName": "2-Chloro-5-nitroaniline", "pubchem": "22691", "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])N)Cl", "inchikey": "KWIXNFOTNVKIGM-UHFFFAOYSA-N", "seeAlso": "compound:22691", "inScheme": "conceptscheme:chemische_stof", "notation": "2Cl5NO2An", "prefLabel": "2-chloor-5-nitroaniline" }, { "id": "concept:KWKAKUADMBZCLK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "111-66-0", "68526-54-5", "68527-00-4" ], "formula": "C8H16", "inchi": "InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3", "iupacName": "oct-1-ene", "pubchem": "8125", "smiles": "CCCCCCC=C", "inchikey": "KWKAKUADMBZCLK-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2 'Olefinische koolwaterstoffen (behalve 1,3-butadieen)'", "seeAlso": "compound:8125", "inScheme": "conceptscheme:chemische_stof", "notation": "1C8e", "prefLabel": "1-octeen" }, { "id": "concept:KWKXNDCHNDYVRT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "123-01-3", "28776-38-7", "29986-57-0", "68442-69-3" ], "formula": "C18H30", "inchi": "InChI=1S/C18H30/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18/h11,13-14,16-17H,2-10,12,15H2,1H3", "iupacName": "Dodecylbenzene", "pubchem": "31237", "smiles": "CCCCCCCCCCCCC1=CC=CC=C1", "inchikey": "KWKXNDCHNDYVRT-UHFFFAOYSA-N", "seeAlso": "compound:31237", "inScheme": "conceptscheme:chemische_stof", "notation": "dodcBen", "prefLabel": "dodecylbenzeen" }, { "id": "concept:KWOLFJPFCHCOCG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "98-86-2", "formula": "C8H8O", "inchi": "InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3", "iupacName": "1-Phenylethanone", "pubchem": "7410", "smiles": "CC(=O)C1=CC=CC=C1", "inchikey": "KWOLFJPFCHCOCG-UHFFFAOYSA-N", "seeAlso": "compound:7410", "inScheme": "conceptscheme:chemische_stof", "notation": "actfnn", "prefLabel": "acetofenon" }, { "id": "concept:KWOLJWUETSQNHB-CFLUDCDHSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "564-25-0", "69935-17-7" ], "formula": "C22H29ClN2O10", "inchi": "InChI=1S/C22H24N2O8.ClH.2H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;;;/h4-7,10,14-15,17,25-27,31-32H,23H2,1-3H3;1H;2*1H2/b21-13-;;;/t7-,10+,14+,15-,17-,22-;;;/m0.../s1", "iupacName": "(2Z,4S,4aR,5S,5aR,6R,12aS)-2-(amino-hydroxymethylidene)-4-dimethylamino-5,10,11,12a-tetrahydroxy-6-methyl-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione dihydrate hydrochloride", "pubchem": "5488501", "smiles": "CC1C2C(C3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)N(C)C)O.O.O.Cl", "inchikey": "KWOLJWUETSQNHB-CFLUDCDHSA-N", "seeAlso": "compound:5488501", "inScheme": "conceptscheme:chemische_stof", "notation": "doxccne", "prefLabel": "doxycycline" }, { "id": "concept:KWTSXDURSIMDCE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "300-62-9", "formula": "C9H13N", "inchi": "InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3", "iupacName": "1-phenylpropan-2-amine", "pubchem": "3007", "smiles": "CC(CC1=CC=CC=C1)N", "inchikey": "KWTSXDURSIMDCE-UHFFFAOYSA-N", "seeAlso": "compound:3007", "inScheme": "conceptscheme:chemische_stof", "notation": "amfAe", "prefLabel": "amfetamine" }, { "id": "concept:KWWWFTBWCKTBQI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "54549-72-3", "formula": "C11H14O2", "inchi": "InChI=1S/C11H14O2/c1-8(12)9-4-6-10(7-5-9)11(2,3)13/h4-7,13H,1-3H3", "iupacName": "1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone", "pubchem": "41122", "smiles": "CC(=O)C1=CC=C(C=C1)C(C)(C)O", "inchikey": "KWWWFTBWCKTBQI-UHFFFAOYSA-N", "seeAlso": "compound:41122", "inScheme": "conceptscheme:chemische_stof", "notation": "41HOx1C1yC2y", "prefLabel": "4-(1-hydroxy-1-methylethyl)-acetofenon" }, { "id": "concept:KWYUFKZDYYNOTN-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1310-58-3", "29857-72-5", "71769-53-4" ], "formula": "HKO", "inchi": "InChI=1S/K.H2O/h;1H2/q+1;/p-1", "iupacName": "POTASSIUM HYDROXIDE", "pubchem": "14797", "smiles": "[OH-].[K+]", "inchikey": "KWYUFKZDYYNOTN-UHFFFAOYSA-M", "seeAlso": "compound:14797", "inScheme": "conceptscheme:chemische_stof", "notation": "KOH", "prefLabel": "kaliumhydroxide" }, { "id": "concept:KXDAEFPNCMNJSK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "27208-38-4", "55-21-0" ], "formula": "C7H7NO", "inchi": "InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)", "iupacName": "Benzamide", "pubchem": "2331", "smiles": "C1=CC=C(C=C1)C(=O)N", "inchikey": "KXDAEFPNCMNJSK-UHFFFAOYSA-N", "seeAlso": "compound:2331", "inScheme": "conceptscheme:chemische_stof", "notation": "benzAd", "prefLabel": "benzamide" }, { "id": "concept:KXGYBSNVFXBPNO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "7287-36-7", "formula": "C13H18ClNO", "inchi": "InChI=1S/C13H18ClNO/c1-4-9-13(2,3)12(16)15-11-7-5-10(14)6-8-11/h5-8H,4,9H2,1-3H3,(H,15,16)", "iupacName": "N-(4-Chlorophenyl)-2,2-dimethylpentanamide", "pubchem": "23715", "smiles": "CCCC(C)(C)C(=O)NC1=CC=C(C=C1)Cl", "inchikey": "KXGYBSNVFXBPNO-UHFFFAOYSA-N", "seeAlso": "compound:23715", "inScheme": "conceptscheme:chemische_stof", "notation": "monlde", "prefLabel": "monalide" }, { "id": "concept:KXKVLQRXCPHEJC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "79-20-9", "formula": "C3H6O2", "inchi": "InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3", "iupacName": "METHYL ACETATE", "pubchem": "6584", "smiles": "CC(=O)OC", "inchikey": "KXKVLQRXCPHEJC-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2", "seeAlso": "compound:6584", "inScheme": "conceptscheme:chemische_stof", "notation": "C1yactt", "prefLabel": "methylacetaat" }, { "id": "concept:KXRPCFINVWWFHQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "103735-82-6", "95465-99-9" ], "formula": "C10H23O2PS2", "inchi": "InChI=1S/C10H23O2PS2/c1-6-9(4)14-13(11,12-8-3)15-10(5)7-2/h9-10H,6-8H2,1-5H3", "iupacName": "2-(butan-2-ylsulfanyl-ethoxyphosphoryl)sulfanylbutane", "pubchem": "91752", "smiles": "CCC(C)SP(=O)(OCC)SC(C)CC", "inchikey": "KXRPCFINVWWFHQ-UHFFFAOYSA-N", "seeAlso": "compound:91752", "inScheme": "conceptscheme:chemische_stof", "notation": "cadsfs", "prefLabel": "cadusafos" }, { "id": "concept:KXUHSQYYJYAXGZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "28729-54-6", "538-93-2" ], "formula": "C10H14", "inchi": "InChI=1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3", "iupacName": "2-methylpropylbenzene", "pubchem": "10870", "smiles": "CC(C)CC1=CC=CC=C1", "inchikey": "KXUHSQYYJYAXGZ-UHFFFAOYSA-N", "seeAlso": "compound:10870", "inScheme": "conceptscheme:chemische_stof", "notation": "iC4yBen", "prefLabel": "iso-butylbenzeen" }, { "id": "concept:KXYDGGNWZUHESZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "122970-81-4", "122970-82-5", "122970-83-6", "122970-84-7", "122970-85-8", "122970-86-9", "122970-87-0", "122970-88-1", "35485-38-2", "472-41-3", "56954-97-3" ], "formula": "C18H20O2", "inchi": "InChI=1S/C18H20O2/c1-17(2)12-18(3,13-8-10-14(19)11-9-13)15-6-4-5-7-16(15)20-17/h4-11,19H,12H2,1-3H3", "iupacName": "4-(2,2,4-trimethylchroman-4-yl)phenol", "pubchem": "97788", "smiles": "CC1(CC(C2=CC=CC=C2O1)(C)C3=CC=C(C=C3)O)C", "inchikey": "KXYDGGNWZUHESZ-UHFFFAOYSA-N", "seeAlso": "compound:97788", "altLabel": "4-(3,4-dihydro-2,2,4-trimethyl-2H-1-benzopyran-4-yl)fenol", "inScheme": "conceptscheme:chemische_stof", "notation": "434DH224TC1y", "prefLabel": "4-(3,4-dihydro-2,2,4-trimethyl-2h-1-benzopyran-4-yl)fenol" }, { "id": "concept:KYGZCKSPAKDVKC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14698-29-4", "formula": "C13H11NO5", "inchi": "InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)", "iupacName": "5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid", "pubchem": "4628", "smiles": "CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O", "inchikey": "KYGZCKSPAKDVKC-UHFFFAOYSA-N", "seeAlso": "compound:4628", "inScheme": "conceptscheme:chemische_stof", "notation": "Oolnzr", "prefLabel": "oxolinezuur" }, { "id": "concept:KYWIYKKSMDLRDC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "112-12-9", "formula": "C11H22O", "inchi": "InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3", "iupacName": "Undecan-2-one", "pubchem": "8163", "smiles": "CCCCCCCCCC(=O)C", "inchikey": "KYWIYKKSMDLRDC-UHFFFAOYSA-N", "seeAlso": "compound:8163", "inScheme": "conceptscheme:chemische_stof", "notation": "2C11on", "prefLabel": "2-undecanon" }, { "id": "concept:KYYIDSXMWOZKMP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "93413-62-8", "formula": "C16H25NO2", "inchi": "InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3", "iupacName": "4-[2-dimethylamino-1-(1-hydroxycyclohexyl)ethyl]phenol", "pubchem": "125017", "smiles": "CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O", "inchikey": "KYYIDSXMWOZKMP-UHFFFAOYSA-N", "seeAlso": "compound:125017", "altLabel": "o-desmethylvenlafaxine", "inScheme": "conceptscheme:chemische_stof", "notation": "desvlfxne", "prefLabel": "desvenlafaxine" }, { "id": "concept:KZAUOCCYDRDERY-UITAMQMPSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "23135-22-0", "formula": "C7H13N3O3S", "inchi": "InChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)/b9-5-", "iupacName": "[(2-dimethylamino-1-methylsulfanyl-2-oxoethylidene)amino] N-methylcarbamate", "pubchem": "9595287", "smiles": "CNC(=O)ON=C(C(=O)N(C)C)SC", "inchikey": "KZAUOCCYDRDERY-UITAMQMPSA-N", "seeAlso": "compound:9595287", "inScheme": "conceptscheme:chemische_stof", "notation": "Oaml", "prefLabel": "oxamyl" }, { "id": "concept:KZBOXYKTSUUBTO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "619-15-8", "formula": "C7H6N2O4", "inchi": "InChI=1S/C7H6N2O4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2-4H,1H3", "iupacName": "2-Methyl-1,4-dinitrobenzene", "pubchem": "12075", "smiles": "CC1=C(C=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]", "inchikey": "KZBOXYKTSUUBTO-UHFFFAOYSA-N", "seeAlso": "compound:12075", "inScheme": "conceptscheme:chemische_stof", "notation": "25DNO2Tol", "prefLabel": "2,5-dinitrotolueen" }, { "id": "concept:KZBUYRJDOAKODT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "7782-50-5", "formula": "Cl2", "inchi": "InChI=1S/Cl2/c1-2", "iupacName": "Molecular chlorine", "pubchem": "24526", "smiles": "ClCl", "inchikey": "KZBUYRJDOAKODT-UHFFFAOYSA-N", "comment": [ "VLAR II (D5)", "VLAR II bijl. 2.5.1", "VLAR II bijl. 4.4.2 'chloorgas'", "VLAR III (D3) 'chloor, uitgedrukt als Cl2'", "VLAR III (D3) 'chloorgas'", "VLAR III (D3) 'chloorgas, uitgedrukt als Cl2'" ], "seeAlso": "compound:24526", "altLabel": "chloor", "inScheme": "conceptscheme:chemische_stof", "notation": "Cl2", "prefLabel": "dichloor" }, { "id": "concept:KZCBXHSWMMIEQU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2136-79-0", "formula": "C8H2Cl4O4", "inchi": "InChI=1S/C8H2Cl4O4/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h(H,13,14)(H,15,16)", "iupacName": "2,3,5,6-Tetrachloroterephthalic acid", "pubchem": "16493", "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)C(=O)O)Cl)Cl)C(=O)O", "inchikey": "KZCBXHSWMMIEQU-UHFFFAOYSA-N", "seeAlso": "compound:16493", "inScheme": "conceptscheme:chemische_stof", "notation": "cltl", "prefLabel": "chloorthal" }, { "id": "concept:KZJWDPNRJALLNS-VJSFXXLFSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "83-46-5", "formula": "C29H50O", "inchi": "InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1", "iupacName": "(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol", "pubchem": "222284", "smiles": "CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C", "inchikey": "KZJWDPNRJALLNS-VJSFXXLFSA-N", "seeAlso": "compound:222284", "inScheme": "conceptscheme:chemische_stof", "notation": "bsitsrl", "prefLabel": "beta-sitosterol" }, { "id": "concept:KZNRNQGTVRTDPN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "35442-53-6", "95-72-7" ], "formula": "C8H9Cl", "inchi": "InChI=1S/C8H9Cl/c1-6-3-4-7(2)8(9)5-6/h3-5H,1-2H3", "iupacName": "2-Chloro-1,4-dimethylbenzene", "pubchem": "32883", "smiles": "CC1=CC(=C(C=C1)C)Cl", "inchikey": "KZNRNQGTVRTDPN-UHFFFAOYSA-N", "seeAlso": "compound:32883", "inScheme": "conceptscheme:chemische_stof", "notation": "2Cl14C1yBen", "prefLabel": "2-chloor-1,4-dimethylbenzeen" }, { "id": "concept:KZTYYGOKRVBIMI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "127-63-9", "formula": "C12H10O2S", "inchi": "InChI=1S/C12H10O2S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H", "iupacName": "phenylsulfonylbenzene", "pubchem": "31386", "smiles": "C1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2", "inchikey": "KZTYYGOKRVBIMI-UHFFFAOYSA-N", "seeAlso": "compound:31386", "inScheme": "conceptscheme:chemische_stof", "notation": "Dfysfn", "prefLabel": "difenylsulfon" }, { "id": "concept:KZUNJOHGWZRPMI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "110123-52-9", "7440-19-9" ], "formula": "Sm", "inchi": "InChI=1S/Sm", "iupacName": "SAMARIUM", "pubchem": "23951", "smiles": "[Sm]", "inchikey": "KZUNJOHGWZRPMI-UHFFFAOYSA-N", "seeAlso": "compound:23951", "inScheme": "conceptscheme:chemische_stof", "notation": "Sm", "prefLabel": "samarium" }, { "id": "concept:KZUSAXRVIONPJU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "172155-07-6", "formula": "C10HF19O2", "inchi": "InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,8(21,22)23)5(15,16)7(19,20)6(17,18)4(14,9(24,25)26)10(27,28)29/h(H,30,31)", "iupacName": "2,2,3,4,4,5,5,6,6,7,8,8,8-tridecafluoro-3,7-bis(trifluoromethyl)octanoic acid", "pubchem": "2776093", "smiles": "C(=O)(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F)(F)F)O", "inchikey": "KZUSAXRVIONPJU-UHFFFAOYSA-N", "seeAlso": "compound:2776093", "inScheme": "conceptscheme:chemische_stof", "notation": "P37DMOA", "prefLabel": "perfluor-3-7-dimethyloctaanzuur" }, { "id": "concept:KZWPFFFDRDASOU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1320-18-9", "1928-45-6" ], "formula": "C15H20Cl2O4", "inchi": "InChI=1S/C15H20Cl2O4/c1-2-3-7-19-8-4-9-20-15(18)11-21-14-6-5-12(16)10-13(14)17/h5-6,10H,2-4,7-9,11H2,1H3", "iupacName": "3-butoxypropyl 2-(2,4-dichlorophenoxy)acetate", "pubchem": "15997", "smiles": "CCCCOCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl", "inchikey": "KZWPFFFDRDASOU-UHFFFAOYSA-N", "seeAlso": "compound:15997", "altLabel": "2,4-d propyleen glycol butyl ether ester", "inScheme": "conceptscheme:chemische_stof", "notation": "24DC3yegC4yE", "prefLabel": "2,4-D propyleen glycol butyl ether ester" }, { "id": "concept:LAAVYEUJEMRIGF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "107-40-4", "formula": "C8H16", "inchi": "InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h6H,1-5H3", "iupacName": "2,4,4-Trimethylpent-2-ene", "pubchem": "7869", "smiles": "CC(=CC(C)(C)C)C", "inchikey": "LAAVYEUJEMRIGF-UHFFFAOYSA-N", "seeAlso": "compound:7869", "inScheme": "conceptscheme:chemische_stof", "notation": "244TC1y2C5e", "prefLabel": "2,4,4-trimethyl-2-penteen" }, { "id": "concept:LABTWGUMFABVFG-ONEGZZNKSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3102-33-8", "formula": "C5H8O", "inchi": "InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/b4-3+", "iupacName": "['pent-3-en-2-one', '(E)-pent-3-en-2-one']", "pubchem": "637920", "smiles": "CC=CC(=O)C", "inchikey": "LABTWGUMFABVFG-ONEGZZNKSA-N", "seeAlso": "compound:637920", "altLabel": "(E)-3-penteen-2-on", "inScheme": "conceptscheme:chemische_stof", "notation": "E-3C5e2on", "prefLabel": "(e)-3-penteen-2-on" }, { "id": "concept:LACXVZHAJMVESG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "65510-45-4", "formula": "C12H5Cl5", "inchi": "InChI=1S/C12H5Cl5/c13-6-1-2-7(10(15)5-6)8-3-4-9(14)12(17)11(8)16/h1-5H", "iupacName": "1,2,3-trichloro-4-(2,4-dichlorophenyl)benzene", "pubchem": "47651", "smiles": "C1=CC(=C(C=C1Cl)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl", "inchikey": "LACXVZHAJMVESG-UHFFFAOYSA-N", "seeAlso": "compound:47651", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB85", "prefLabel": "2,2',3,4,4'-pentachloorbifenyl" }, { "id": "concept:LAHWLEDBADHJGA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "37680-73-2", "formula": "C12H5Cl5", "inchi": "InChI=1S/C12H5Cl5/c13-6-1-2-9(14)7(3-6)8-4-11(16)12(17)5-10(8)15/h1-5H", "iupacName": "1,2,4-trichloro-5-(2,5-dichlorophenyl)benzene", "pubchem": "37807", "smiles": "C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl", "inchikey": "LAHWLEDBADHJGA-UHFFFAOYSA-N", "seeAlso": "compound:37807", "altLabel": [ "2,2',4,5,5'-pentachloorbifenyl (pcb101)", "2,2',4,5,5'-pentachloorbifenyl", "PCB-101", "pcb 101" ], "closeMatch": [ "wise:CAS_37680-73-2", "concept:LAHWLEDBADHJGA-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_37680-73-2", "concept:LAHWLEDBADHJGA-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_37680-73-2", "concept:LAHWLEDBADHJGA-UHFFFAOYSA-N" ], "notation": "PCB101", "prefLabel": "pcb-101", "semanticRelation": [ "wise:CAS_37680-73-2", "concept:LAHWLEDBADHJGA-UHFFFAOYSA-N" ] }, { "id": "concept:LAIUFBWHERIJIH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "116502-43-3", "589-81-1" ], "formula": "C8H18", "inchi": "InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3", "iupacName": "3-Methylheptane", "pubchem": "11519", "smiles": "CCCCC(C)CC", "inchikey": "LAIUFBWHERIJIH-UHFFFAOYSA-N", "seeAlso": "compound:11519", "inScheme": "conceptscheme:chemische_stof", "notation": "3C1yC7a", "prefLabel": "3-methylheptaan" }, { "id": "concept:LAXBNTIAOJWAOP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "2051-60-7", "27323-18-8" ], "formula": "C12H9Cl", "inchi": "InChI=1S/C12H9Cl/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H", "iupacName": "1-chloro-2-phenylbenzene", "pubchem": "249266", "smiles": "C1=CC=C(C=C1)C2=CC=CC=C2Cl", "inchikey": "LAXBNTIAOJWAOP-UHFFFAOYSA-N", "seeAlso": "compound:249266", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB1", "prefLabel": "2-chloorbifenyl" }, { "id": "concept:LAZPBGZRMVRFKY-HNCPQSOCSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "14769-73-4", "16595-80-5", "24593-45-1", "39170-95-1", "74191-78-9" ], "formula": "C11H13ClN2S", "inchi": "InChI=1S/C11H12N2S.ClH/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10;/h1-5,10H,6-8H2;1H/t10-;/m1./s1", "iupacName": "(6S)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole hydrochloride", "pubchem": "27944", "smiles": "C1CSC2=NC(CN21)C3=CC=CC=C3.Cl", "inchikey": "LAZPBGZRMVRFKY-HNCPQSOCSA-N", "seeAlso": "compound:27944", "inScheme": "conceptscheme:chemische_stof", "notation": "levmsl", "prefLabel": "levamisol" }, { "id": "concept:LBCZOTMMGHGTPH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11130-43-1", "120026-27-9", "12679-74-2", "1336-60-3", "141443-66-5", "188612-22-8", "39283-49-3", "39316-46-6", "39320-65-5", "39341-03-2", "50815-48-0", "52628-05-4", "53663-54-0", "53858-66-5", "54834-97-8", "55600-46-9", "58056-95-4", "59112-84-4", "63172-50-9", "68310-57-6", "71538-51-7", "73904-96-8", "77137-66-7", "9036-19-5", "9081-83-8" ], "formula": "C18H30O3", "inchi": "InChI=1S/C18H30O3/c1-17(2,3)14-18(4,5)15-6-8-16(9-7-15)21-13-12-20-11-10-19/h6-9,19H,10-14H2,1-5H3", "iupacName": "2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanol", "pubchem": "24775", "smiles": "CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCCO", "inchikey": "LBCZOTMMGHGTPH-UHFFFAOYSA-N", "seeAlso": "compound:24775", "inScheme": "conceptscheme:chemische_stof", "notation": "C8yfOxplC2ox", "prefLabel": "octylfenoxypolyethoxyethanol" }, { "id": "concept:LBGPXIPGGRQBJW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "49866-87-7", "formula": "C17H17N2+", "inchi": "InChI=1S/C17H17N2/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15/h3-13H,1-2H3/q+1", "iupacName": "1,2-dimethyl-3,5-di(phenyl)pyrazol-1-ium", "pubchem": "39425", "smiles": "CN1C(=CC(=[N+]1C)C2=CC=CC=C2)C3=CC=CC=C3", "inchikey": "LBGPXIPGGRQBJW-UHFFFAOYSA-N", "seeAlso": "compound:39425", "inScheme": "conceptscheme:chemische_stof", "notation": "Dfzqt", "prefLabel": "difenzoquat" }, { "id": "concept:LBNXAWYDQUGHGX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1078-71-3", "formula": "C13H20", "inchi": "InChI=1S/C13H20/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,2-5,7,10H2,1H3", "iupacName": "Heptylbenzene", "pubchem": "14115", "smiles": "CCCCCCCC1=CC=CC=C1", "inchikey": "LBNXAWYDQUGHGX-UHFFFAOYSA-N", "seeAlso": "compound:14115", "inScheme": "conceptscheme:chemische_stof", "notation": "C7yBen", "prefLabel": "heptylbenzeen" }, { "id": "concept:LBWPYRZGHYVSEL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3892-00-0", "formula": "C18H38", "inchi": "InChI=1S/C18H38/c1-6-7-8-12-17(4)14-10-15-18(5)13-9-11-16(2)3/h16-18H,6-15H2,1-5H3", "iupacName": "2,6,10-TRIMETHYLPENTADECANE", "pubchem": "19775", "smiles": "CCCCCC(C)CCCC(C)CCCC(C)C", "inchikey": "LBWPYRZGHYVSEL-UHFFFAOYSA-N", "seeAlso": "compound:19775", "inScheme": "conceptscheme:chemische_stof", "notation": "2610TC1yC15", "prefLabel": "2,6,10-trimethylpentadecaan" }, { "id": "concept:LCCNCVORNKJIRZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "110616-89-2", "11111-91-4", "56-38-2", "8057-70-3" ], "formula": "C10H14NO5PS", "inchi": "InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3", "iupacName": "diethoxy-(4-nitrophenoxy)-sulfanylidenephosphorane", "pubchem": "991", "smiles": "CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]", "inchikey": "LCCNCVORNKJIRZ-UHFFFAOYSA-N", "seeAlso": "compound:991", "altLabel": "parathion-ethyl", "closeMatch": [ "wise:CAS_56-38-2", "concept:LCCNCVORNKJIRZ-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_56-38-2", "concept:LCCNCVORNKJIRZ-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_56-38-2", "concept:LCCNCVORNKJIRZ-UHFFFAOYSA-N" ], "notation": "C2yprton", "prefLabel": "ethylparathion", "semanticRelation": [ "wise:CAS_56-38-2", "concept:LCCNCVORNKJIRZ-UHFFFAOYSA-N" ] }, { "id": "concept:LCFVJGUPQDGYKZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "116161-20-7", "1675-54-3", "170962-54-6", "47424-12-4", "500008-19-5", "85101-00-4" ], "formula": "C21H24O4", "inchi": "InChI=1S/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3", "iupacName": "2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane", "pubchem": "2286", "smiles": "CC(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC4CO4", "inchikey": "LCFVJGUPQDGYKZ-UHFFFAOYSA-N", "seeAlso": "compound:2286", "altLabel": "bisfenol a diglycidylether", "inScheme": "conceptscheme:chemische_stof", "notation": "bisFolADgcdE", "prefLabel": "bisfenol A diglycidylether" }, { "id": "concept:LCGLNKUTAGEVQW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "115-10-6", "157621-61-9" ], "formula": "C2H6O", "inchi": "InChI=1S/C2H6O/c1-3-2/h1-2H3", "iupacName": "Methoxymethane", "pubchem": "8254", "smiles": "COC", "inchikey": "LCGLNKUTAGEVQW-UHFFFAOYSA-N", "comment": "VLAREM II bijlage 4.4.2", "seeAlso": "compound:8254", "altLabel": "dimethylether", "inScheme": "conceptscheme:chemische_stof", "notation": "DC1yEtr", "prefLabel": "dimethylether" }, { "id": "concept:LCGTWRLJTMHIQZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "256-96-2", "formula": "C14H11N", "inchi": "InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H", "iupacName": "11H-benzo[b][1]benzazepine", "pubchem": "9212", "smiles": "C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2", "inchikey": "LCGTWRLJTMHIQZ-UHFFFAOYSA-N", "seeAlso": "compound:9212", "altLabel": "5H-dibenz[b,f]azepine", "inScheme": "conceptscheme:chemische_stof", "notation": "5HDbenzbfazp", "prefLabel": "5h-dibenz[b,f]azepine" }, { "id": "concept:LCHYEKKJCUJAKN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "644-35-9", "formula": "C9H12O", "inchi": "InChI=1S/C9H12O/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7,10H,2,5H2,1H3", "iupacName": "2-Propylphenol", "pubchem": "12570", "smiles": "CCCC1=CC=CC=C1O", "inchikey": "LCHYEKKJCUJAKN-UHFFFAOYSA-N", "seeAlso": "compound:12570", "inScheme": "conceptscheme:chemische_stof", "notation": "2C3yFol", "prefLabel": "2-propylfenol" }, { "id": "concept:LCXMEXLGMKFLQO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "38380-08-4", "formula": "C12H4Cl6", "inchi": "InChI=1S/C12H4Cl6/c13-7-2-1-5(3-8(7)14)6-4-9(15)11(17)12(18)10(6)16/h1-4H", "iupacName": "1,2,3,4-tetrachloro-5-(3,4-dichlorophenyl)benzene", "pubchem": "38019", "smiles": "C1=CC(=C(C=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "LCXMEXLGMKFLQO-UHFFFAOYSA-N", "comment": "VLAR III (D3) 'dioxineachtige PCB's'", "seeAlso": "compound:38019", "altLabel": [ "2,3,3',4,4',5-hexachloorbifenyl", "pcb 156" ], "closeMatch": [ "wise:CAS_38380-08-4", "concept:LCXMEXLGMKFLQO-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_38380-08-4", "concept:LCXMEXLGMKFLQO-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_38380-08-4", "concept:LCXMEXLGMKFLQO-UHFFFAOYSA-N" ], "notation": "PCB156", "prefLabel": "PCB 156", "semanticRelation": [ "wise:CAS_38380-08-4", "concept:LCXMEXLGMKFLQO-UHFFFAOYSA-N" ] }, { "id": "concept:LCZUOKDVTBMCMX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "123-32-0", "formula": "C6H8N2", "inchi": "InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3", "iupacName": "2,5-Dimethylpyrazine", "pubchem": "31252", "smiles": "CC1=CN=C(C=N1)C", "inchikey": "LCZUOKDVTBMCMX-UHFFFAOYSA-N", "seeAlso": "compound:31252", "inScheme": "conceptscheme:chemische_stof", "notation": "25DC1yprzne", "prefLabel": "2,5-dimethylpyrazine" }, { "id": "concept:LDVVMCZRFWMZSG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "120528-25-8", "1321-42-2", "133-06-2", "37335-15-2" ], "formula": "C9H8Cl3NO2S", "inchi": "InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2", "iupacName": "2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione", "pubchem": "8606", "smiles": "C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl", "inchikey": "LDVVMCZRFWMZSG-UHFFFAOYSA-N", "seeAlso": "compound:8606", "closeMatch": [ "wise:CAS_133-06-2", "concept:LDVVMCZRFWMZSG-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_133-06-2", "concept:LDVVMCZRFWMZSG-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_133-06-2", "concept:LDVVMCZRFWMZSG-UHFFFAOYSA-N" ], "notation": "captn", "prefLabel": "captan", "semanticRelation": [ "wise:CAS_133-06-2", "concept:LDVVMCZRFWMZSG-UHFFFAOYSA-N" ] }, { "id": "concept:LEEANUDEDHYDTG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "7778-85-0", "formula": "C5H12O2", "inchi": "InChI=1S/C5H12O2/c1-5(7-3)4-6-2/h5H,4H2,1-3H3", "iupacName": "1,2-DIMETHOXYPROPANE", "pubchem": "24509", "smiles": "CC(COC)OC", "inchikey": "LEEANUDEDHYDTG-UHFFFAOYSA-N", "seeAlso": "compound:24509", "inScheme": "conceptscheme:chemische_stof", "notation": "12DC1oxC3a", "prefLabel": "1,2-dimethoxypropaan" }, { "id": "concept:LELOWRISYMNNSU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "191234-22-7", "341972-31-4", "74-90-8" ], "formula": "CHN", "inchi": "InChI=1S/CHN/c1-2/h1H", "iupacName": "Formonitrile", "pubchem": "768", "smiles": "C#N", "inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N", "comment": [ "VLAR II Art. 5.20.2.7. 'HCN'", "VLAR II bijl. 4.4.2 'cyaanwaterstof'" ], "seeAlso": "compound:768", "altLabel": "waterstofcyanide (HCN)", "closeMatch": [ "wise:CAS_74-90-8", "concept:LELOWRISYMNNSU-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_74-90-8", "concept:LELOWRISYMNNSU-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_74-90-8", "concept:LELOWRISYMNNSU-UHFFFAOYSA-N" ], "notation": "HCN", "prefLabel": "waterstofcyanide", "semanticRelation": [ "wise:CAS_74-90-8", "concept:LELOWRISYMNNSU-UHFFFAOYSA-N" ] }, { "id": "concept:LEOCKULGXOQRTQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "22374-57-8", "25637-99-4" ], "formula": "C12H18Br6", "inchi": "InChI=1S/C12H18Br6/c13-7-1-8(14)3-10(16)5-12(18)6-11(17)4-9(15)2-7/h7-12H,1-6H2", "iupacName": "1,3,5,7,9,11-hexabromocyclododecane", "pubchem": "33121", "smiles": "C1C(CC(CC(CC(CC(CC1Br)Br)Br)Br)Br)Br", "inchikey": "LEOCKULGXOQRTQ-UHFFFAOYSA-N", "seeAlso": "compound:33121", "altLabel": "som hbcd (technisch mengsel, niet-gespecif. broom-posities)", "inScheme": "conceptscheme:chemische_stof", "notation": "HBCD", "prefLabel": "som HBCD (technisch mengsel, niet-gespecif. broom-posities)" }, { "id": "concept:LEONUFNNVUYDNQ-OIOBTWANSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14331-97-6", "formula": "V", "inchi": "InChI=1S/V/i1-3", "iupacName": "vanadium-48", "pubchem": "161054", "smiles": "[V]", "inchikey": "LEONUFNNVUYDNQ-OIOBTWANSA-N", "seeAlso": "compound:161054", "inScheme": "conceptscheme:chemische_stof", "notation": "V48", "prefLabel": "vanadium 48" }, { "id": "concept:LEONUFNNVUYDNQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "14782-33-3", "195161-77-4", "22537-31-1", "22541-77-1", "24763-58-4", "7440-62-2" ], "formula": "V", "inchi": "InChI=1S/V", "iupacName": "Vanadium", "pubchem": "23990", "smiles": "[V]", "inchikey": "LEONUFNNVUYDNQ-UHFFFAOYSA-N", "comment": [ "VLAR II D5 'vanadium en vanadiumverbindingen, uitgedrukt als vanadium (V)' of 'vanadium'", "VLAR II bijl. 4.4.2 'vanadium en zijn verbindingen, uitgedrukt in V'", "VLAR III (D3) 'Vanadium en vanadiumverbindingen, uitgedrukt in vanadium (V)'", "VLAR III (D3) 'vanadium'", "VLAR III (D3, diverse art) 'V'" ], "seeAlso": "compound:23990", "altLabel": "Vanadium (V)", "closeMatch": [ "wise:CAS_7440-62-2", "concept:LEONUFNNVUYDNQ-UHFFFAOYSA-N" ], "definition": "vanadium en vanadiumverbindingen, uitgedrukt als vanadium (V)", "exactMatch": [ "wise:CAS_7440-62-2", "concept:LEONUFNNVUYDNQ-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_7440-62-2", "concept:LEONUFNNVUYDNQ-UHFFFAOYSA-N" ], "notation": "V", "note": "vanadium en vanadiumverbindingen, uitgedrukt als vanadium (V)", "prefLabel": "vanadium", "semanticRelation": [ "wise:CAS_7440-62-2", "concept:LEONUFNNVUYDNQ-UHFFFAOYSA-N" ] }, { "id": "concept:LEQAOMBKQFMDFZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "107-22-2", "40094-65-3", "83513-30-8", "9005-91-8" ], "formula": "C2H2O2", "inchi": "InChI=1S/C2H2O2/c3-1-2-4/h1-2H", "iupacName": "oxaldehyde", "pubchem": "7860", "smiles": "C(=O)C=O", "inchikey": "LEQAOMBKQFMDFZ-UHFFFAOYSA-N", "seeAlso": "compound:7860", "inScheme": "conceptscheme:chemische_stof", "notation": "glyoxl", "prefLabel": "glyoxaal" }, { "id": "concept:LFHISGNCFUNFFM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "76-06-2", "formula": "CCl3NO2", "inchi": "InChI=1S/CCl3NO2/c2-1(3,4)5(6)7", "iupacName": "trichloro-nitromethane", "pubchem": "6423", "smiles": "C([N+](=O)[O-])(Cl)(Cl)Cl", "inchikey": "LFHISGNCFUNFFM-UHFFFAOYSA-N", "seeAlso": "compound:6423", "inScheme": "conceptscheme:chemische_stof", "notation": "Clpcne", "prefLabel": "chloorpicrine" }, { "id": "concept:LFNLGNPSGWYGGD-IGMARMGPSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "13994-20-2", "86954-34-9" ], "formula": "Np", "inchi": "InChI=1S/Np/i1+0", "iupacName": "neptunium-237", "pubchem": "104783", "smiles": "[Np]", "inchikey": "LFNLGNPSGWYGGD-IGMARMGPSA-N", "seeAlso": "compound:104783", "inScheme": "conceptscheme:chemische_stof", "notation": "Np237", "prefLabel": "neptunium 237" }, { "id": "concept:LFNLGNPSGWYGGD-NJFSPNSNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13968-59-7", "formula": "Np", "inchi": "InChI=1S/Np/i1+2", "iupacName": "neptunium-239", "pubchem": "104958", "smiles": "[Np]", "inchikey": "LFNLGNPSGWYGGD-NJFSPNSNSA-N", "seeAlso": "compound:104958", "inScheme": "conceptscheme:chemische_stof", "notation": "Np239", "prefLabel": "neptunium 239" }, { "id": "concept:LFNLGNPSGWYGGD-OUBTZVSYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15766-25-3", "formula": "Np", "inchi": "InChI=1S/Np/i1+1", "iupacName": "neptunium-238", "pubchem": "167422", "smiles": "[Np]", "inchikey": "LFNLGNPSGWYGGD-OUBTZVSYSA-N", "seeAlso": "compound:167422", "inScheme": "conceptscheme:chemische_stof", "notation": "Np238", "prefLabel": "neptunium 238" }, { "id": "concept:LFNLGNPSGWYGGD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "22537-61-7", "22541-66-8", "7439-99-8" ], "formula": "Np", "inchi": "InChI=1S/Np", "iupacName": "NEPTUNIUM", "pubchem": "23933", "smiles": "[Np]", "inchikey": "LFNLGNPSGWYGGD-UHFFFAOYSA-N", "seeAlso": "compound:23933", "inScheme": "conceptscheme:chemische_stof", "notation": "Np", "prefLabel": "neptunium" }, { "id": "concept:LFQCEHFDDXELDD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "113837-65-3", "12002-26-5", "12547-31-8", "136959-63-2", "143478-32-4", "188853-76-1", "213778-75-7", "251638-46-7", "25498-02-6", "294858-92-7", "299177-59-6", "340701-13-5", "681-84-5" ], "formula": "C4H12O4Si", "inchi": "InChI=1S/C4H12O4Si/c1-5-9(6-2,7-3)8-4/h1-4H3", "iupacName": "Tetramethoxysilane", "pubchem": "12682", "smiles": "CO[Si](OC)(OC)OC", "inchikey": "LFQCEHFDDXELDD-UHFFFAOYSA-N", "seeAlso": "compound:12682", "inScheme": "conceptscheme:chemische_stof", "notation": "T4C1ySiO4", "prefLabel": "tetramethylsilicaat" }, { "id": "concept:LFQSCWFLJHTTHZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "121182-78-3", "64-17-5", "68475-56-9", "71076-86-3", "71329-38-9", "8000-16-6", "8024-45-1" ], "formula": "C2H6O", "inchi": "InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3", "iupacName": "ethanol", "pubchem": "702", "smiles": "CCO", "inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N", "comment": [ "VLAR II bijl. 4.4.2 'alkylalcohol'", "VLAR II Art 5.23.1.1." ], "seeAlso": "compound:702", "inScheme": "conceptscheme:chemische_stof", "notation": "C2OH", "prefLabel": "ethanol" }, { "id": "concept:LFSAPCRASZRSKS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "24965-84-2", "583-60-8" ], "formula": "C7H12O", "inchi": "InChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3", "iupacName": "2-methylcyclohexan-1-one", "pubchem": "11419", "smiles": "CC1CCCCC1=O", "inchikey": "LFSAPCRASZRSKS-UHFFFAOYSA-N", "seeAlso": "compound:11419", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "2-methylcyclohexanon" }, { "id": "concept:LFULEKSKNZEWOE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "110343-36-7", "11096-32-5", "709-98-8" ], "formula": "C9H9Cl2NO", "inchi": "InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)", "iupacName": "N-(3,4-Dichlorophenyl)propanamide", "pubchem": "4933", "smiles": "CCC(=O)NC1=CC(=C(C=C1)Cl)Cl", "inchikey": "LFULEKSKNZEWOE-UHFFFAOYSA-N", "seeAlso": "compound:4933", "closeMatch": [ "wise:CAS_709-98-8", "concept:LFULEKSKNZEWOE-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_709-98-8", "concept:LFULEKSKNZEWOE-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_709-98-8", "concept:LFULEKSKNZEWOE-UHFFFAOYSA-N" ], "notation": "propnl", "prefLabel": "propanil", "semanticRelation": [ "wise:CAS_709-98-8", "concept:LFULEKSKNZEWOE-UHFFFAOYSA-N" ] }, { "id": "concept:LFVLUOAHQIVABZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "18181-70-9", "formula": "C8H8Cl2IO3PS", "inchi": "InChI=1S/C8H8Cl2IO3PS/c1-12-15(16,13-2)14-8-4-5(9)7(11)3-6(8)10/h3-4H,1-2H3", "iupacName": "(2,5-dichloro-4-iodophenoxy)-dimethoxy-sulfanylidenephosphorane", "pubchem": "28935", "smiles": "COP(=S)(OC)OC1=CC(=C(C=C1Cl)I)Cl", "inchikey": "LFVLUOAHQIVABZ-UHFFFAOYSA-N", "seeAlso": "compound:28935", "inScheme": "conceptscheme:chemische_stof", "notation": "jodffs", "prefLabel": "jodfenfos" }, { "id": "concept:LFYXNXGVLGKVCJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "112548-27-3", "18680-50-7", "2371-42-8", "27695-81-4", "95097-54-4" ], "formula": "C11H20O", "inchi": "InChI=1S/C11H20O/c1-9(2)8-5-6-10(9,3)11(4,12)7-8/h8,12H,5-7H2,1-4H3", "iupacName": "1,6,7,7-tetramethylbicyclo[2.2.1]heptan-6-ol", "pubchem": "16913", "smiles": "CC1(C2CCC1(C(C2)(C)O)C)C", "inchikey": "LFYXNXGVLGKVCJ-UHFFFAOYSA-N", "seeAlso": "compound:16913", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1yibnol", "prefLabel": "2-methyl isoborneol" }, { "id": "concept:LFZGYTBWUHCAKF-DCNJEFSFSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "154-21-2", "7179-49-9" ], "formula": "C18H37ClN2O7S", "inchi": "InChI=1S/C18H34N2O6S.ClH.H2O/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4;;/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25);1H;1H2/t9-,10-,11+,12-,13+,14-,15-,16-,18-;;/m1../s1", "iupacName": "(2S,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide hydrate hydrochloride", "pubchem": "71476", "smiles": "CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O.O.Cl", "inchikey": "LFZGYTBWUHCAKF-DCNJEFSFSA-N", "seeAlso": "compound:71476", "inScheme": "conceptscheme:chemische_stof", "notation": "lincmcne", "prefLabel": "lincomycine" }, { "id": "concept:LGBAGUMSAPUZPU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "96507-86-7", "formula": "C30H50O4", "inchi": "InChI=1S/C30H50O4/c1-25(2)19-13-9-5-7-11-17-23-33-29(31)27-21-15-16-22-28(27)30(32)34-24-18-12-8-6-10-14-20-26(3)4/h15-16,21-22,25-26H,5-14,17-20,23-24H2,1-4H3", "iupacName": "bis(9-methyldecyl) benzene-1,2-dicarboxylate", "pubchem": "175686", "smiles": "CC(C)CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCC(C)C", "inchikey": "LGBAGUMSAPUZPU-UHFFFAOYSA-N", "seeAlso": "compound:175686", "altLabel": "di-isoundecylftalaat (mix van isomeren)", "inScheme": "conceptscheme:chemische_stof", "notation": "DiC11yFt", "prefLabel": "diisoundecylftalaat" }, { "id": "concept:LGCMKPRGGJRYGM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "526-18-1", "formula": "C13H11NO3", "inchi": "InChI=1S/C13H11NO3/c15-10-7-5-9(6-8-10)14-13(17)11-3-1-2-4-12(11)16/h1-8,15-16H,(H,14,17)", "iupacName": "2-Hydroxy-N-(4-hydroxyphenyl)benzamide", "pubchem": "4602", "smiles": "C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)O)O", "inchikey": "LGCMKPRGGJRYGM-UHFFFAOYSA-N", "seeAlso": "compound:4602", "inScheme": "conceptscheme:chemische_stof", "notation": "osmd", "prefLabel": "osalmid" }, { "id": "concept:LGDSHSYDSCRFAB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "556-61-6", "formula": "C2H3NS", "inchi": "InChI=1S/C2H3NS/c1-3-2-4/h1H3", "iupacName": "methylimino-sulfanylidenemethane", "pubchem": "11167", "smiles": "CN=C=S", "inchikey": "LGDSHSYDSCRFAB-UHFFFAOYSA-N", "seeAlso": "compound:11167", "inScheme": "conceptscheme:chemische_stof", "notation": "C1yitoCN", "prefLabel": "methylisothiocyanaat" }, { "id": "concept:LGHZJDKSVUTELU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "120068-36-2", "formula": "C12H4Cl2F6N4O2S", "inchi": "InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2", "iupacName": "5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile", "pubchem": "3078139", "smiles": "C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)(=O)C(F)(F)F)N)Cl)C(F)(F)F", "inchikey": "LGHZJDKSVUTELU-UHFFFAOYSA-N", "seeAlso": "compound:3078139", "inScheme": "conceptscheme:chemische_stof", "notation": "fipnsfn", "prefLabel": "fipronil-sulfon" }, { "id": "concept:LGIRBUBHIWTVCK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "19408-74-3", "formula": "C12H2Cl6O2", "inchi": "InChI=1S/C12H2Cl6O2/c13-3-1-5-11(9(17)7(3)15)20-12-6(19-5)2-4(14)8(16)10(12)18/h1-2H", "iupacName": "1,2,3,7,8,9-hexachlorooxanthrene", "pubchem": "29575", "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)Cl", "inchikey": "LGIRBUBHIWTVCK-UHFFFAOYSA-N", "comment": [ "VLAR II+ bijlagen", "VLAR III (D3, diverse art) 'dioxinen en furanen'" ], "seeAlso": "compound:29575", "altLabel": [ "1,2,3,7,8,9-hexachloordibenzo-p-dioxine", "1,2,3,7,8,9-hexachloordibenzo-para-dioxine", "1,2,3,7,8,9-hexachloordibenzodioxine (hxcdd)", "1,2,3,7,8,9-hexachloordibenzodioxine" ], "closeMatch": [ "wise:CAS_19408-74-3", "concept:LGIRBUBHIWTVCK-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_19408-74-3", "concept:LGIRBUBHIWTVCK-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_19408-74-3", "concept:LGIRBUBHIWTVCK-UHFFFAOYSA-N" ], "notation": "PCDD70", "prefLabel": " 1,2,3,7,8,9-hexachloordibenzodioxine", "semanticRelation": [ "wise:CAS_19408-74-3", "concept:LGIRBUBHIWTVCK-UHFFFAOYSA-N" ] }, { "id": "concept:LGMLJQFQKXPRGA-VPVMAENOSA-K", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "80529-93-7", "86050-77-3" ], "formula": "C28H54GdN5O20", "inchi": "InChI=1S/C14H23N3O10.2C7H17NO5.Gd/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;2*1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);2*4-13H,2-3H2,1H3;/q;;;+3/p-3/t;2*4-,5+,6+,7+;/m.00./s1", "iupacName": "2-[bis[2-[carboxymethyl-(2-oxido-2-oxoethyl)amino]ethyl]amino]acetate; gadolinium(+3) cation; (2R,3R,4R,5S)-6-methylaminohexane-1,2,3,4,5-pentol", "pubchem": "55466", "smiles": "CNCC(C(C(C(CO)O)O)O)O.CNCC(C(C(C(CO)O)O)O)O.C(CN(CC(=O)O)CC(=O)[O-])N(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-].[Gd+3]", "inchikey": "LGMLJQFQKXPRGA-VPVMAENOSA-K", "seeAlso": "compound:55466", "inScheme": "conceptscheme:chemische_stof", "notation": "gadpttnzr", "prefLabel": "gadopentetinezuur" }, { "id": "concept:LGPPATCNSOSOQH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "685-63-2", "formula": "C4F6", "inchi": "InChI=1S/C4F6/c5-1(3(7)8)2(6)4(9)10", "iupacName": "1,1,2,3,4,4-Hexafluorobuta-1,3-diene", "pubchem": "69636", "smiles": "C(=C(F)F)(C(=C(F)F)F)F", "inchikey": "LGPPATCNSOSOQH-UHFFFAOYSA-N", "seeAlso": "compound:69636", "inScheme": "conceptscheme:chemische_stof", "notation": "HxF13btDen", "prefLabel": "hexafluor-1,3-butadieen" }, { "id": "concept:LGQLOGILCSXPEA-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "139939-67-6", "7786-81-4" ], "formula": "NiO4S", "inchi": "InChI=1S/Ni.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2", "iupacName": "nickel(+2) cation sulfate", "pubchem": "24586", "smiles": "[O-]S(=O)(=O)[O-].[Ni+2]", "inchikey": "LGQLOGILCSXPEA-UHFFFAOYSA-L", "seeAlso": "compound:24586", "inScheme": "conceptscheme:chemische_stof", "notation": "NiSO4", "prefLabel": "nikkelsulfaat" }, { "id": "concept:LGRFSURHDFAFJT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "39363-63-8", "68411-80-3", "85-44-9" ], "formula": "C8H4O3", "inchi": "InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H", "iupacName": "2-benzofuran-1,3-dione", "pubchem": "6811", "smiles": "C1=CC=C2C(=C1)C(=O)OC2=O", "inchikey": "LGRFSURHDFAFJT-UHFFFAOYSA-N", "seeAlso": "compound:6811", "inScheme": "conceptscheme:chemische_stof", "notation": "ftaalzrahdde", "prefLabel": "ftaalzuuranhydride" }, { "id": "concept:LGUZHRODIJCVOC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "156930-32-4", "335-57-9" ], "formula": "C7F16", "inchi": "InChI=1S/C7F16/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)23", "iupacName": "1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluoroheptane", "pubchem": "9553", "smiles": "C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F", "inchikey": "LGUZHRODIJCVOC-UHFFFAOYSA-N", "seeAlso": "compound:9553", "inScheme": "conceptscheme:chemische_stof", "notation": "hexdcFC7a", "prefLabel": "hexadecafluorheptaan" }, { "id": "concept:LGXVIGDEPROXKC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "120025-75-4", "25038-48-6", "37243-65-5", "39373-50-7", "50861-72-8", "50926-92-6", "56590-95-5", "75-35-4", "9002-85-1", "9050-12-8" ], "formula": "C2H2Cl2", "inchi": "InChI=1S/C2H2Cl2/c1-2(3)4/h1H2", "iupacName": "1,1-Dichloroethene", "pubchem": "6366", "smiles": "C=C(Cl)Cl", "inchikey": "LGXVIGDEPROXKC-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2", "seeAlso": "compound:6366", "altLabel": [ "1,1-dichloorethaan", "1,1-dichlooretheen" ], "closeMatch": [ "wise:CAS_75-35-4", "concept:LGXVIGDEPROXKC-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_75-35-4", "concept:LGXVIGDEPROXKC-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_75-35-4", "concept:LGXVIGDEPROXKC-UHFFFAOYSA-N" ], "notation": "11DClC2e", "prefLabel": "1,1-dichloorethyleen", "semanticRelation": [ "wise:CAS_75-35-4", "concept:LGXVIGDEPROXKC-UHFFFAOYSA-N" ] }, { "id": "concept:LGZZJTIUEJNNKV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1825-19-0", "formula": "C7H3Cl5S", "inchi": "InChI=1S/C7H3Cl5S/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3", "iupacName": "1,2,3,4,5-pentachloro-6-methylsulfanylbenzene", "pubchem": "15766", "smiles": "CSC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl", "inchikey": "LGZZJTIUEJNNKV-UHFFFAOYSA-N", "seeAlso": "compound:15766", "inScheme": "conceptscheme:chemische_stof", "notation": "PCTA", "prefLabel": "pentachloorthioanisole" }, { "id": "concept:LHHGDZSESBACKH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "143-50-0", "formula": "C10Cl10O", "inchi": "InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20", "iupacName": "1,2,3,4,6,7,8,9,10,10-decachloropentacyclo[5.3.0.02,6.03,9.04,8]decan-5-one", "pubchem": "299", "smiles": "C1(=O)C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "LHHGDZSESBACKH-UHFFFAOYSA-N", "seeAlso": "compound:299", "altLabel": "chloordecon", "closeMatch": [ "wise:CAS_143-50-0", "concept:LHHGDZSESBACKH-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_143-50-0", "concept:LHHGDZSESBACKH-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_143-50-0", "concept:LHHGDZSESBACKH-UHFFFAOYSA-N" ], "notation": "cldcne", "prefLabel": "chloordecone", "semanticRelation": [ "wise:CAS_143-50-0", "concept:LHHGDZSESBACKH-UHFFFAOYSA-N" ] }, { "id": "concept:LHHMNJZNWUJFOC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "115-98-0", "122681-86-1", "53569-58-7" ], "formula": "C6H11Cl2O3P", "inchi": "InChI=1S/C6H11Cl2O3P/c1-2-12(9,10-5-3-7)11-6-4-8/h2H,1,3-6H2", "iupacName": "1-[bis(2-chloroethoxy)phosphoryl]ethene", "pubchem": "8296", "smiles": "C=CP(=O)(OCCCl)OCCCl", "inchikey": "LHHMNJZNWUJFOC-UHFFFAOYSA-N", "seeAlso": "compound:8296", "inScheme": "conceptscheme:chemische_stof", "notation": "bis2ClC2yetn", "prefLabel": "bis(2-chloorethyl)ethenylfosfonaat" }, { "id": "concept:LHJGJYXLEPZJPM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "77001-45-7", "95-95-4" ], "formula": "C6H3Cl3O", "inchi": "InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H", "iupacName": "2,4,5-Trichlorophenol", "pubchem": "7271", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)O", "inchikey": "LHJGJYXLEPZJPM-UHFFFAOYSA-N", "seeAlso": "compound:7271", "closeMatch": [ "wise:CAS_95-95-4", "concept:LHJGJYXLEPZJPM-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_95-95-4", "concept:LHJGJYXLEPZJPM-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_95-95-4", "concept:LHJGJYXLEPZJPM-UHFFFAOYSA-N" ], "notation": "245TClFol", "prefLabel": "2,4,5-trichloorfenol", "semanticRelation": [ "wise:CAS_95-95-4", "concept:LHJGJYXLEPZJPM-UHFFFAOYSA-N" ] }, { "id": "concept:LHRCREOYAASXPZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "53-70-3", "56-56-4" ], "formula": "C22H14", "inchi": "InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H", "iupacName": "naphtho[1,2-b]phenanthrene", "pubchem": "5889", "smiles": "C1=CC=C2C(=C1)C=CC3=CC4=C(C=CC5=CC=CC=C54)C=C32", "inchikey": "LHRCREOYAASXPZ-UHFFFAOYSA-N", "comment": [ "VLAR II bijl. 4.4.2", "VLAR II (D2)" ], "seeAlso": "compound:5889", "altLabel": [ "dibenzo(a,h)an-traceen", "dibenzo(a,h)antraceen" ], "closeMatch": [ "wise:CAS_53-70-3", "concept:LHRCREOYAASXPZ-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_53-70-3", "concept:LHRCREOYAASXPZ-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_53-70-3", "concept:LHRCREOYAASXPZ-UHFFFAOYSA-N" ], "notation": "DBahAnt", "prefLabel": "dibenzo(a,h)anthraceen", "semanticRelation": [ "wise:CAS_53-70-3", "concept:LHRCREOYAASXPZ-UHFFFAOYSA-N" ] }, { "id": "concept:LHRIICYSGQGXSX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3531-19-9", "formula": "C6H4ClN3O4", "inchi": "InChI=1S/C6H4ClN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2", "iupacName": "2-Chloro-4,6-dinitroaniline", "pubchem": "19052", "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])N)Cl)[N+](=O)[O-]", "inchikey": "LHRIICYSGQGXSX-UHFFFAOYSA-N", "seeAlso": "compound:19052", "inScheme": "conceptscheme:chemische_stof", "notation": "6Cl24DNO2An", "prefLabel": "6-chloor-2,4-dinitroaniline" }, { "id": "concept:LHTCFGRXHNJRBP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "61827-42-7", "82376-08-7" ], "formula": "C12H26O2", "inchi": "InChI=1S/C12H26O2/c1-12(2)8-6-4-3-5-7-10-14-11-9-13/h12-13H,3-11H2,1-2H3", "iupacName": "2-(8-methylnonoxy)ethanol", "pubchem": "94600", "smiles": "CC(C)CCCCCCCOCCO", "inchikey": "LHTCFGRXHNJRBP-UHFFFAOYSA-N", "seeAlso": "compound:94600", "inScheme": "conceptscheme:chemische_stof", "notation": "geetxldiC10y", "prefLabel": "geëthoxyleerde isodecylalcohol" }, { "id": "concept:LIKMAJRDDDTEIG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "153522-12-4", "33004-04-5", "592-41-6", "68526-99-8", "68783-15-3" ], "formula": "C6H12", "inchi": "InChI=1S/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3", "iupacName": "hex-1-ene", "pubchem": "11597", "smiles": "CCCCC=C", "inchikey": "LIKMAJRDDDTEIG-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2 'Olefinische koolwaterstoffen (behalve 1,3-butadieen)'", "seeAlso": "compound:11597", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "1-hexeen" }, { "id": "concept:LINPIYWFGCPVIE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "88-06-2", "formula": "C6H3Cl3O", "inchi": "InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H", "iupacName": "2,4,6-Trichlorophenol", "pubchem": "6914", "smiles": "C1=C(C=C(C(=C1Cl)O)Cl)Cl", "inchikey": "LINPIYWFGCPVIE-UHFFFAOYSA-N", "seeAlso": "compound:6914", "closeMatch": [ "wise:CAS_88-06-2", "concept:LINPIYWFGCPVIE-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_88-06-2", "concept:LINPIYWFGCPVIE-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_88-06-2", "concept:LINPIYWFGCPVIE-UHFFFAOYSA-N" ], "notation": "246TClFol", "prefLabel": "2,4,6-trichloorfenol", "semanticRelation": [ "wise:CAS_88-06-2", "concept:LINPIYWFGCPVIE-UHFFFAOYSA-N" ] }, { "id": "concept:LIPRQQHINVWJCH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "54839-24-6", "formula": "C7H14O3", "inchi": "InChI=1S/C7H14O3/c1-4-9-5-6(2)10-7(3)8/h6H,4-5H2,1-3H3", "iupacName": "1-ethoxypropan-2-yl acetate", "pubchem": "171378", "smiles": "CCOCC(C)OC(=O)C", "inchikey": "LIPRQQHINVWJCH-UHFFFAOYSA-N", "seeAlso": "compound:171378", "inScheme": "conceptscheme:chemische_stof", "notation": "PGEEA", "prefLabel": "propyleenglycolmonoethyletheracetaat" }, { "id": "concept:LIUBOLYWYDGCSJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "41902-42-5", "formula": "C13H28O", "inchi": "InChI=1S/C13H28O/c1-10(2,3)13(14,11(4,5)6)12(7,8)9/h14H,1-9H3", "iupacName": "3-tert-butyl-2,2,4,4-tetramethylpentan-3-ol", "pubchem": "142558", "smiles": "CC(C)(C)C(C(C)(C)C)(C(C)(C)C)O", "inchikey": "LIUBOLYWYDGCSJ-UHFFFAOYSA-N", "seeAlso": "compound:142558", "inScheme": "conceptscheme:chemische_stof", "notation": "TttC4yC1ol", "prefLabel": "tri-tert-butylmethanol" }, { "id": "concept:LJBNHONKIDIOPD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "89197-69-3", "formula": "C12H27O5P", "inchi": "InChI=1S/C12H27O5P/c1-4-6-9-15-18(14,16-10-7-5-2)17-11-8-12(3)13/h12-13H,4-11H2,1-3H3", "iupacName": "dibutyl 3-hydroxybutyl phosphate", "pubchem": "187696", "smiles": "CCCCOP(=O)(OCCCC)OCCC(C)O", "inchikey": "LJBNHONKIDIOPD-UHFFFAOYSA-N", "seeAlso": "compound:187696", "inScheme": "conceptscheme:chemische_stof", "notation": "DC4y3OHC4yPO", "prefLabel": "dibutyl-3-hydroxybutylfosfaat" }, { "id": "concept:LJOZMWRYMKECFF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15310-01-7", "formula": "C13H10INO", "inchi": "InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16)", "iupacName": "2-Iodo-N-phenylbenzamide", "pubchem": "27195", "smiles": "C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I", "inchikey": "LJOZMWRYMKECFF-UHFFFAOYSA-N", "seeAlso": "compound:27195", "inScheme": "conceptscheme:chemische_stof", "notation": "benodnl", "prefLabel": "benodanil" }, { "id": "concept:LJQOBQLZTUSEJA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "40186-71-8", "formula": "C12H2Cl8", "inchi": "InChI=1S/C12H2Cl8/c13-3-1-6(16)11(19)12(20)7(3)8-9(17)4(14)2-5(15)10(8)18/h1-2H", "iupacName": "1,2,3,5-tetrachloro-4-(2,3,5,6-tetrachlorophenyl)benzene", "pubchem": "38410", "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl", "inchikey": "LJQOBQLZTUSEJA-UHFFFAOYSA-N", "seeAlso": "compound:38410", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB201", "prefLabel": "2,2',3,3',4,5',6,6'-octachloorbifenyl" }, { "id": "concept:LJYOFQHKEWTQRH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2491-38-5", "formula": "C8H7BrO2", "inchi": "InChI=1S/C8H7BrO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,10H,5H2", "iupacName": "2-bromo-1-(4-hydroxyphenyl)ethanone", "pubchem": "4964", "smiles": "C1=CC(=CC=C1C(=O)CBr)O", "inchikey": "LJYOFQHKEWTQRH-UHFFFAOYSA-N", "seeAlso": "compound:4964", "inScheme": "conceptscheme:chemische_stof", "notation": "2Br14HOFyC2a", "prefLabel": "2-broom-1-(4-hydroxyfenyl)ethaan-1-on" }, { "id": "concept:LKHLFUVHHXCNJH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "38380-04-0", "formula": "C12H4Cl6", "inchi": "InChI=1S/C12H4Cl6/c13-6-1-2-7(14)12(18)11(6)5-3-9(16)10(17)4-8(5)15/h1-4H", "iupacName": "1,2,4-trichloro-5-(2,3,6-trichlorophenyl)benzene", "pubchem": "38016", "smiles": "C1=CC(=C(C(=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl", "inchikey": "LKHLFUVHHXCNJH-UHFFFAOYSA-N", "seeAlso": "compound:38016", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB149", "prefLabel": "2,2',3,4',5',6-hexachloorbifenyl" }, { "id": "concept:LKJPSUCKSLORMF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1746-81-2", "56449-36-6" ], "formula": "C9H11ClN2O2", "inchi": "InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)", "iupacName": "3-(4-Chlorophenyl)-1-methoxy-1-methylurea", "pubchem": "15629", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Cl)OC", "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N", "seeAlso": "compound:15629", "closeMatch": [ "wise:CAS_1746-81-2", "concept:LKJPSUCKSLORMF-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_1746-81-2", "concept:LKJPSUCKSLORMF-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_1746-81-2", "concept:LKJPSUCKSLORMF-UHFFFAOYSA-N" ], "notation": "Mlnrn", "prefLabel": "monolinuron", "semanticRelation": [ "wise:CAS_1746-81-2", "concept:LKJPSUCKSLORMF-UHFFFAOYSA-N" ] }, { "id": "concept:LKPLKUMXSAEKID-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "39378-26-2", "55353-34-9", "56573-57-0", "82-68-8" ], "formula": "C6Cl5NO2", "inchi": "InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9", "iupacName": "1,2,3,4,5-pentachloro-6-nitrobenzene", "pubchem": "6720", "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-]", "inchikey": "LKPLKUMXSAEKID-UHFFFAOYSA-N", "seeAlso": "compound:6720", "altLabel": "pentachloornitrobenzeen", "closeMatch": [ "wise:CAS_82-68-8", "concept:LKPLKUMXSAEKID-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_82-68-8", "concept:LKPLKUMXSAEKID-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_82-68-8", "concept:LKPLKUMXSAEKID-UHFFFAOYSA-N" ], "notation": "PeClNO2Ben", "prefLabel": "pentachloornitrobenzeen (quintozeen)", "semanticRelation": [ "wise:CAS_82-68-8", "concept:LKPLKUMXSAEKID-UHFFFAOYSA-N" ] }, { "id": "concept:LLEMOWNGBBNAJR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "192076-92-9", "39387-78-5", "61788-42-9", "90-43-7" ], "formula": "C12H10O", "inchi": "InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H", "iupacName": "2-Phenylphenol", "pubchem": "7017", "smiles": "C1=CC=C(C=C1)C2=CC=CC=C2O", "inchikey": "LLEMOWNGBBNAJR-UHFFFAOYSA-N", "seeAlso": "compound:7017", "inScheme": "conceptscheme:chemische_stof", "notation": "2FyFol", "prefLabel": "2-fenylfenol" }, { "id": "concept:LLHKCFNBLRBOGN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "108-65-6", "142300-82-1" ], "formula": "C6H12O3", "inchi": "InChI=1S/C6H12O3/c1-5(4-8-3)9-6(2)7/h5H,4H2,1-3H3", "iupacName": "1-methoxypropan-2-yl acetate", "pubchem": "7946", "smiles": "CC(COC)OC(=O)C", "inchikey": "LLHKCFNBLRBOGN-UHFFFAOYSA-N", "seeAlso": "compound:7946", "inScheme": "conceptscheme:chemische_stof", "notation": "PGMEA", "prefLabel": "propyleenglycolmonomethyletheracetaat" }, { "id": "concept:LLLFASISUZUJEQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "34622-58-7", "formula": "C12H16ClNOS", "inchi": "InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3", "iupacName": "S-[(2-chlorophenyl)methyl] diethylaminomethanethioate", "pubchem": "36867", "smiles": "CCN(CC)C(=O)SCC1=CC=CC=C1Cl", "inchikey": "LLLFASISUZUJEQ-UHFFFAOYSA-N", "seeAlso": "compound:36867", "inScheme": "conceptscheme:chemische_stof", "notation": "orbcb", "prefLabel": "orbencarb" }, { "id": "concept:LLMLGZUZTFMXSA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "133-49-3", "formula": "C6HCl5S", "inchi": "InChI=1S/C6HCl5S/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H", "iupacName": "2,3,4,5,6-pentachlorobenzenethiol", "pubchem": "8620", "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)S", "inchikey": "LLMLGZUZTFMXSA-UHFFFAOYSA-N", "seeAlso": "compound:8620", "inScheme": "conceptscheme:chemische_stof", "notation": "PeClBentol", "prefLabel": "pentachloorbenzeenthiol" }, { "id": "concept:LLWADFLAOKUBDR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "94-81-5", "formula": "C11H13ClO3", "inchi": "InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)", "iupacName": "4-(4-Chloro-2-methylphenoxy)butanoic acid", "pubchem": "7207", "smiles": "CC1=C(C=CC(=C1)Cl)OCCCC(=O)O", "inchikey": "LLWADFLAOKUBDR-UHFFFAOYSA-N", "seeAlso": "compound:7207", "altLabel": [ "4-(4-chloor-2-methylfenoxy)boterzuur", "4-(4-chloro-2-methylfenoxy)boterzuur (mcpb)" ], "closeMatch": [ "wise:CAS_94-81-5", "concept:LLWADFLAOKUBDR-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_94-81-5", "concept:LLWADFLAOKUBDR-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_94-81-5", "concept:LLWADFLAOKUBDR-UHFFFAOYSA-N" ], "notation": "MCPB", "prefLabel": "2-methyl-4-chloorfenoxyboterzuur", "semanticRelation": [ "wise:CAS_94-81-5", "concept:LLWADFLAOKUBDR-UHFFFAOYSA-N" ] }, { "id": "concept:LLYXJBROWQDVMI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "121-86-8", "formula": "C7H6ClNO2", "inchi": "InChI=1S/C7H6ClNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3", "iupacName": "2-Chloro-1-methyl-4-nitrobenzene", "pubchem": "8491", "smiles": "CC1=C(C=C(C=C1)[N+](=O)[O-])Cl", "inchikey": "LLYXJBROWQDVMI-UHFFFAOYSA-N", "seeAlso": "compound:8491", "closeMatch": [ "wise:CAS_121-86-8", "concept:LLYXJBROWQDVMI-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_121-86-8", "concept:LLYXJBROWQDVMI-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_121-86-8", "concept:LLYXJBROWQDVMI-UHFFFAOYSA-N" ], "notation": "2Cl4NO2Tol", "prefLabel": "2-chloor-4-nitrotolueen", "semanticRelation": [ "wise:CAS_121-86-8", "concept:LLYXJBROWQDVMI-UHFFFAOYSA-N" ] }, { "id": "concept:LLYYNOVSVPBRGV-NFQTWZMKSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "101312-92-9", "formula": "C31H52N2O5S", "inchi": "InChI=1S/C31H52N2O5S/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37)/t19?,20-,22+,24?,25-,26-,29+,30-,31-/m0/s1", "iupacName": "[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[(2-amino-3-methylbutanoyl)amino]-2-methylpropan-2-yl]sulfanylacetate", "pubchem": "443605", "smiles": "CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N)C", "inchikey": "LLYYNOVSVPBRGV-NFQTWZMKSA-N", "seeAlso": "compound:443605", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "valnemuline" }, { "id": "concept:LMCOQDVJBWVNNI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "98-57-7", "formula": "C7H7ClO2S", "inchi": "InChI=1S/C7H7ClO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3", "iupacName": "1-chloro-4-methylsulfonylbenzene", "pubchem": "7395", "smiles": "CS(=O)(=O)C1=CC=C(C=C1)Cl", "inchikey": "LMCOQDVJBWVNNI-UHFFFAOYSA-N", "seeAlso": "compound:7395", "inScheme": "conceptscheme:chemische_stof", "notation": "1Cl4C1ysfnBe", "prefLabel": "1-chloor-4-(methylsulfonyl)benzeen" }, { "id": "concept:LMKQNTMFZLAJDV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "30125-63-4", "formula": "C7H12ClN5", "inchi": "InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)", "iupacName": "N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine", "pubchem": "108201", "smiles": "CC(C)(C)NC1=NC(=NC(=N1)N)Cl", "inchikey": "LMKQNTMFZLAJDV-UHFFFAOYSA-N", "seeAlso": "compound:108201", "closeMatch": [ "wise:CAS_30125-63-4", "concept:LMKQNTMFZLAJDV-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_30125-63-4", "concept:LMKQNTMFZLAJDV-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_30125-63-4", "concept:LMKQNTMFZLAJDV-UHFFFAOYSA-N" ], "notation": "desC2ytC4yaz", "prefLabel": "desethylterbutylazine", "semanticRelation": [ "wise:CAS_30125-63-4", "concept:LMKQNTMFZLAJDV-UHFFFAOYSA-N" ] }, { "id": "concept:LMNZTLDVJIUSHT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "5104-30-3", "732-11-6" ], "formula": "C11H12NO4PS2", "inchi": "InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3", "iupacName": "2-(dimethoxyphosphinothioylsulfanylmethyl)isoindole-1,3-dione", "pubchem": "12901", "smiles": "COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O", "inchikey": "LMNZTLDVJIUSHT-UHFFFAOYSA-N", "seeAlso": "compound:12901", "inScheme": "conceptscheme:chemische_stof", "notation": "fosmt", "prefLabel": "fosmet" }, { "id": "concept:LMQJBFRGXHMNOX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "38380-01-7", "formula": "C12H5Cl5", "inchi": "InChI=1S/C12H5Cl5/c13-6-1-2-7(9(14)3-6)8-4-11(16)12(17)5-10(8)15/h1-5H", "iupacName": "1,2,4-trichloro-5-(2,4-dichlorophenyl)benzene", "pubchem": "38013", "smiles": "C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl", "inchikey": "LMQJBFRGXHMNOX-UHFFFAOYSA-N", "seeAlso": "compound:38013", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB99", "prefLabel": "2,2',4,4',5-pentachloorbifenyl" }, { "id": "concept:LMVPQMGRYSRMIW-KRWDZBQOSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "161326-34-7", "formula": "C17H17N3OS", "inchi": "InChI=1S/C17H17N3OS/c1-17(13-9-5-3-6-10-13)15(21)20(16(18-17)22-2)19-14-11-7-4-8-12-14/h3-12,19H,1-2H3/t17-/m0/s1", "iupacName": "(5S)-5-methyl-2-methylsulfanyl-5-phenyl-3-(phenylamino)imidazol-4-one", "pubchem": "10403199", "smiles": "CC1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3", "inchikey": "LMVPQMGRYSRMIW-KRWDZBQOSA-N", "seeAlso": "compound:10403199", "inScheme": "conceptscheme:chemische_stof", "notation": "fenmdn", "prefLabel": "fenamidon" }, { "id": "concept:LMXFTMYMHGYJEI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "42822-86-6", "formula": "C10H20O2", "inchi": "InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3", "iupacName": "2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol", "pubchem": "556998", "smiles": "CC1CCC(C(C1)O)C(C)(C)O", "inchikey": "LMXFTMYMHGYJEI-UHFFFAOYSA-N", "seeAlso": "compound:556998", "inScheme": "conceptscheme:chemische_stof", "notation": "p-ment38Dol", "prefLabel": "p-menthaan-3,8-diol" }, { "id": "concept:LMYRWZFENFIFIT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "70-55-3", "formula": "C7H9NO2S", "inchi": "InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)", "iupacName": "4-Methylbenzenesulfonamide", "pubchem": "6269", "smiles": 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"concept:LNEPOXFFQSENCJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "52-86-8", "formula": "C21H23ClFNO2", "inchi": "InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2", "iupacName": "4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one", "pubchem": "3559", "smiles": "C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F", "inchikey": "LNEPOXFFQSENCJ-UHFFFAOYSA-N", "seeAlso": "compound:3559", "inScheme": "conceptscheme:chemische_stof", "notation": "halprdl", "prefLabel": "haloperidol" }, { "id": "concept:LNJNFVJKDJYTEU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "87130-20-9", "formula": "C14H21NO4", "inchi": "InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16)", "iupacName": "propan-2-yl 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"dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13104-21-7", "formula": "C10H10BrCl2O4P", "inchi": "InChI=1S/C10H10BrCl2O4P/c1-15-18(14,16-2)17-10(6-11)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3/b10-6+", "iupacName": "[(E)-2-bromo-1-(2,4-dichlorophenyl)ethenyl] dimethyl phosphate", "pubchem": "6107844", "smiles": "COP(=O)(OC)OC(=CBr)C1=C(C=C(C=C1)Cl)Cl", "inchikey": "LOOAGTDYKNUDBZ-UXBLZVDNSA-N", "seeAlso": "compound:6107844", "inScheme": "conceptscheme:chemische_stof", "notation": "BrfvfsC1y", "prefLabel": "broomfenvinfos-methyl" }, { "id": "concept:LOQQVLXUKHKNIA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "79277-67-1", "formula": "C11H11N5O6S2", "inchi": "InChI=1S/C11H11N5O6S2/c1-5-12-9(15-11(13-5)22-2)14-10(19)16-24(20,21)6-3-4-23-7(6)8(17)18/h3-4H,1-2H3,(H,17,18)(H2,12,13,14,15,16,19)", "iupacName": "3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid", "pubchem": "91729", "smiles": "CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(SC=C2)C(=O)O", "inchikey": "LOQQVLXUKHKNIA-UHFFFAOYSA-N", "seeAlso": "compound:91729", "inScheme": "conceptscheme:chemische_stof", "notation": "thifsfrn", "prefLabel": "thifensulfuron" }, { "id": "concept:LPDSNGAFAJYVKH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1331-47-1", "formula": "C12H10Cl2N2", "inchi": "InChI=1S/C12H10Cl2N2/c13-11-9(5-6-10(16)12(11)14)7-1-3-8(15)4-2-7/h1-6H,15-16H2", "iupacName": "4-(4-aminophenyl)-2,3-dichloroaniline", "pubchem": "3033870", "smiles": "C1=CC(=CC=C1C2=C(C(=C(C=C2)N)Cl)Cl)N", "inchikey": "LPDSNGAFAJYVKH-UHFFFAOYSA-N", "seeAlso": "compound:3033870", "inScheme": "conceptscheme:chemische_stof", "notation": "DClbzdne", "prefLabel": "dichloorbenzidine" }, { "id": "concept:LPLLVINFLBSFRP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "28521-94-0", "5650-44-2" ], "formula": "C10H13NO", "inchi": "InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3", "iupacName": "2-methylamino-1-phenylpropan-1-one", "pubchem": "1576", "smiles": "CC(C(=O)C1=CC=CC=C1)NC", "inchikey": "LPLLVINFLBSFRP-UHFFFAOYSA-N", "seeAlso": "compound:1576", "inScheme": "conceptscheme:chemische_stof", "notation": "metcinn", "prefLabel": "methcathinon" }, { "id": "concept:LPXPTNMVRIOKMN-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "32863-15-3", "56227-20-4", "7632-00-0", "82497-43-6", "82998-40-1" ], "formula": "NNaO2", "inchi": "InChI=1S/HNO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1", "iupacName": "SODIUM NITRITE", "pubchem": "24269", "smiles": "N(=O)[O-].[Na+]", "inchikey": "LPXPTNMVRIOKMN-UHFFFAOYSA-M", "seeAlso": "compound:24269", "inScheme": "conceptscheme:chemische_stof", "notation": "NNaO2", "prefLabel": "natriumnitriet" }, { "id": "concept:LQDARGUHUSPFNL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "112281-77-3", "formula": "C13H11Cl2F4N3O", "inchi": "InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2", "iupacName": "1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1,2,4-triazole", "pubchem": "80277", "smiles": "C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F", "inchikey": "LQDARGUHUSPFNL-UHFFFAOYSA-N", "seeAlso": "compound:80277", "inScheme": "conceptscheme:chemische_stof", "notation": "T4cnzl", "prefLabel": "tetraconazool" }, { "id": "concept:LQERIDTXQFOHKA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "629-92-5", "formula": "C19H40", "inchi": "InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3", "iupacName": "NONADECANE", "pubchem": "12401", "smiles": "CCCCCCCCCCCCCCCCCCC", "inchikey": "LQERIDTXQFOHKA-UHFFFAOYSA-N", "seeAlso": "compound:12401", "inScheme": "conceptscheme:chemische_stof", "notation": "C19a", "prefLabel": "nonadecaan" }, { "id": "concept:LQKWPGAPADIOSS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "18699-48-4", "formula": "C16H22O4", "inchi": "InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-5-7-14(8-6-13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3", "iupacName": "bis(2-methylpropyl) benzene-1,4-dicarboxylate", "pubchem": "29218", "smiles": "CC(C)COC(=O)C1=CC=C(C=C1)C(=O)OCC(C)C", "inchikey": "LQKWPGAPADIOSS-UHFFFAOYSA-N", "seeAlso": "compound:29218", "inScheme": "conceptscheme:chemische_stof", "notation": "terfzDiC4yEs", "prefLabel": "tereftaalzuur diisobutylester" }, { "id": "concept:LQNUZADURLCDLV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "26969-40-4", "98-95-3" ], "formula": "C6H5NO2", "inchi": "InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H", "iupacName": "['Nitrobenzene', 'N-oxido-N-phenylhydroxylamine', 'N,N-dihydroxyaniline']", "pubchem": "7416", "smiles": "C1=CC=C(C=C1)[N+](=O)[O-]", "inchikey": "LQNUZADURLCDLV-UHFFFAOYSA-N", "seeAlso": "compound:7416", "closeMatch": [ "wise:CAS_98-95-3", "concept:LQNUZADURLCDLV-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_98-95-3", "concept:LQNUZADURLCDLV-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_98-95-3", "concept:LQNUZADURLCDLV-UHFFFAOYSA-N" ], "notation": "NO2Ben", "prefLabel": "nitrobenzeen", "semanticRelation": [ "wise:CAS_98-95-3", "concept:LQNUZADURLCDLV-UHFFFAOYSA-N" ] }, { "id": "concept:LQOLIRLGBULYKD-JKIFEVAISA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "50763-55-8", "61-72-3", "8056-79-9" ], "formula": "C19H18ClN3O5S", "inchi": "InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1", "iupacName": "(2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid", "pubchem": "6098", "smiles": "CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O", "inchikey": "LQOLIRLGBULYKD-JKIFEVAISA-N", "seeAlso": "compound:6098", "inScheme": "conceptscheme:chemische_stof", "notation": "cloxclne", "prefLabel": "cloxacilline" }, { "id": "concept:LQZZUXJYWNFBMV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "112-53-8", "1322-35-6", "68551-07-5", "68855-55-0", "8014-32-2", "8032-08-4", "8032-09-5", "8032-10-8" ], "formula": "C12H26O", "inchi": "InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3", "iupacName": "dodecan-1-ol", "pubchem": "8193", "smiles": "CCCCCCCCCCCCO", "inchikey": "LQZZUXJYWNFBMV-UHFFFAOYSA-N", "seeAlso": "compound:8193", "inScheme": "conceptscheme:chemische_stof", "notation": "1C12ol", "prefLabel": "1-dodecanol" }, { "id": "concept:LRBQNJMCXXYXIU-PPKXGCFTSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "5424-20-4", "formula": "C76H52O46", "inchi": "InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76+/m1/s1", "iupacName": "[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate", "pubchem": "16129778", "smiles": "C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OCC3C(C(C(C(O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O", "inchikey": "LRBQNJMCXXYXIU-PPKXGCFTSA-N", "seeAlso": "compound:16129778", "inScheme": "conceptscheme:chemische_stof", "notation": "tannne", "prefLabel": "tannine" }, { "id": "concept:LRHPLDYGYMQRHN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "107569-51-7", "14254-05-8", "220713-25-7", "35296-72-1", "42031-19-6", "71-36-3" ], "formula": "C4H10O", "inchi": "InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3", "iupacName": "Butan-1-ol", "pubchem": "263", "smiles": "CCCCO", "inchikey": "LRHPLDYGYMQRHN-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2 'alkylalcohol'", "seeAlso": "compound:263", "altLabel": "n-butanol", "inScheme": "conceptscheme:chemische_stof", "notation": "C4ol", "prefLabel": "butanol" }, { "id": "concept:LRNJHZNPJSPMGK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "13067-93-1", "34460-46-3", "62421-61-8", "62421-62-9", "62421-63-0" ], "formula": "C15H14NO2PS", "inchi": "InChI=1S/C15H14NO2PS/c1-2-17-19(20,15-6-4-3-5-7-15)18-14-10-8-13(12-16)9-11-14/h3-11H,2H2,1H3", "iupacName": "4-(ethoxy-phenylphosphinothioyl)oxybenzonitrile", "pubchem": "25669", "smiles": "CCOP(=S)(C1=CC=CC=C1)OC2=CC=C(C=C2)C#N", "inchikey": "LRNJHZNPJSPMGK-UHFFFAOYSA-N", "seeAlso": "compound:25669", "inScheme": "conceptscheme:chemische_stof", "notation": "cyanffs", "prefLabel": "cyanofenfos" }, { "id": "concept:LRTFPLFDLJYEKT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "99-88-7", "formula": "C9H13N", "inchi": "InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3", "iupacName": "4-propan-2-ylaniline", "pubchem": "7464", "smiles": "CC(C)C1=CC=C(C=C1)N", "inchikey": "LRTFPLFDLJYEKT-UHFFFAOYSA-N", "seeAlso": "compound:7464", "altLabel": "4-isopropylaniline (Cumidine)", "inScheme": "conceptscheme:chemische_stof", "notation": "4iC3yAn", "prefLabel": "4-isopropylaniline (cumidine)" }, { "id": "concept:LRUDIIUSNGCQKF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "136-85-6", "49636-02-4" ], "formula": "C7H7N3", "inchi": "InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)", "iupacName": "5-methyl-2H-benzotriazole", "pubchem": "8705", "smiles": "CC1=CC2=NNN=C2C=C1", "inchikey": "LRUDIIUSNGCQKF-UHFFFAOYSA-N", "seeAlso": "compound:8705", "inScheme": "conceptscheme:chemische_stof", "notation": "5C1y1Hbztazl", "prefLabel": "5-methyl-1H-benzotriazool" }, { "id": "concept:LRUUNMYPIBZBQH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "20354-26-1", "formula": "C9H6Cl2N2O3", "inchi": "InChI=1S/C9H6Cl2N2O3/c1-12-8(14)13(16-9(12)15)5-2-3-6(10)7(11)4-5/h2-4H,1H3", "iupacName": "2-(3,4-Dichlorophenyl)-4-methyl-1,2,4-oxadiazolidine-3,5-dione", "pubchem": "4690", "smiles": "CN1C(=O)N(OC1=O)C2=CC(=C(C=C2)Cl)Cl", "inchikey": "LRUUNMYPIBZBQH-UHFFFAOYSA-N", "seeAlso": "compound:4690", "inScheme": "conceptscheme:chemische_stof", "notation": "metzl", "prefLabel": "methazol" }, { "id": "concept:LRWHHSXTGZSMSN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "297-78-9", "formula": "C9H4Cl8O", "inchi": "InChI=1S/C9H4Cl8O/c10-3-4(11)8(15)2-1(5(12)18-6(2)13)7(3,14)9(8,16)17/h1-2,5-6H", "iupacName": "1,3,5,7,8,9,10,10-octachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene", "pubchem": "9271", "smiles": "C12C(C(OC1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "LRWHHSXTGZSMSN-UHFFFAOYSA-N", "seeAlso": "compound:9271", "closeMatch": [ "wise:CAS_297-78-9", "concept:LRWHHSXTGZSMSN-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_297-78-9", "concept:LRWHHSXTGZSMSN-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_297-78-9", "concept:LRWHHSXTGZSMSN-UHFFFAOYSA-N" ], "notation": "teldn", "prefLabel": "telodrin", "semanticRelation": [ "wise:CAS_297-78-9", "concept:LRWHHSXTGZSMSN-UHFFFAOYSA-N" ] }, { "id": "concept:LSBDFXRDZJMBSC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "103-81-1", "4463-20-1" ], "formula": "C8H9NO", "inchi": "InChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)", "iupacName": "2-Phenylacetamide", "pubchem": "7680", "smiles": "C1=CC=C(C=C1)CC(=O)N", "inchikey": "LSBDFXRDZJMBSC-UHFFFAOYSA-N", "seeAlso": "compound:7680", "inScheme": "conceptscheme:chemische_stof", "notation": "2FyacAd", "prefLabel": "2-fenylacetamide" }, { "id": "concept:LSDPWZHWYPCBBB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "17719-48-1", "63933-47-1", "74-93-1" ], "formula": "CH4S", "inchi": "InChI=1S/CH4S/c1-2/h2H,1H3", "iupacName": "METHANETHIOL", "pubchem": "878", "smiles": "CS", "inchikey": "LSDPWZHWYPCBBB-UHFFFAOYSA-N", "seeAlso": "compound:878", "inScheme": "conceptscheme:chemische_stof", "notation": "C1atol", "prefLabel": "methaanthiol" }, { "id": "concept:LSHROXHEILXKHM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "4067-16-7", "778592-37-3" ], "formula": "C10H28N6", "inchi": "InChI=1S/C10H28N6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h13-16H,1-12H2", "iupacName": "N,N'-bis[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine", "pubchem": "19990", "smiles": "C(CNCCNCCNCCNCCN)N", "inchikey": "LSHROXHEILXKHM-UHFFFAOYSA-N", "seeAlso": "compound:19990", "inScheme": "conceptscheme:chemische_stof", "notation": "PeC2yHxAe", "prefLabel": "pentaethyleenhexamine" }, { "id": "concept:LSKGFBJLYWXIOF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "36643-28-4", "formula": "C12H27Sn+", "inchi": "InChI=1S/3C4H9.Sn/c3*1-3-4-2;/h3*1,3-4H2,2H3;/q;;;+1", "iupacName": "tributylstannanylium", "pubchem": "37499", "smiles": "CCCC[Sn+](CCCC)CCCC", "inchikey": "LSKGFBJLYWXIOF-UHFFFAOYSA-N", "seeAlso": "compound:37499", "altLabel": "tributyltin (kation)", "closeMatch": [ "wise:CAS_36643-28-4", "concept:LSKGFBJLYWXIOF-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_36643-28-4", "concept:LSKGFBJLYWXIOF-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_36643-28-4", "concept:LSKGFBJLYWXIOF-UHFFFAOYSA-N" ], "notation": "TC4ySn", "prefLabel": "tributyltin", "semanticRelation": [ "wise:CAS_36643-28-4", "concept:LSKGFBJLYWXIOF-UHFFFAOYSA-N" ] }, { "id": "concept:LSNNMFCWUKXFEE-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14265-45-3", "formula": "O3S-2", "inchi": "InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-2", "iupacName": "sulfite", "pubchem": "1099", "smiles": "[O-]S(=O)[O-]", "inchikey": "LSNNMFCWUKXFEE-UHFFFAOYSA-L", "seeAlso": "compound:1099", "inScheme": "conceptscheme:chemische_stof", "notation": "SO3-2", "prefLabel": "sulfiet" }, { "id": "concept:LTCDLGUFORGHGY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "34084-50-9", "formula": "C16H14FN3O", "inchi": "InChI=1S/C16H14FN3O/c1-20-14-7-6-10(18)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)17/h2-8H,9,18H2,1H3", "iupacName": "7-amino-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one", "pubchem": "92294", "smiles": "CN1C(=O)CN=C(C2=C1C=CC(=C2)N)C3=CC=CC=C3F", "inchikey": "LTCDLGUFORGHGY-UHFFFAOYSA-N", "seeAlso": "compound:92294", "inScheme": "conceptscheme:chemische_stof", "notation": "7Aofntzpm", "prefLabel": "7-aminoflunitrazepam" }, { "id": "concept:LTEQMZWBSYACLV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1077-16-3", "1320-01-0", "74296-34-7" ], "formula": "C12H18", "inchi": "InChI=1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3", "iupacName": "Hexylbenzene", "pubchem": "14109", "smiles": "CCCCCCC1=CC=CC=C1", "inchikey": "LTEQMZWBSYACLV-UHFFFAOYSA-N", "seeAlso": "compound:14109", "inScheme": "conceptscheme:chemische_stof", "notation": "C6yBen", "prefLabel": "hexylbenzeen" }, { "id": "concept:LTMQZVLXCLQPCT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "475-03-6", "formula": "C13H18", "inchi": "InChI=1S/C13H18/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h6-7,9H,4-5,8H2,1-3H3", "iupacName": "4,4,7-trimethyl-2,3-dihydro-1H-naphthalene", "pubchem": "68057", "smiles": "CC1=CC2=C(C=C1)C(CCC2)(C)C", "inchikey": "LTMQZVLXCLQPCT-UHFFFAOYSA-N", "seeAlso": "compound:68057", "inScheme": "conceptscheme:chemische_stof", "notation": "1234T4H116TC", "prefLabel": "1,2,3,4-tetrahydro-1,1,6-trimethylnafthaleen" }, { "id": "concept:LTPSRQRIPCVMKQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "88-44-8", "formula": "C7H9NO3S", "inchi": "InChI=1S/C7H9NO3S/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)", "iupacName": "2-Amino-5-methylbenzenesulfonic acid", "pubchem": "6934", "smiles": "CC1=CC(=C(C=C1)N)S(=O)(=O)O", "inchikey": "LTPSRQRIPCVMKQ-UHFFFAOYSA-N", "seeAlso": "compound:6934", "inScheme": "conceptscheme:chemische_stof", "notation": "2Ao5C1yBensf", "prefLabel": "2-amino-5-methylbenzeensulfonzuur" }, { "id": "concept:LTQSAUHRSCMPLD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12643-22-0", "947-33-1", "950-10-7" ], "formula": "C8H16NO3PS2", "inchi": "InChI=1S/C8H16NO3PS2/c1-4-11-13(10,12-5-2)9-8-14-6-7(3)15-8/h7H,4-6H2,1-3H3", "iupacName": "N-diethoxyphosphoryl-4-methyl-1,3-dithiolan-2-imine", "pubchem": "13707", "smiles": "CCOP(=O)(N=C1SCC(S1)C)OCC", "inchikey": "LTQSAUHRSCMPLD-UHFFFAOYSA-N", "seeAlso": "compound:13707", "inScheme": "conceptscheme:chemische_stof", "notation": "meffln", "prefLabel": "mefosfolan" }, { "id": "concept:LTUNNEGNEKBSEH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "94125-34-5", "formula": "C15H16F3N5O4S", "inchi": "InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24)", "iupacName": "3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea", "pubchem": "91751", "smiles": "CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F", "inchikey": "LTUNNEGNEKBSEH-UHFFFAOYSA-N", "seeAlso": "compound:91751", "inScheme": "conceptscheme:chemische_stof", "notation": "prosfrn", "prefLabel": "prosulfuron" }, { "id": "concept:LUBCGHUOCJOIJA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "134237-32-4", "354-14-3" ], "formula": "C2HCl4F", "inchi": "InChI=1S/C2HCl4F/c3-1(4)2(5,6)7/h1H", "iupacName": "1,1,2,2-Tetrachloro-1-fluoroethane", "pubchem": "61105", "smiles": "C(C(F)(Cl)Cl)(Cl)Cl", "inchikey": "LUBCGHUOCJOIJA-UHFFFAOYSA-N", "seeAlso": "compound:61105", "inScheme": "conceptscheme:chemische_stof", "notation": "HCFK121", "prefLabel": "1,1,2,2-tetrachloor-1-fluorethaan" }, { "id": "concept:LULLIKNODDLMDQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "22541-54-4", "formula": "As+3", "inchi": "InChI=1S/As/q+3", "iupacName": "arsenic(+3) cation", "pubchem": "104734", "smiles": "[As+3]", "inchikey": "LULLIKNODDLMDQ-UHFFFAOYSA-N", "seeAlso": "compound:104734", "inScheme": "conceptscheme:chemische_stof", "notation": "AsIII", "prefLabel": "arseen (driewaardig)" }, { "id": "concept:LUQMWGMGWJEGAT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "124793-11-9", "31972-43-7" ], "formula": "C13H22NO4PS", "inchi": "InChI=1S/C13H22NO4PS/c1-6-17-19(15,14-10(2)3)18-12-7-8-13(20(5)16)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)", "iupacName": "N-[ethoxy-(3-methyl-4-methylsulfinylphenoxy)phosphoryl]propan-2-amine", "pubchem": "36027", "smiles": "CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)S(=O)C)C", "inchikey": "LUQMWGMGWJEGAT-UHFFFAOYSA-N", "seeAlso": "compound:36027", "inScheme": "conceptscheme:chemische_stof", "notation": "fenamfSO", "prefLabel": "fenamifos-sulfoxide" }, { "id": "concept:LUZDYPLAQQGJEA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "93-04-9", "formula": "C11H10O", "inchi": "InChI=1S/C11H10O/c1-12-11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3", "iupacName": "2-Methoxynaphthalene", "pubchem": "7119", "smiles": "COC1=CC2=CC=CC=C2C=C1", "inchikey": "LUZDYPLAQQGJEA-UHFFFAOYSA-N", "seeAlso": "compound:7119", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1oxNaf", "prefLabel": "2-methoxynaftaleen" }, { "id": "concept:LVDGGZAZAYHXEY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "72629-94-8", "formula": "C13HF25O2", "inchi": "InChI=1S/C13HF25O2/c14-2(15,1(39)40)3(16,17)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)38/h(H,39,40)", "iupacName": "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluorotridecanoic acid", "pubchem": "3018355", "smiles": "C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O", "inchikey": "LVDGGZAZAYHXEY-UHFFFAOYSA-N", "seeAlso": "compound:3018355", "altLabel": [ "perfluor-n-tridecaanzuur (pftrda)", "perfluortridecaanzuur" ], "inScheme": "conceptscheme:chemische_stof", "notation": [ "PFTDA", "PFTrDA" ], "prefLabel": "perfluortridecaanzuur (pftrda)" }, { "id": "concept:LVDKZNITIUWNER-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "133248-96-1", "52-51-7" ], "formula": "C3H6BrNO4", "inchi": "InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2", "iupacName": "2-Bromo-2-nitropropane-1,3-diol", "pubchem": "2450", "smiles": "C(C(CO)([N+](=O)[O-])Br)O", "inchikey": "LVDKZNITIUWNER-UHFFFAOYSA-N", "seeAlso": "compound:2450", "inScheme": "conceptscheme:chemische_stof", "notation": "bronpl", "prefLabel": "bronopol" }, { "id": "concept:LVGUHATVVHIJET-CMDGGOBGSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "18402-88-5", "3152-68-9" ], "formula": "C11H12O", "inchi": "InChI=1S/C11H12O/c1-2-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+", "iupacName": "['(E)-1-phenylpent-1-en-3-one', '1-Phenylpent-1-en-3-one']", "pubchem": "5354490", "smiles": "CCC(=O)C=CC1=CC=CC=C1", "inchikey": "LVGUHATVVHIJET-CMDGGOBGSA-N", "seeAlso": "compound:5354490", "inScheme": "conceptscheme:chemische_stof", "notation": "1Fy1C5e3on", "prefLabel": "1-fenyl-1-penteen-3-on" }, { "id": "concept:LVNYJXIBJFXIRZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "31972-44-8", "formula": "C13H22NO5PS", "inchi": "InChI=1S/C13H22NO5PS/c1-6-18-20(15,14-10(2)3)19-12-7-8-13(11(4)9-12)21(5,16)17/h7-10H,6H2,1-5H3,(H,14,15)", "iupacName": "N-[ethoxy-(3-methyl-4-methylsulfonylphenoxy)phosphoryl]propan-2-amine", "pubchem": "36028", "smiles": "CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)S(=O)(=O)C)C", "inchikey": "LVNYJXIBJFXIRZ-UHFFFAOYSA-N", "seeAlso": "compound:36028", "inScheme": "conceptscheme:chemische_stof", "notation": "fenamfsfn", "prefLabel": "fenamifos-sulfon" }, { "id": "concept:LVQDKIWDGQRHTE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "66215-27-8", "formula": "C6H10N6", "inchi": "InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)", "iupacName": "N2-cyclopropyl-1,3,5-triazine-2,4,6-triamine", "pubchem": "47866", "smiles": "C1CC1NC2=NC(=NC(=N2)N)N", "inchikey": "LVQDKIWDGQRHTE-UHFFFAOYSA-N", "seeAlso": "compound:47866", "inScheme": "conceptscheme:chemische_stof", "notation": "cyrmzne", "prefLabel": "cyromazine" }, { "id": "concept:LVYBAQIVPKCOEE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "70648-26-9", "formula": "C12H2Cl6O", "inchi": "InChI=1S/C12H2Cl6O/c13-4-1-3-6(2-5(4)14)19-12-7(3)8(15)9(16)10(17)11(12)18/h1-2H", "iupacName": "1,2,3,4,7,8-HEXACHLORODIBENZOFURAN", "pubchem": "51130", "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=C2C(=C(C(=C3Cl)Cl)Cl)Cl", "inchikey": "LVYBAQIVPKCOEE-UHFFFAOYSA-N", "comment": [ "VLAR II+ bijlagen", "VLAR III (D3, diverse art) 'dioxinen en furanen'" ], "seeAlso": "compound:51130", "altLabel": [ " 1,2,3,4,7,8-hexachloordibenzofuraan", "1,2,3,4,7,8-hexachloordibenzofuraan (hxcdf)", "1,2,3,4,7,8-hexachloordibenzofuran" ], "closeMatch": [ "wise:CAS_70648-26-9", "concept:LVYBAQIVPKCOEE-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_70648-26-9", "concept:LVYBAQIVPKCOEE-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_70648-26-9", "concept:LVYBAQIVPKCOEE-UHFFFAOYSA-N" ], "notation": "PCDF118", "prefLabel": "1,2,3,4,7,8-hexachloordibenzofuraan", "semanticRelation": [ "wise:CAS_70648-26-9", "concept:LVYBAQIVPKCOEE-UHFFFAOYSA-N" ] }, { "id": "concept:LWHQXUODFPPQTL-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "335-95-5", "formula": "C8F15NaO2", "inchi": "InChI=1S/C8HF15O2.Na/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23;/h(H,24,25);/q;+1/p-1", "iupacName": "sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate", "pubchem": "67637", "smiles": "C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-].[Na+]", "inchikey": "LWHQXUODFPPQTL-UHFFFAOYSA-M", "seeAlso": "compound:67637", "inScheme": "conceptscheme:chemische_stof", "notation": "PFOA_Na", "prefLabel": "perfluoroctaanzuur, natriumzout" }, { "id": "concept:LWLJUMBEZJHXHV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2227-17-0", "formula": "C10Cl10", "inchi": "InChI=1S/C10Cl10/c11-1-2(12)6(16)9(19,5(1)15)10(20)7(17)3(13)4(14)8(10)18", "iupacName": "1,2,3,4,5-pentachloro-5-(1,2,3,4,5-pentachloro-1-cyclopenta-2,4-dienyl)cyclopenta-1,3-diene", "pubchem": "16686", "smiles": "C1(=C(C(C(=C1Cl)Cl)(C2(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "LWLJUMBEZJHXHV-UHFFFAOYSA-N", "seeAlso": "compound:16686", "inScheme": "conceptscheme:chemische_stof", "notation": "DenCl", "prefLabel": "dienochloor" }, { "id": "concept:LXCFILQKKLGQFO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "99-76-3", "formula": "C8H8O3", "inchi": "InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3", "iupacName": "Methyl 4-hydroxybenzoate", "pubchem": "7456", "smiles": "COC(=O)C1=CC=C(C=C1)O", "inchikey": "LXCFILQKKLGQFO-UHFFFAOYSA-N", "seeAlso": "compound:7456", "inScheme": "conceptscheme:chemische_stof", "notation": "C1y4HOxbzat", "prefLabel": "methyl-4-hydroxybenzoaat" }, { "id": "concept:LXCLPHJRGDTDDB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "654-36-4", "formula": "C6H3Cl4N", "inchi": "InChI=1S/C6H3Cl4N/c7-2-1-3(8)6(11)5(10)4(2)9/h1H,11H2", "iupacName": "2,3,4,6-Tetrachloroaniline", "pubchem": "3013925", "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)N)Cl", "inchikey": "LXCLPHJRGDTDDB-UHFFFAOYSA-N", "seeAlso": "compound:3013925", "inScheme": "conceptscheme:chemische_stof", "notation": "2346T4ClAn", "prefLabel": "2,3,4,6-tetrachlooraniline" }, { "id": "concept:LXMQMMSGERCRSU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "31251-03-3", "formula": "C22H16F3N3", "inchi": "InChI=1S/C22H16F3N3/c23-22(24,25)20-13-7-12-19(14-20)21(28-16-26-15-27-28,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-16H", "iupacName": "1-[di(phenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole", "pubchem": "91600", "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC(=CC=C3)C(F)(F)F)N4C=NC=N4", "inchikey": "LXMQMMSGERCRSU-UHFFFAOYSA-N", "seeAlso": "compound:91600", "inScheme": "conceptscheme:chemische_stof", "notation": "Fltmzl", "prefLabel": "fluotrimazol" }, { "id": "concept:LXOFYPKXCSULTL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "126-86-3", "166737-17-3", "171023-04-4", "37211-43-1", "61879-19-4", "8043-35-4" ], "formula": "C14H26O2", "inchi": "InChI=1S/C14H26O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4/h11-12,15-16H,9-10H2,1-6H3", "iupacName": "2,4,7,9-Tetramethyldec-5-yne-4,7-diol", "pubchem": "31362", "smiles": "CC(C)CC(C)(C#CC(C)(CC(C)C)O)O", "inchikey": "LXOFYPKXCSULTL-UHFFFAOYSA-N", "seeAlso": "compound:31362", "inScheme": "conceptscheme:chemische_stof", "notation": "2479T4C1y5dc", "prefLabel": "2,4,7,9-tetramethyl-5-decyn-4,7-diol" }, { "id": "concept:LXQOQPGNCGEELI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "97-02-9", "formula": "C6H5N3O4", "inchi": "InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2", "iupacName": "2,4-Dinitroaniline", "pubchem": "7321", "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N", "inchikey": "LXQOQPGNCGEELI-UHFFFAOYSA-N", "seeAlso": "compound:7321", "inScheme": "conceptscheme:chemische_stof", "notation": "24DNO2An", "prefLabel": "2,4-dinitroaniline" }, { "id": "concept:LXQXZNRPTYVCNG-BJUDXGSMSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13981-54-9", "formula": "Am", "inchi": "InChI=1S/Am/i1-1", "iupacName": "americium-242", "pubchem": "166958", "smiles": "[Am]", "inchikey": "LXQXZNRPTYVCNG-BJUDXGSMSA-N", "seeAlso": "compound:166958", "inScheme": "conceptscheme:chemische_stof", "notation": "Am242", "prefLabel": "americium 242" }, { "id": "concept:LXQXZNRPTYVCNG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "22541-46-4", "7440-35-9" ], "formula": "Am", "inchi": "InChI=1S/Am", "iupacName": "AMERICIUM", "pubchem": "23966", "smiles": "[Am]", "inchikey": "LXQXZNRPTYVCNG-UHFFFAOYSA-N", "seeAlso": "compound:23966", "inScheme": "conceptscheme:chemische_stof", "notation": "Am", "prefLabel": "americium" }, { "id": "concept:LXQXZNRPTYVCNG-YPZZEJLDSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "14596-10-2", "86954-36-1" ], "formula": "Am", "inchi": "InChI=1S/Am/i1-2", "iupacName": "americium-241", "pubchem": "104726", "smiles": "[Am]", "inchikey": "LXQXZNRPTYVCNG-YPZZEJLDSA-N", "seeAlso": "compound:104726", "inScheme": "conceptscheme:chemische_stof", "notation": "Am241", "prefLabel": "americium 241" }, { "id": "concept:LYAGTVMJGHTIDH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "66492-77-1", "693-21-0" ], "formula": "C4H8N2O7", "inchi": "InChI=1S/C4H8N2O7/c7-5(8)12-3-1-11-2-4-13-6(9)10/h1-4H2", "iupacName": "2-(2-nitrooxyethoxy)ethyl nitrate", "pubchem": "61198", "smiles": "C(CO[N+](=O)[O-])OCCO[N+](=O)[O-]", "inchikey": "LYAGTVMJGHTIDH-UHFFFAOYSA-N", "seeAlso": "compound:61198", "inScheme": "conceptscheme:chemische_stof", "notation": "DC2yegcDNO3", "prefLabel": "diethyleenglycoldinitraat" }, { "id": "concept:LYCAIKOWRPUZTN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "107-21-1", "2219-51-4", "25322-68-3", "37221-95-7", "37225-26-6", "71767-64-1" ], "formula": "C2H6O2", "inchi": "InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2", "iupacName": "Ethane-1,2-diol", "pubchem": "174", "smiles": "C(CO)O", "inchikey": "LYCAIKOWRPUZTN-UHFFFAOYSA-N", "comment": "VLAREM II bijlage 4.4.2", "seeAlso": "compound:174", "altLabel": [ "ethyleenglycol ", "ethyleenglycol", "glycol (monoethyleenglycol)" ], "inScheme": "conceptscheme:chemische_stof", "notation": "glycl", "prefLabel": "polyethyleenglycol" }, { "id": "concept:LYRFLYHAGKPMFH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "124-26-5", "37189-35-8" ], "formula": "C18H37NO", "inchi": "InChI=1S/C18H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H2,19,20)", "iupacName": "Octadecanamide", "pubchem": "31292", "smiles": "CCCCCCCCCCCCCCCCCC(=O)N", "inchikey": "LYRFLYHAGKPMFH-UHFFFAOYSA-N", "seeAlso": "compound:31292", "inScheme": "conceptscheme:chemische_stof", "notation": "C18aAd", "prefLabel": "octadecanamide" }, { "id": "concept:LZDKZFUFMNSQCJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "629-14-1", "formula": "C6H14O2", "inchi": "InChI=1S/C6H14O2/c1-3-7-5-6-8-4-2/h3-6H2,1-2H3", "iupacName": "1,2-Diethoxyethane", "pubchem": "12375", "smiles": "CCOCCOCC", "inchikey": "LZDKZFUFMNSQCJ-UHFFFAOYSA-N", "seeAlso": "compound:12375", "inScheme": "conceptscheme:chemische_stof", "notation": "12DC2oxC2a", "prefLabel": "1,2-diethoxyethaan (diethylglycol)" }, { "id": "concept:LZIPBJBQQPZLOR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "6315-52-2", "formula": "C16H18O6S2", "inchi": "InChI=1S/C16H18O6S2/c1-13-3-7-15(8-4-13)23(17,18)21-11-12-22-24(19,20)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3", "iupacName": "2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate", "pubchem": "228289", "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OCCOS(=O)(=O)C2=CC=C(C=C2)C", "inchikey": "LZIPBJBQQPZLOR-UHFFFAOYSA-N", "seeAlso": "compound:228289", "inScheme": "conceptscheme:chemische_stof", "notation": "DpTolsfnC2ye", "prefLabel": "di-p-tolueensulfonaat-ethyleenglycol" }, { "id": "concept:LZZYPRNAOMGNLH-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "104302-76-3", "108779-80-2", "12294-25-6", "57-09-0", "6899-10-1", "69217-35-2", "79631-76-8" ], "formula": "C19H42BrN", "inchi": "InChI=1S/C19H42N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H/q+1;/p-1", "iupacName": "hexadecyl-trimethylazanium bromide", "pubchem": "5974", "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]", "inchikey": "LZZYPRNAOMGNLH-UHFFFAOYSA-M", "seeAlso": "compound:5974", "altLabel": "cetyltrimethylammoniumbromide", "inScheme": "conceptscheme:chemische_stof", "notation": "CTAB", "prefLabel": "hexadecyltrimethylammonium" }, { "id": "concept:MAHPNPYYQAIOJN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "120162-55-2", "formula": "C13H16N10O5S", "inchi": "InChI=1S/C13H16N10O5S/c1-22-11(7(6-14-22)10-18-21-23(2)19-10)29(25,26)20-13(24)17-12-15-8(27-3)5-9(16-12)28-4/h5-6H,1-4H3,(H2,15,16,17,20,24)", "iupacName": "3-(4,6-dimethoxypyrimidin-2-yl)-1-[2-methyl-4-(2-methyltetrazol-5-yl)pyrazol-3-yl]sulfonylurea", "pubchem": "86355", "smiles": "CN1C(=C(C=N1)C2=NN(N=N2)C)S(=O)(=O)NC(=O)NC3=NC(=CC(=N3)OC)OC", "inchikey": "MAHPNPYYQAIOJN-UHFFFAOYSA-N", "seeAlso": "compound:86355", "inScheme": "conceptscheme:chemische_stof", "notation": "azsfrn", "prefLabel": "azimsulfuron" }, { "id": "concept:MBEBPYJMHLBHDJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "10375-96-9", "formula": "C14H22", "inchi": "InChI=1S/C14H22/c1-9(2)13-7-12(6)14(10(3)4)8-11(13)5/h7-10H,1-6H3", "iupacName": "1,4-dimethyl-2,5-di(propan-2-yl)benzene", "pubchem": "25211", "smiles": "CC1=CC(=C(C=C1C(C)C)C)C(C)C", "inchikey": "MBEBPYJMHLBHDJ-UHFFFAOYSA-N", "seeAlso": "compound:25211", "inScheme": "conceptscheme:chemische_stof", "notation": "14DC1y25DiC3", "prefLabel": "1,4-dimethyl-2,5-diisopropylbenzeen" }, { "id": "concept:MBGGFXOXUIDRJD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "122-94-1", "formula": "C10H14O2", "inchi": "InChI=1S/C10H14O2/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7,11H,2-3,8H2,1H3", "iupacName": "4-Butoxyphenol", "pubchem": "31233", "smiles": "CCCCOC1=CC=C(C=C1)O", "inchikey": "MBGGFXOXUIDRJD-UHFFFAOYSA-N", "seeAlso": "compound:31233", "inScheme": "conceptscheme:chemische_stof", "notation": "4C4oxFol", "prefLabel": "4-butoxyfenol" }, { "id": "concept:MBGYSHXGENGTBP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "4337-65-9", "formula": "C14H26O4", "inchi": "InChI=1S/C14H26O4/c1-3-5-8-12(4-2)11-18-14(17)10-7-6-9-13(15)16/h12H,3-11H2,1-2H3,(H,15,16)", "iupacName": "6-(2-ethylhexoxy)-6-oxohexanoic acid", "pubchem": "20342", "smiles": "CCCCC(CC)COC(=O)CCCCC(=O)O", "inchikey": "MBGYSHXGENGTBP-UHFFFAOYSA-N", "seeAlso": "compound:20342", "inScheme": "conceptscheme:chemische_stof", "notation": "M2C2yC6yC6aD", "prefLabel": "mono-(2-ethylhexyl)-hexaandioaat" }, { "id": "concept:MBIPADCEHSKJDQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "17334-55-3", "formula": "C15H24", "inchi": "InChI=1S/C15H24/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h7,10,12-13H,5-6,8-9H2,1-4H3", "iupacName": "1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene", "pubchem": "28481", "smiles": "CC1CCC=C2C1(C3C(C3(C)C)CC2)C", "inchikey": "MBIPADCEHSKJDQ-UHFFFAOYSA-N", "seeAlso": "compound:28481", "inScheme": "conceptscheme:chemische_stof", "notation": "calrn", "prefLabel": "calareen" }, { "id": "concept:MBMBGCFOFBJSGT-KUBAVDMBSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "25377-50-8", "6217-54-5" ], "formula": "C22H32O2", "inchi": "InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-", "iupacName": "(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid", "pubchem": "445580", "smiles": "CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O", "inchikey": "MBMBGCFOFBJSGT-KUBAVDMBSA-N", "seeAlso": "compound:445580", "inScheme": "conceptscheme:chemische_stof", "notation": "cC22aHxzr", "prefLabel": "cis-4,7,10,13,16,19-docosahexaeenzuur" }, { "id": "concept:MCAHWIHFGHIESP-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14124-67-5", "formula": "O3Se-2", "inchi": "InChI=1S/H2O3Se/c1-4(2)3/h(H2,1,2,3)/p-2", "iupacName": "selenite", "pubchem": "1090", "smiles": "[O-][Se](=O)[O-]", "inchikey": "MCAHWIHFGHIESP-UHFFFAOYSA-L", "seeAlso": "compound:1090", "inScheme": "conceptscheme:chemische_stof", "notation": "SeO3", "prefLabel": "seleniet" }, { "id": "concept:MCCACAIVAXEFAL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "22832-87-7", "75319-48-1" ], "formula": "C18H15Cl4N3O4", "inchi": "InChI=1S/C18H14Cl4N2O.HNO3/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22;2-1(3)4/h1-8,11,18H,9-10H2;(H,2,3,4)", "iupacName": "1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole; nitric acid", "pubchem": "68553", "smiles": "C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl.[N+](=O)(O)[O-]", "inchikey": "MCCACAIVAXEFAL-UHFFFAOYSA-N", "seeAlso": "compound:68553", "inScheme": "conceptscheme:chemische_stof", "notation": "micnzNO3", "prefLabel": "miconazolnitraat" }, { "id": "concept:MCJGNVYPOGVAJF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "123574-67-4", "148-24-3", "24804-14-6" ], "formula": "C9H7NO", "inchi": "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H", "iupacName": "quinolin-8-ol", "pubchem": "1923", "smiles": "C1=CC2=C(C(=C1)O)N=CC=C2", "inchikey": "MCJGNVYPOGVAJF-UHFFFAOYSA-N", "seeAlso": "compound:1923", "inScheme": "conceptscheme:chemische_stof", "notation": "8chinlnl", "prefLabel": "8-chinolinol" }, { "id": "concept:MCOQHIWZJUDQIC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "101-27-9", "formula": "C11H9Cl2NO2", "inchi": "InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)", "iupacName": "4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate", "pubchem": "7551", "smiles": "C1=CC(=CC(=C1)Cl)NC(=O)OCC#CCCl", "inchikey": "MCOQHIWZJUDQIC-UHFFFAOYSA-N", "seeAlso": "compound:7551", "inScheme": "conceptscheme:chemische_stof", "notation": "barbn", "prefLabel": "barban" }, { "id": "concept:MCWXGJITAZMZEV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11003-53-5", "11096-20-1", "56833-73-9", "60-51-5", "79956-18-6" ], "formula": "C5H12NO3PS2", "inchi": "InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)", "iupacName": "2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide", "pubchem": "3082", "smiles": "CNC(=O)CSP(=S)(OC)OC", "inchikey": "MCWXGJITAZMZEV-UHFFFAOYSA-N", "seeAlso": "compound:3082", "closeMatch": [ "wise:CAS_60-51-5", "concept:MCWXGJITAZMZEV-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_60-51-5", "concept:MCWXGJITAZMZEV-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_60-51-5", "concept:MCWXGJITAZMZEV-UHFFFAOYSA-N" ], "notation": "Dmtat", "prefLabel": "dimethoaat", "semanticRelation": [ "wise:CAS_60-51-5", "concept:MCWXGJITAZMZEV-UHFFFAOYSA-N" ] }, { "id": "concept:MDNWOSOZYLHTCG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1322-43-6", "8017-86-5", "97-23-4" ], "formula": "C13H10Cl2O2", "inchi": "InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2", "iupacName": "4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol", "pubchem": "3037", "smiles": "C1=CC(=C(C=C1Cl)CC2=C(C=CC(=C2)Cl)O)O", "inchikey": "MDNWOSOZYLHTCG-UHFFFAOYSA-N", "seeAlso": "compound:3037", "inScheme": "conceptscheme:chemische_stof", "notation": "DClfn", "prefLabel": "dichloorfeen" }, { "id": "concept:MDQKYGOECVSPIW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "28343-61-5", "formula": "C8HCl3N2O", "inchi": "InChI=1S/C8HCl3N2O/c9-5-3(1-12)6(10)7(11)8(14)4(5)2-13/h14H", "iupacName": "2,4,5-trichloro-6-hydroxybenzene-1,3-dicarbonitrile", "pubchem": "34217", "smiles": "C(#N)C1=C(C(=C(C(=C1Cl)C#N)Cl)Cl)O", "inchikey": "MDQKYGOECVSPIW-UHFFFAOYSA-N", "seeAlso": "compound:34217", "altLabel": "4-hydroxy-2,5,6-trichloroisophthalonitrile", "inScheme": "conceptscheme:chemische_stof", "notation": "HTI", "prefLabel": "4-hydroxy-2,5,6-trichloorisoftalonitril" }, { "id": "concept:MEBQXILRKZHVCX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "950-37-8", "formula": "C6H11N2O4PS3", "inchi": "InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3", "iupacName": "3-(dimethoxyphosphinothioylsulfanylmethyl)-5-methoxy-1,3,4-thiadiazol-2-one", "pubchem": "13709", "smiles": "COC1=NN(C(=O)S1)CSP(=S)(OC)OC", "inchikey": "MEBQXILRKZHVCX-UHFFFAOYSA-N", "seeAlso": "compound:13709", "altLabel": "methidathion", "closeMatch": [ "wise:CAS_950-37-8", "concept:MEBQXILRKZHVCX-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_950-37-8", "concept:MEBQXILRKZHVCX-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_950-37-8", "concept:MEBQXILRKZHVCX-UHFFFAOYSA-N" ], "notation": "metdton", "prefLabel": "methidation", "semanticRelation": [ "wise:CAS_950-37-8", "concept:MEBQXILRKZHVCX-UHFFFAOYSA-N" ] }, { "id": "concept:MECHNRXZTMCUDQ-VLOQVYPSSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "50-14-6", "formula": "C28H44O", "inchi": "InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13+/t20-,22+,25-,26+,27-,28+/m0/s1", "iupacName": "['(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol', '(1S)-3-[2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol']", "pubchem": "6536972", "smiles": "CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C", "inchikey": "MECHNRXZTMCUDQ-VLOQVYPSSA-N", "seeAlso": "compound:6536972", "inScheme": "conceptscheme:chemische_stof", "notation": "ergccfrl", "prefLabel": "ergocalciferol" }, { "id": "concept:MEFOUWRMVYJCQC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "122931-48-0", "formula": "C14H17N5O7S2", "inchi": "InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)", "iupacName": "3-(4,6-dimethoxypyrimidin-2-yl)-1-(3-ethylsulfonylpyridin-2-yl)sulfonylurea", "pubchem": "91779", "smiles": "CCS(=O)(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC", "inchikey": "MEFOUWRMVYJCQC-UHFFFAOYSA-N", "seeAlso": "compound:91779", "inScheme": "conceptscheme:chemische_stof", "notation": "rimsfrn", "prefLabel": "rimsulfuron" }, { "id": "concept:MEFQWPUMEMWTJP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "69377-81-7", "formula": "C7H5Cl2FN2O3", "inchi": "InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14)", "iupacName": "2-(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxyacetic acid", "pubchem": "50465", "smiles": "C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F", "inchikey": "MEFQWPUMEMWTJP-UHFFFAOYSA-N", "seeAlso": "compound:50465", "closeMatch": [ "wise:CAS_69377-81-7", "concept:MEFQWPUMEMWTJP-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_69377-81-7", "concept:MEFQWPUMEMWTJP-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_69377-81-7", "concept:MEFQWPUMEMWTJP-UHFFFAOYSA-N" ], "notation": "flurOxpr", "prefLabel": "fluroxypyr", "semanticRelation": [ "wise:CAS_69377-81-7", "concept:MEFQWPUMEMWTJP-UHFFFAOYSA-N" ] }, { "id": "concept:METKIMKYRPQLGS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "29122-68-7", "60966-51-0" ], "formula": "C14H22N2O3", "inchi": "InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)", "iupacName": "2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide", "pubchem": "2249", "smiles": "CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O", "inchikey": "METKIMKYRPQLGS-UHFFFAOYSA-N", "seeAlso": "compound:2249", "closeMatch": [ "wise:CAS_29122-68-7", "concept:METKIMKYRPQLGS-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_29122-68-7", "concept:METKIMKYRPQLGS-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_29122-68-7", "concept:METKIMKYRPQLGS-UHFFFAOYSA-N" ], "notation": "atnll", "prefLabel": "atenolol", "semanticRelation": [ "wise:CAS_29122-68-7", "concept:METKIMKYRPQLGS-UHFFFAOYSA-N" ] }, { "id": "concept:MEXUFEQDCXZEON-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11104-73-7", "353-59-3" ], "formula": "CBrClF2", "inchi": "InChI=1S/CBrClF2/c2-1(3,4)5", "iupacName": "bromo-chloro-difluoromethane", "pubchem": "9625", "smiles": "C(F)(F)(Cl)Br", "inchikey": "MEXUFEQDCXZEON-UHFFFAOYSA-N", "seeAlso": "compound:9625", "inScheme": "conceptscheme:chemische_stof", "notation": "halon1211", "prefLabel": "broomchloordifluormethaan" }, { "id": "concept:MFESCIUQSIBMSM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "109-70-6", "formula": "C3H6BrCl", "inchi": "InChI=1S/C3H6BrCl/c4-2-1-3-5/h1-3H2", "iupacName": "1-Bromo-3-chloropropane", "pubchem": "8006", "smiles": "C(CCl)CBr", "inchikey": "MFESCIUQSIBMSM-UHFFFAOYSA-N", "seeAlso": "compound:8006", "inScheme": "conceptscheme:chemische_stof", "notation": "1Br3ClC3a", "prefLabel": "1-broom-3-chloorpropaan" }, { "id": "concept:MFOUDYKPLGXPGO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1918-16-7", "63704-81-4" ], "formula": "C11H14ClNO", "inchi": "InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3", "iupacName": "2-chloro-N-phenyl-N-propan-2-ylacetamide", "pubchem": "4931", "smiles": "CC(C)N(C1=CC=CC=C1)C(=O)CCl", "inchikey": "MFOUDYKPLGXPGO-UHFFFAOYSA-N", "seeAlso": "compound:4931", "altLabel": "propachlor", "closeMatch": [ "wise:CAS_1918-16-7", "concept:MFOUDYKPLGXPGO-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_1918-16-7", "concept:MFOUDYKPLGXPGO-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_1918-16-7", "concept:MFOUDYKPLGXPGO-UHFFFAOYSA-N" ], "notation": "propCl", "prefLabel": "propachloor", "semanticRelation": [ "wise:CAS_1918-16-7", "concept:MFOUDYKPLGXPGO-UHFFFAOYSA-N" ] }, { "id": "concept:MFSWTRQUCLNFOM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "114180-25-5", "69806-40-2", "86510-80-7" ], "formula": "C16H13ClF3NO4", "inchi": "InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3", "iupacName": "methyl 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate", "pubchem": "50896", "smiles": "CC(C(=O)OC)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl", "inchikey": "MFSWTRQUCLNFOM-UHFFFAOYSA-N", "seeAlso": "compound:50896", "inScheme": "conceptscheme:chemische_stof", "notation": "halOxfC1y", "prefLabel": "haloxyfop-methyl" }, { "id": "concept:MFXAFJHONPALGF-UHFFFAOYSA-J", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "151-41-7", "22397-58-6" ], "formula": "C12H26O8S2Zn-2", "inchi": "InChI=1S/C12H26.2H2O4S.Zn/c1-3-5-7-9-11-12-10-8-6-4-2;2*1-5(2,3)4;/h3-12H2,1-2H3;2*(H2,1,2,3,4);/q;;;+2/p-4", "iupacName": "zinc dodecane disulfate", "pubchem": "16205018", "smiles": "CCCCCCCCCCCC.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Zn+2]", "inchikey": "MFXAFJHONPALGF-UHFFFAOYSA-J", "seeAlso": "compound:16205018", "inScheme": "conceptscheme:chemische_stof", "notation": "C12ySO4", "prefLabel": "laurylsulfaat" }, { "id": "concept:MFYSYFVPBJMHGN-ZPOLXVRWSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "53-06-5", "formula": "C21H28O5", "inchi": "InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1", "iupacName": "(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione", "pubchem": "222786", "smiles": "CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C", "inchikey": "MFYSYFVPBJMHGN-ZPOLXVRWSA-N", "seeAlso": "compound:222786", "inScheme": "conceptscheme:chemische_stof", "notation": "cortsn", "prefLabel": "cortison" }, { "id": "concept:MGFYIUFZLHCRTH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "139-13-9", "26627-44-1", "26627-45-2", "49784-42-1", "80751-51-5" ], "formula": "C6H9NO6", "inchi": "InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)", "iupacName": "2-(bis(carboxymethyl)amino)acetic acid", "pubchem": "8758", "smiles": "C(C(=O)O)N(CC(=O)O)CC(=O)O", "inchikey": "MGFYIUFZLHCRTH-UHFFFAOYSA-N", "seeAlso": "compound:8758", "altLabel": "nitrilotriazijnzuur (NTA)", "inScheme": "conceptscheme:chemische_stof", "notation": "NTA", "prefLabel": "nitrilotriazijnzuur" }, { "id": "concept:MGLWZSOBALDPEK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1014-70-6", "formula": "C8H15N5S", "inchi": "InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)", "iupacName": "N,N'-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine", "pubchem": "13905", "smiles": "CCNC1=NC(=NC(=N1)SC)NCC", "inchikey": "MGLWZSOBALDPEK-UHFFFAOYSA-N", "seeAlso": "compound:13905", "inScheme": "conceptscheme:chemische_stof", "notation": "simtn", "prefLabel": "simetryn" }, { "id": "concept:MGNCLNQXLYJVJD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "108-77-0", "190086-22-7" ], "formula": "C3Cl3N3", "inchi": "InChI=1S/C3Cl3N3/c4-1-7-2(5)9-3(6)8-1", "iupacName": "2,4,6-Trichloro-1,3,5-triazine", "pubchem": "7954", "smiles": "C1(=NC(=NC(=N1)Cl)Cl)Cl", "inchikey": "MGNCLNQXLYJVJD-UHFFFAOYSA-N", "seeAlso": "compound:7954", "altLabel": "cyanuurzuurchloride", "inScheme": "conceptscheme:chemische_stof", "notation": "CNuzCl", "prefLabel": "2,4,6-trichloor-1,3,5-triazine" }, { "id": "concept:MGNFYQILYYYUBS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "67306-00-7", "formula": "C19H31N", "inchi": "InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3", "iupacName": "1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine", "pubchem": "91694", "smiles": "CC(CC1=CC=C(C=C1)C(C)(C)C)CN2CCCCC2", "inchikey": "MGNFYQILYYYUBS-UHFFFAOYSA-N", "seeAlso": "compound:91694", "inScheme": "conceptscheme:chemische_stof", "notation": "fenppdn", "prefLabel": "fenpropidin" }, { "id": "concept:MGOHCFMYLBAPRN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "243973-20-8", "formula": "C23H32N2O4", "inchi": "InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3", "iupacName": "[8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[2,1-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate", "pubchem": "210326", "smiles": "CCC1=CC(=CC(=C1C2=C(N3CCOCCN3C2=O)OC(=O)C(C)(C)C)CC)C", "inchikey": "MGOHCFMYLBAPRN-UHFFFAOYSA-N", "seeAlso": "compound:210326", "inScheme": "conceptscheme:chemische_stof", "notation": "pinadn", "prefLabel": "pinoxaden" }, { "id": "concept:MGRVRXRGTBOSHW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1066-51-9", "formula": "CH6NO3P", "inchi": "InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)", "iupacName": "AMINOMETHYLPHOSPHONIC ACID", "pubchem": "14017", "smiles": "C(N)P(=O)(O)O", "inchikey": "MGRVRXRGTBOSHW-UHFFFAOYSA-N", "seeAlso": "compound:14017", "altLabel": "ampa", "closeMatch": [ "wise:CAS_1066-51-9", "concept:MGRVRXRGTBOSHW-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_1066-51-9", "concept:MGRVRXRGTBOSHW-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_1066-51-9", "concept:MGRVRXRGTBOSHW-UHFFFAOYSA-N" ], "notation": "AMPA", "prefLabel": "aminomethylfosfonzuur", "semanticRelation": [ "wise:CAS_1066-51-9", "concept:MGRVRXRGTBOSHW-UHFFFAOYSA-N" ] }, { "id": "concept:MGSRCZKZVOBKFT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "89-83-8", "formula": "C10H14O", "inchi": "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3", "iupacName": "5-methyl-2-propan-2-ylphenol", "pubchem": "6989", "smiles": "CC1=CC(=C(C=C1)C(C)C)O", "inchikey": "MGSRCZKZVOBKFT-UHFFFAOYSA-N", "seeAlso": "compound:6989", "inScheme": "conceptscheme:chemische_stof", "notation": "6iC3ymcsl", "prefLabel": "6-isopropyl-m-cresol" }, { "id": "concept:MGWAVDBGNNKXQV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "68951-39-3", "68955-80-6", "84-69-5" ], "formula": "C16H22O4", "inchi": "InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3", "iupacName": "bis(2-methylpropyl) benzene-1,2-dicarboxylate", "pubchem": "6782", "smiles": "CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C", "inchikey": "MGWAVDBGNNKXQV-UHFFFAOYSA-N", "seeAlso": "compound:6782", "altLabel": "di-isobutylftalaat", "closeMatch": [ "wise:CAS_84-69-5", "concept:MGWAVDBGNNKXQV-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_84-69-5", "concept:MGWAVDBGNNKXQV-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_84-69-5", "concept:MGWAVDBGNNKXQV-UHFFFAOYSA-N" ], "notation": "DiC4yFt", "prefLabel": "diisobutylftalaat", "semanticRelation": [ "wise:CAS_84-69-5", "concept:MGWAVDBGNNKXQV-UHFFFAOYSA-N" ] }, { "id": "concept:MHAJPDPJQMAIIY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "218625-72-0", "37355-84-3", "66554-50-5", "7722-84-1", "8007-30-5" ], "formula": "H2O2", "inchi": "InChI=1S/H2O2/c1-2/h1-2H", "iupacName": "hydrogen peroxide", "pubchem": "784", "smiles": "OO", "inchikey": "MHAJPDPJQMAIIY-UHFFFAOYSA-N", "seeAlso": "compound:784", "inScheme": "conceptscheme:chemische_stof", "notation": "H2O2", "prefLabel": "waterstofperoxide" }, { "id": "concept:MHKBMNACOMRIAW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "66-56-8", "formula": "C6H4N2O5", "inchi": "InChI=1S/C6H4N2O5/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,9H", "iupacName": "2,3-DINITROPHENOL", "pubchem": "6191", "smiles": "C1=CC(=C(C(=C1)O)[N+](=O)[O-])[N+](=O)[O-]", "inchikey": "MHKBMNACOMRIAW-UHFFFAOYSA-N", "seeAlso": "compound:6191", "inScheme": "conceptscheme:chemische_stof", "notation": "23DNO2Fol", "prefLabel": "2,3-dinitrofenol" }, { "id": "concept:MHKLKWCYGIBEQF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "102-77-2", "108251-60-1", "31440-29-6", "35309-99-0", "40860-79-5" ], "formula": "C11H12N2OS2", "inchi": "InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2", "iupacName": "2-morpholin-4-ylsulfanyl-1,3-benzothiazole", "pubchem": "7619", "smiles": "C1COCCN1SC2=NC3=CC=CC=C3S2", "inchikey": "MHKLKWCYGIBEQF-UHFFFAOYSA-N", "seeAlso": "compound:7619", "inScheme": "conceptscheme:chemische_stof", "notation": "2mflntobztaz", "prefLabel": "2-morfoline(thio)benzothiazool" }, { "id": "concept:MHOVAHRLVXNVSD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "100041-37-0", "24546-24-5", "7440-16-6" ], "formula": "Rh", "inchi": "InChI=1S/Rh", "iupacName": "RHODIUM", "pubchem": "23948", "smiles": "[Rh]", "inchikey": "MHOVAHRLVXNVSD-UHFFFAOYSA-N", "seeAlso": "compound:23948", "inScheme": "conceptscheme:chemische_stof", "notation": "Rh", "prefLabel": "rhodium" }, { "id": "concept:MHZGKXUYDGKKIU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2016-57-1", "formula": "C10H23N", "inchi": "InChI=1S/C10H23N/c1-2-3-4-5-6-7-8-9-10-11/h2-11H2,1H3", "iupacName": "decan-1-amine", "pubchem": "8916", "smiles": "CCCCCCCCCCN", "inchikey": "MHZGKXUYDGKKIU-UHFFFAOYSA-N", "seeAlso": "compound:8916", "inScheme": "conceptscheme:chemische_stof", "notation": "1AoC10a", "prefLabel": "1-aminodecaan" }, { "id": "concept:MIABSAQIFYEDJP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "57678-03-2", "formula": "C10H6F17O4P", "inchi": "InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30)", "iupacName": "3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl dihydrogen phosphate", "pubchem": "10143739", "smiles": "C(COP(=O)(O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F", "inchikey": "MIABSAQIFYEDJP-UHFFFAOYSA-N", "seeAlso": "compound:10143739", "inScheme": "conceptscheme:chemische_stof", "notation": "8:2 PAP", "prefLabel": "8:2 fluortelomeerfosfaat monoester" }, { "id": "concept:MIJLZGZLQLAQCM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "126518-70-5", "87237-48-7" ], "formula": "C19H19ClF3NO5", "inchi": "InChI=1S/C19H19ClF3NO5/c1-3-26-8-9-27-18(25)12(2)28-14-4-6-15(7-5-14)29-17-16(20)10-13(11-24-17)19(21,22)23/h4-7,10-12H,3,8-9H2,1-2H3", "iupacName": "2-ethoxyethyl 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate", "pubchem": "91743", "smiles": "CCOCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl", "inchikey": "MIJLZGZLQLAQCM-UHFFFAOYSA-N", "seeAlso": "compound:91743", "inScheme": "conceptscheme:chemische_stof", "notation": "halOxfC2oxC2", "prefLabel": "haloxyfop-ethoxyethyl" }, { "id": "concept:MIOPJNTWMNEORI-XVKPBYJWSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3144-16-9", "formula": "C10H15O4S-", "inchi": "InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/p-1/t7-,10-/m0/s1", "iupacName": "[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate", "pubchem": "6992131", "smiles": "CC1(C2CCC1(C(=O)C2)CS(=O)(=O)[O-])C", "inchikey": "MIOPJNTWMNEORI-XVKPBYJWSA-M", "seeAlso": "compound:6992131", "inScheme": "conceptscheme:chemische_stof", "notation": "campsfzr", "prefLabel": "camphorsulfonzuur" }, { "id": "concept:MIORUQGGZCBUGO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "7440-72-4", "formula": "Fm", "inchi": "InChI=1S/Fm", "iupacName": "FERMIUM", "pubchem": "23998", "smiles": "[Fm]", "inchikey": "MIORUQGGZCBUGO-UHFFFAOYSA-N", "seeAlso": "compound:23998", "inScheme": "conceptscheme:chemische_stof", "notation": "Fm", "prefLabel": "fermium" }, { "id": "concept:MIVUDWFNUOXEJM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "530-47-2", "530-50-7" ], "formula": "C12H13ClN2", "inchi": "InChI=1S/C12H12N2.ClH/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h1-10H,13H2;1H", "iupacName": "1,1-Diphenylhydrazine hydrochloride", "pubchem": "10738", "smiles": "C1=CC=C(C=C1)N(C2=CC=CC=C2)N.Cl", "inchikey": "MIVUDWFNUOXEJM-UHFFFAOYSA-N", "seeAlso": "compound:10738", "inScheme": "conceptscheme:chemische_stof", "notation": "11DFydzne", "prefLabel": "1,1-difenylhydrazine" }, { "id": "concept:MIWRSUQXSCLDNV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "35045-02-4", "formula": "C8H13N3OS", "inchi": "InChI=1S/C8H13N3OS/c1-8(2,3)5-6(12)9-7(13-4)11-10-5/h1-4H3,(H,9,11,12)", "iupacName": "6-tert-butyl-3-methylsulfanyl-2H-1,2,4-triazin-5-one", "pubchem": "37028", "smiles": "CC(C)(C)C1=NNC(=NC1=O)SC", "inchikey": "MIWRSUQXSCLDNV-UHFFFAOYSA-N", "seeAlso": "compound:37028", "inScheme": "conceptscheme:chemische_stof", "notation": "metbzdAo", "prefLabel": "metribuzin-desamino" }, { "id": "concept:MIZGSAALSYARKU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "155667-06-4", "33704-61-9" ], "formula": "C14H22O", "inchi": "InChI=1S/C14H22O/c1-9-13(2,3)10-7-6-8-11(15)12(10)14(9,4)5/h9H,6-8H2,1-5H3", "iupacName": "1,1,2,3,3-pentamethyl-2,5,6,7-tetrahydroinden-4-one", "pubchem": "92292", "smiles": "CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C", "inchikey": "MIZGSAALSYARKU-UHFFFAOYSA-N", "seeAlso": "compound:92292", "inScheme": "conceptscheme:chemische_stof", "notation": "DPMI", "prefLabel": "cashmeran" }, { "id": "concept:MKARNSWMMBGSHX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "108-69-0", "formula": "C8H11N", "inchi": "InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3", "iupacName": "3,5-Dimethylaniline", "pubchem": "7949", "smiles": "CC1=CC(=CC(=C1)N)C", "inchikey": "MKARNSWMMBGSHX-UHFFFAOYSA-N", "seeAlso": "compound:7949", "inScheme": "conceptscheme:chemische_stof", "notation": "35DC1yAn", "prefLabel": "3,5-dimethylaniline" }, { "id": "concept:MKIMSXGUTQTKJU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "24579-73-5", "25606-41-1" ], "formula": "C9H21ClN2O2", "inchi": "InChI=1S/C9H20N2O2.ClH/c1-4-8-13-9(12)10-6-5-7-11(2)3;/h4-8H2,1-3H3,(H,10,12);1H", "iupacName": "dimethyl-[3-(propoxycarbonylamino)propyl]azanium chloride", "pubchem": "33112", "smiles": "CCCOC(=O)NCCC[NH+](C)C.[Cl-]", "inchikey": "MKIMSXGUTQTKJU-UHFFFAOYSA-N", "seeAlso": "compound:33112", "altLabel": "propamocarb", "inScheme": "conceptscheme:chemische_stof", "notation": [ "propmcb", "propmcbHCl" ], "prefLabel": "propamocarb hydrochloride" }, { "id": "concept:MKPDWECBUAZOHP-AFYJWTTESA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "53-33-8", "formula": "C22H29FO5", "inchi": "InChI=1S/C22H29FO5/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-24/h4-5,7,11,13-14,16-17,19,24,26,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20+,21+,22+/m1/s1", "iupacName": "(6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one", "pubchem": "5875", "smiles": "CC1CC2C3CC(C4=CC(=O)C=CC4(C3C(CC2(C1(C(=O)CO)O)C)O)C)F", "inchikey": "MKPDWECBUAZOHP-AFYJWTTESA-N", "seeAlso": "compound:5875", "inScheme": "conceptscheme:chemische_stof", "notation": "parmtsn", "prefLabel": "paramethason" }, { "id": "concept:MKUMTCOTMQPYTQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "24019-05-4", "formula": "C19H12Cl4N2O5S", "inchi": "InChI=1S/C19H12Cl4N2O5S/c20-10-1-5-16(30-17-6-2-11(21)8-18(17)31(27,28)29)15(7-10)25-19(26)24-12-3-4-13(22)14(23)9-12/h1-9H,(H2,24,25,26)(H,27,28,29)", "iupacName": "5-chloro-2-[4-chloro-2-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]benzenesulfonic acid", "pubchem": "62506", "smiles": "C1=CC(=C(C=C1NC(=O)NC2=C(C=CC(=C2)Cl)OC3=C(C=C(C=C3)Cl)S(=O)(=O)O)Cl)Cl", "inchikey": "MKUMTCOTMQPYTQ-UHFFFAOYSA-N", "seeAlso": "compound:62506", "inScheme": "conceptscheme:chemische_stof", "notation": "sulcfrn", "prefLabel": "sulcofuron" }, { "id": "concept:MKXKFYHWDHIYRV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "13311-84-7", "337962-98-8", "37209-54-4" ], "formula": "C11H11F3N2O3", "inchi": "InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)", "iupacName": "2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide", "pubchem": "3397", "smiles": "CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F", "inchikey": "MKXKFYHWDHIYRV-UHFFFAOYSA-N", "seeAlso": "compound:3397", "inScheme": "conceptscheme:chemische_stof", "notation": "flutmde", "prefLabel": "flutamide" }, { "id": "concept:MLFHJEHSLIIPHL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "123-92-2", "29732-50-1" ], "formula": "C7H14O2", "inchi": "InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3", "iupacName": "3-Methylbutyl acetate", "pubchem": "31276", "smiles": "CC(C)CCOC(=O)C", "inchikey": "MLFHJEHSLIIPHL-UHFFFAOYSA-N", "seeAlso": "compound:31276", "inScheme": "conceptscheme:chemische_stof", "notation": "iamactt", "prefLabel": "iso-amylacetaat" }, { "id": "concept:MLGCXEBRWGEOQX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "116-29-0", "formula": "C12H6Cl4O2S", "inchi": "InChI=1S/C12H6Cl4O2S/c13-7-1-3-8(4-2-7)19(17,18)12-6-10(15)9(14)5-11(12)16/h1-6H", "iupacName": "1,2,4-trichloro-5-(4-chlorophenyl)sulfonylbenzene", "pubchem": "8305", "smiles": "C1=CC(=CC=C1S(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)Cl", "inchikey": "MLGCXEBRWGEOQX-UHFFFAOYSA-N", "seeAlso": "compound:8305", "inScheme": "conceptscheme:chemische_stof", "notation": "T4Dfn", "prefLabel": "tetradifon" }, { "id": "concept:MLICVSDCCDDWMD-KVVVOXFISA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "143-18-0", "formula": "C18H33KO2", "inchi": "InChI=1S/C18H34O2.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h9-10H,2-8,11-17H2,1H3,(H,19,20);/q;+1/p-1/b10-9-;", "iupacName": "potassium (Z)-octadec-9-enoate", "pubchem": "6433168", "smiles": "CCCCCCCCC=CCCCCCCCC(=O)[O-].[K+]", "inchikey": "MLICVSDCCDDWMD-KVVVOXFISA-M", "seeAlso": "compound:6433168", "inScheme": "conceptscheme:chemische_stof", "notation": "Kolat", "prefLabel": "kaliumoleaat" }, { "id": "concept:MLKCGVHIFJBRCD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "128639-02-1", "formula": "C15H14Cl2F3N3O3", "inchi": "InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3", "iupacName": "ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate", "pubchem": "86222", "smiles": "CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl", "inchikey": "MLKCGVHIFJBRCD-UHFFFAOYSA-N", "seeAlso": "compound:86222", "inScheme": "conceptscheme:chemische_stof", "notation": "carftznC2y", "prefLabel": "carfentrazon-ethyl" }, { "id": "concept:MLPOSYHILZVCJH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "27323-28-0", "formula": "C18H18N2", "inchi": "InChI=1S/2C9H9N/c1-7-2-3-9-8(6-7)4-5-10-9;1-7-6-8-4-2-3-5-9(8)10-7/h2*2-6,10H,1H3", "iupacName": "2-methyl-1H-indole; 5-methyl-1H-indole", "pubchem": "33781", "smiles": "CC1=CC2=C(C=C1)NC=C2.CC1=CC2=CC=CC=C2N1", "inchikey": "MLPOSYHILZVCJH-UHFFFAOYSA-N", "seeAlso": "compound:33781", "inScheme": "conceptscheme:chemische_stof", "notation": "C1yidl", "prefLabel": "methylindool" }, { "id": "concept:MLUCVPSAIODCQM-IHWYPQMZSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "4170-30-3", "formula": "C4H6O", "inchi": "InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2-", "iupacName": "(Z)-but-2-enal", "pubchem": "643950", "smiles": "CC=CC=O", "inchikey": "MLUCVPSAIODCQM-IHWYPQMZSA-N", "seeAlso": "compound:643950", "inScheme": "conceptscheme:chemische_stof", "notation": "aclinC1y", "prefLabel": "2-butenal (cis en trans)" }, { "id": "concept:MLUCVPSAIODCQM-NSCUHMNNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "123-73-9", "15798-64-8" ], "formula": "C4H6O", "inchi": "InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+", "iupacName": "(E)-but-2-enal", "pubchem": "447466", "smiles": "CC=CC=O", "inchikey": "MLUCVPSAIODCQM-NSCUHMNNSA-N", "seeAlso": "compound:447466", "altLabel": "trans-2-butenal", "inScheme": "conceptscheme:chemische_stof", "notation": [ "c2C4eal", "crotAh" ], "prefLabel": "cis-2-butenal" }, { "id": "concept:MMOXZBCLCQITDF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "134-62-3", "94271-03-1" ], "formula": "C12H17NO", "inchi": "InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3", "iupacName": "N,N-Diethyl-3-methylbenzamide", "pubchem": "4284", "smiles": "CCN(CC)C(=O)C1=CC=CC(=C1)C", "inchikey": "MMOXZBCLCQITDF-UHFFFAOYSA-N", "seeAlso": "compound:4284", "closeMatch": [ "wise:CAS_134-62-3", "concept:MMOXZBCLCQITDF-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_134-62-3", "concept:MMOXZBCLCQITDF-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_134-62-3", "concept:MMOXZBCLCQITDF-UHFFFAOYSA-N" ], "notation": "DEET", "prefLabel": "diethyltoluamide", "semanticRelation": [ "wise:CAS_134-62-3", "concept:MMOXZBCLCQITDF-UHFFFAOYSA-N" ] }, { "id": "concept:MNEXVZFQQPKDHC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "68259-12-1", "formula": "C9HF19O3S", "inchi": "InChI=1S/C9HF19O3S/c10-1(11,2(12,13)4(16,17)6(20,21)8(24,25)26)3(14,15)5(18,19)7(22,23)9(27,28)32(29,30)31/h(H,29,30,31)", "iupacName": "1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane-1-sulfonic acid", "pubchem": "86998", "smiles": "C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F", "inchikey": "MNEXVZFQQPKDHC-UHFFFAOYSA-N", "seeAlso": "compound:86998", "altLabel": [ "perfluor-n-nonaansulfonzuur", "perfluornonaan-1-sulfonzuur" ], "inScheme": "conceptscheme:chemische_stof", "notation": [ "PFC9asfzr", "PFNS" ], "prefLabel": "perfluor-n-nonaansulfonzuur (pfns)" }, { "id": "concept:MNFMIVVPXOGUMX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "33245-39-5", "formula": "C12H13ClF3N3O4", "inchi": "InChI=1S/C12H13ClF3N3O4/c1-2-4-17(5-3-13)11-9(18(20)21)6-8(12(14,15)16)7-10(11)19(22)23/h6-7H,2-5H2,1H3", "iupacName": "N-(2-Chloroethyl)-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline", "pubchem": "36392", "smiles": "CCCN(CCCl)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]", "inchikey": "MNFMIVVPXOGUMX-UHFFFAOYSA-N", "seeAlso": "compound:36392", "inScheme": "conceptscheme:chemische_stof", "notation": "fluClaln", "prefLabel": "fluchloralin" }, { "id": "concept:MNHVNIJQQRJYDH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "178928-70-6", "formula": "C14H15Cl2N3OS", "inchi": "InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21)", "iupacName": "2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione", "pubchem": "6451142", "smiles": "C1CC1(C(CC2=CC=CC=C2Cl)(CN3C(=S)N=CN3)O)Cl", "inchikey": "MNHVNIJQQRJYDH-UHFFFAOYSA-N", "seeAlso": "compound:6451142", "inScheme": "conceptscheme:chemische_stof", "notation": "protocnzl", "prefLabel": "prothioconazool" }, { "id": "concept:MNOJRWOWILAHAV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "591-20-8", "formula": "C6H5BrO", "inchi": "InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H", "iupacName": "3-BROMOPHENOL", "pubchem": "11563", "smiles": "C1=CC(=CC(=C1)Br)O", "inchikey": "MNOJRWOWILAHAV-UHFFFAOYSA-N", "seeAlso": "compound:11563", "inScheme": "conceptscheme:chemische_stof", "notation": "3BrFol", "prefLabel": "3-broomfenol" }, { "id": "concept:MNWBNISUBARLIT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "13998-03-3", "143-33-9", "25596-52-5" ], "formula": "CNNa", "inchi": "InChI=1S/CN.Na/c1-2;/q-1;+1", "iupacName": "Sodium cyanide", "pubchem": "8929", "smiles": "[C-]#N.[Na+]", "inchikey": "MNWBNISUBARLIT-UHFFFAOYSA-N", "seeAlso": "compound:8929", "inScheme": "conceptscheme:chemische_stof", "notation": "NaCN", "prefLabel": "natriumcyanide" }, { "id": "concept:MNWFXJYAOYHMED-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "111-14-8", "formula": "C7H14O2", "inchi": "InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)", "iupacName": "Heptanoic acid", "pubchem": "8094", "smiles": "CCCCCCC(=O)O", "inchikey": "MNWFXJYAOYHMED-UHFFFAOYSA-N", "seeAlso": "compound:8094", "inScheme": "conceptscheme:chemische_stof", "notation": "C7azr", "prefLabel": "heptaanzuur" }, { "id": "concept:MOQGCGNUWBPGTQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "432-25-7", "52844-21-0" ], "formula": "C10H16O", "inchi": "InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3", "iupacName": "2,6,6-Trimethylcyclohexene-1-carbaldehyde", "pubchem": "9895", "smiles": "CC1=C(C(CCC1)(C)C)C=O", "inchikey": "MOQGCGNUWBPGTQ-UHFFFAOYSA-N", "seeAlso": "compound:9895", "inScheme": "conceptscheme:chemische_stof", "notation": "226TC1y1ccC6", "prefLabel": "2,6,6-trimethyl-1-cyclohexeen-1-carboxaldehyde" }, { "id": "concept:MOTBXEPLFOLWHZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "18487-39-3", "formula": "C6H4Cl3N", "inchi": "InChI=1S/C6H4Cl3N/c7-3-1-4(8)6(9)5(10)2-3/h1-2H,10H2", "iupacName": "2,3,5-Trichloroaniline", "pubchem": "87676", "smiles": "C1=C(C=C(C(=C1N)Cl)Cl)Cl", "inchikey": "MOTBXEPLFOLWHZ-UHFFFAOYSA-N", "seeAlso": "compound:87676", "inScheme": "conceptscheme:chemische_stof", "notation": "235TClAn", "prefLabel": "2,3,5-trichlooraniline" }, { "id": "concept:MOZDKDIOPSPTBH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "94-18-8", "formula": "C14H12O3", "inchi": "InChI=1S/C14H12O3/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9,15H,10H2", "iupacName": "Phenylmethyl 4-hydroxybenzoate", "pubchem": "7180", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=C(C=C2)O", "inchikey": "MOZDKDIOPSPTBH-UHFFFAOYSA-N", "seeAlso": "compound:7180", "inScheme": "conceptscheme:chemische_stof", "notation": "benz4HOxbzat", "prefLabel": "benzyl 4-hydroxybenzoaat" }, { "id": "concept:MPBZUKLDHPOCLS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "618-87-1", "formula": "C6H5N3O4", "inchi": "InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2", "iupacName": "3,5-Dinitroaniline", "pubchem": "12068", "smiles": "C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N", "inchikey": "MPBZUKLDHPOCLS-UHFFFAOYSA-N", "seeAlso": "compound:12068", "inScheme": "conceptscheme:chemische_stof", "notation": "35DNO2An", "prefLabel": "3,5-dinitroaniline" }, { "id": "concept:MPPOHAUSNPTFAJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "108093-88-5", "113158-40-0", "73519-55-8", "95617-09-7" ], "formula": "C16H12ClNO5", "inchi": "InChI=1S/C16H12ClNO5/c1-9(15(19)20)21-11-3-5-12(6-4-11)22-16-18-13-7-2-10(17)8-14(13)23-16/h2-9H,1H3,(H,19,20)", "iupacName": "2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid", "pubchem": "86134", "smiles": "CC(C(=O)O)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl", "inchikey": "MPPOHAUSNPTFAJ-UHFFFAOYSA-N", "seeAlso": "compound:86134", "altLabel": "fenoxaprop-P", "inScheme": "conceptscheme:chemische_stof", "notation": "fenoxppP", "prefLabel": "fenoxaprop-p" }, { "id": "concept:MQCPOLNSJCWPGT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2467-02-9", "formula": "C13H12O2", "inchi": "InChI=1S/C13H12O2/c14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15/h1-8,14-15H,9H2", "iupacName": "2-[(2-hydroxyphenyl)methyl]phenol", "pubchem": "75575", "smiles": "C1=CC=C(C(=C1)CC2=CC=CC=C2O)O", "inchikey": "MQCPOLNSJCWPGT-UHFFFAOYSA-N", "seeAlso": "compound:75575", "inScheme": "conceptscheme:chemische_stof", "notation": "bisFolF", "prefLabel": "bisfenol-F" }, { "id": "concept:MQHNKCZKNAJROC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "131-16-8", "formula": "C14H18O4", "inchi": "InChI=1S/C14H18O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h5-8H,3-4,9-10H2,1-2H3", "iupacName": "dipropyl benzene-1,2-dicarboxylate", "pubchem": "8559", "smiles": "CCCOC(=O)C1=CC=CC=C1C(=O)OCCC", "inchikey": "MQHNKCZKNAJROC-UHFFFAOYSA-N", "seeAlso": "compound:8559", "closeMatch": [ "wise:CAS_131-16-8", "concept:MQHNKCZKNAJROC-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_131-16-8", "concept:MQHNKCZKNAJROC-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_131-16-8", "concept:MQHNKCZKNAJROC-UHFFFAOYSA-N" ], "notation": "DC3yFt", "prefLabel": "dipropylftalaat", "semanticRelation": [ "wise:CAS_131-16-8", "concept:MQHNKCZKNAJROC-UHFFFAOYSA-N" ] }, { "id": "concept:MQIUGAXCHLFZKX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "117-84-0", "68515-43-5", "8031-29-6" ], "formula": "C24H38O4", "inchi": "InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3", "iupacName": "dioctyl benzene-1,2-dicarboxylate", "pubchem": "8346", "smiles": "CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC", "inchikey": "MQIUGAXCHLFZKX-UHFFFAOYSA-N", "seeAlso": "compound:8346", "altLabel": "di-n-octylftalaat", "inScheme": "conceptscheme:chemische_stof", "notation": "DC8yFt", "prefLabel": "dioctylftalaat" }, { "id": "concept:MQJKPEGWNLWLTK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "80-08-0", "formula": "C12H12N2O2S", "inchi": "InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2", "iupacName": "4-(4-aminophenyl)sulfonylaniline", "pubchem": "2955", "smiles": 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"inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_83905-01-5", "concept:MQTOSJVFKKJCRP-OHJWJPDZSA-N" ], "notation": "aztmcne", "prefLabel": "azitromycine", "semanticRelation": [ "wise:CAS_83905-01-5", "concept:MQTOSJVFKKJCRP-OHJWJPDZSA-N" ] }, { "id": "concept:MQVSLOYRCXQRPM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "7440-11-1", "formula": "Md", "inchi": "InChI=1S/Md", "iupacName": "MENDELEVIUM", "pubchem": "23943", "smiles": "[Md]", "inchikey": "MQVSLOYRCXQRPM-UHFFFAOYSA-N", "seeAlso": "compound:23943", "inScheme": "conceptscheme:chemische_stof", "notation": "Md", "prefLabel": "mendelevium" }, { "id": "concept:MQXQVCLAUDMCEF-CWLIKTDRSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "26787-78-0", "61336-70-7" ], "formula": "C16H25N3O8S", "inchi": 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"skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "121-00-6", "1341-82-8", "25013-16-5", "921-00-6" ], "formula": "C11H16O2", "inchi": "InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3", "iupacName": "2-tert-Butyl-4-methoxyphenol", "pubchem": "8456", "smiles": "CC(C)(C)C1=C(C=CC(=C1)OC)O", "inchikey": "MRBKEAMVRSLQPH-UHFFFAOYSA-N", "seeAlso": "compound:8456", "inScheme": "conceptscheme:chemische_stof", "notation": "2ttC4y4C1oxF", "prefLabel": "2-tert-butyl-4-methoxyfenol" }, { "id": "concept:MRMOZBOQVYRSEM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "78-00-2", "formula": "C8H20Pb", "inchi": "InChI=1S/4C2H5.Pb/c4*1-2;/h4*1H2,2H3;", "iupacName": "Tetraethylplumbane", "pubchem": "6511", "smiles": "CC[Pb](CC)(CC)CC", "inchikey": "MRMOZBOQVYRSEM-UHFFFAOYSA-N", "seeAlso": "compound:6511", "inScheme": "conceptscheme:chemische_stof", "notation": "T4C2yPb", "prefLabel": "tetraethyllood" }, { "id": "concept:MRUDNSFOFOQZDA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "50-30-6", "formula": "C7H4Cl2O2", "inchi": "InChI=1S/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)", "iupacName": "2,6-Dichlorobenzoic acid", "pubchem": "5758", "smiles": "C1=CC(=C(C(=C1)Cl)C(=O)O)Cl", "inchikey": "MRUDNSFOFOQZDA-UHFFFAOYSA-N", "seeAlso": "compound:5758", "inScheme": "conceptscheme:chemische_stof", "notation": "26DClbenzzr", "prefLabel": "2,6-dichloorbenzoezuur" }, { "id": "concept:MSJLMQTXVKCUCD-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "93-23-2", "formula": "C21H32BrN", "inchi": "InChI=1S/C21H32N.BrH/c1-2-3-4-5-6-7-8-9-10-13-17-22-18-16-20-14-11-12-15-21(20)19-22;/h11-12,14-16,18-19H,2-10,13,17H2,1H3;1H/q+1;/p-1", "iupacName": "2-dodecylisoquinolin-2-ium bromide", "pubchem": "7132", "smiles": "CCCCCCCCCCCC[N+]1=CC2=CC=CC=C2C=C1.[Br-]", "inchikey": "MSJLMQTXVKCUCD-UHFFFAOYSA-M", "seeAlso": "compound:7132", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "dodecylisoquinolinium" }, { "id": "concept:MSXVEPNJUHWQHW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "75-85-4", "formula": "C5H12O", "inchi": "InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3", "iupacName": "2-Methylbutan-2-ol", "pubchem": "6405", "smiles": "CCC(C)(C)O", "inchikey": "MSXVEPNJUHWQHW-UHFFFAOYSA-N", "seeAlso": "compound:6405", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1y2C4ol", "prefLabel": "2-methyl-2-butanol" }, { "id": "concept:MTBYTWZDRVOMBR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "879-39-0", "formula": "C6HCl4NO2", "inchi": "InChI=1S/C6HCl4NO2/c7-2-1-3(11(12)13)5(9)6(10)4(2)8/h1H", "iupacName": "1,2,3,4-Tetrachloro-5-nitrobenzene", "pubchem": "13428", "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)[N+](=O)[O-]", "inchikey": "MTBYTWZDRVOMBR-UHFFFAOYSA-N", "seeAlso": "compound:13428", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "2,3,4,5-tetrachloornitrobenzeen" }, { "id": "concept:MTBZIGHNGSTDJV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "5131-24-8", "formula": "C12H14NO4PS", "inchi": "InChI=1S/C12H14NO4PS/c1-3-16-18(19,17-4-2)13-11(14)9-7-5-6-8-10(9)12(13)15/h5-8H,3-4H2,1-2H3", "iupacName": "2-diethoxyphosphinothioylisoindole-1,3-dione", "pubchem": "21207", "smiles": "CCOP(=S)(N1C(=O)C2=CC=CC=C2C1=O)OCC", "inchikey": "MTBZIGHNGSTDJV-UHFFFAOYSA-N", "seeAlso": "compound:21207", "inScheme": "conceptscheme:chemische_stof", "notation": "Dtlfs", "prefLabel": "ditalimfos" }, { "id": "concept:MTCPZNVSDFCBBE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "56558-16-8", "formula": "C12H5Cl5", "inchi": "InChI=1S/C12H5Cl5/c13-6-4-9(16)12(10(17)5-6)11-7(14)2-1-3-8(11)15/h1-5H", "iupacName": "1,3,5-trichloro-2-(2,6-dichlorophenyl)benzene", "pubchem": "91662", "smiles": "C1=CC(=C(C(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl)Cl", "inchikey": "MTCPZNVSDFCBBE-UHFFFAOYSA-N", "seeAlso": "compound:91662", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB104", "prefLabel": "2,2',4,6,6'-pentachloorbifenyl" }, { "id": "concept:MTHSVFCYNBDYFN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "111-46-6", "4669-26-5" ], "formula": "C4H10O3", "inchi": "InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2", "iupacName": "2-(2-Hydroxyethoxy)ethanol", "pubchem": "8117", "smiles": "C(COCCO)O", "inchikey": "MTHSVFCYNBDYFN-UHFFFAOYSA-N", "seeAlso": "compound:8117", "inScheme": "conceptscheme:chemische_stof", "notation": "DC2yegcl", "prefLabel": "diethyleenglycol" }, { "id": "concept:MTLMVEWEYZFYTH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "35693-92-6", "formula": "C12H7Cl3", "inchi": "InChI=1S/C12H7Cl3/c13-9-6-10(14)12(11(15)7-9)8-4-2-1-3-5-8/h1-7H", "iupacName": "1,3,5-trichloro-2-phenylbenzene", "pubchem": "37247", "smiles": "C1=CC=C(C=C1)C2=C(C=C(C=C2Cl)Cl)Cl", "inchikey": "MTLMVEWEYZFYTH-UHFFFAOYSA-N", "seeAlso": "compound:37247", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB30", "prefLabel": "2,4,6-trichloorbifenyl" }, { "id": "concept:MTVNAPYHLASOSX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "19814-75-6", "formula": "C15H14O", "inchi": "InChI=1S/C15H14O/c1-15(2)11-7-3-5-9-13(11)16-14-10-6-4-8-12(14)15/h3-10H,1-2H3", "iupacName": "9,9-Dimethylxanthene", "pubchem": "606997", "smiles": "CC1(C2=CC=CC=C2OC3=CC=CC=C31)C", "inchikey": "MTVNAPYHLASOSX-UHFFFAOYSA-N", "seeAlso": "compound:606997", "inScheme": "conceptscheme:chemische_stof", "notation": "99DC1yxtn", "prefLabel": "9,9-dimethylxantheen" }, { "id": "concept:MUBZPKHOEPUJKR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "144-62-7", "216451-38-6", "2847-15-6", "63504-28-9", "97993-78-7" ], "formula": "C2H2O4", "inchi": "InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)", "iupacName": "oxalic acid", "pubchem": "971", "smiles": "C(=O)(C(=O)O)O", "inchikey": "MUBZPKHOEPUJKR-UHFFFAOYSA-N", "seeAlso": "compound:971", "inScheme": "conceptscheme:chemische_stof", "notation": "oxzr", "prefLabel": "oxaalzuur" }, { "id": "concept:MUDSDYNRBDKLGK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "491-35-0", "formula": "C10H9N", "inchi": "InChI=1S/C10H9N/c1-8-6-7-11-10-5-3-2-4-9(8)10/h2-7H,1H3", "iupacName": "4-Methylquinoline", "pubchem": "10285", "smiles": "CC1=CC=NC2=CC=CC=C12", "inchikey": 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"conceptscheme:chemische_stof", "notation": "1C4y2C8yBenz", "prefLabel": "1-butyl 2-octylbenzeen-1,2-dicarboxylaat" }, { "id": "concept:MVAUDJDXZPBWOW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "17617-59-3", "formula": "C17H15ClFN3O", "inchi": "InChI=1S/C17H15ClFN3O/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21-10-16(23)22(15)8-7-20/h1-6,9H,7-8,10,20H2", "iupacName": "1-(2-aminoethyl)-7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one", "pubchem": "28647", "smiles": "C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CCN", "inchikey": "MVAUDJDXZPBWOW-UHFFFAOYSA-N", "seeAlso": "compound:28647", "inScheme": "conceptscheme:chemische_stof", "notation": "DdC2yfrzpm", "prefLabel": "didesethylflurazepam" }, { "id": "concept:MVPKIPGHRNIOPT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "4184-79-6", "formula": "C8H9N3", "inchi": 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"inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_2303-17-5", "concept:MWBPRDONLNQCFV-UHFFFAOYSA-N" ], "notation": "Talt", "prefLabel": "triallaat", "semanticRelation": [ "wise:CAS_2303-17-5", "concept:MWBPRDONLNQCFV-UHFFFAOYSA-N" ] }, { "id": "concept:MWFMGBPGAXYFAR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "59182-86-4", "75-86-5" ], "formula": "C4H7NO", "inchi": "InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3", "iupacName": "2-Hydroxy-2-methylpropanenitrile", "pubchem": "6406", "smiles": "CC(C)(C#N)O", "inchikey": "MWFMGBPGAXYFAR-UHFFFAOYSA-N", "seeAlso": "compound:6406", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1yltntl", "prefLabel": "2-methyllactonitril" }, { "id": "concept:MWGATWIBSKHFMR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "122-98-5", "formula": "C8H11NO", "inchi": "InChI=1S/C8H11NO/c10-7-6-9-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2", "iupacName": "2-(Phenylamino)ethanol", "pubchem": "31235", "smiles": "C1=CC=C(C=C1)NCCO", "inchikey": "MWGATWIBSKHFMR-UHFFFAOYSA-N", "seeAlso": "compound:31235", "inScheme": "conceptscheme:chemische_stof", "notation": "2FyAoC2ol", "prefLabel": "2-fenylamino-ethanol" }, { "id": "concept:MWKFXSUHUHTGQN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "112-30-1", "118374-94-0", "36729-58-5", "66455-17-2", "70084-71-8", "85566-12-7" ], "formula": "C10H22O", "inchi": "InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3", "iupacName": "DECAN-1-OL", "pubchem": "8174", "smiles": "CCCCCCCCCCO", "inchikey": "MWKFXSUHUHTGQN-UHFFFAOYSA-N", "seeAlso": "compound:8174", "inScheme": "conceptscheme:chemische_stof", "notation": "1C10ol", "prefLabel": "1-decanol" }, { "id": "concept:MWKVXOJATACCCH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "163520-33-0", "formula": "C18H17NO3", "inchi": "InChI=1S/C18H17NO3/c1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3", "iupacName": "ethyl 5,5-di(phenyl)-4H-1,2-oxazole-3-carboxylate", "pubchem": "6451155", "smiles": "CCOC(=O)C1=NOC(C1)(C2=CC=CC=C2)C3=CC=CC=C3", "inchikey": "MWKVXOJATACCCH-UHFFFAOYSA-N", "seeAlso": "compound:6451155", "inScheme": "conceptscheme:chemische_stof", "notation": "ixdfnC2y", "prefLabel": "isoxadifen-ethyl" }, { "id": "concept:MWOOGOJBHIARFG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "121-33-5", "52447-63-9", "8014-42-4" ], "formula": "C8H8O3", "inchi": "InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3", "iupacName": "4-Hydroxy-3-methoxybenzaldehyde", "pubchem": "1183", "smiles": "COC1=C(C=CC(=C1)C=O)O", "inchikey": "MWOOGOJBHIARFG-UHFFFAOYSA-N", "seeAlso": "compound:1183", "inScheme": "conceptscheme:chemische_stof", "notation": "vanlne", "prefLabel": "vanilline" }, { "id": "concept:MWPLVEDNUUSJAV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "120-12-7", "formula": "C14H10", "inchi": "InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H", "iupacName": "ANTHRACENE", "pubchem": "8418", "smiles": "C1=CC=C2C=C3C=CC=CC3=CC2=C1", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "seeAlso": "compound:8418", "altLabel": "antraceen", "closeMatch": [ "wise:CAS_120-12-7", "concept:MWPLVEDNUUSJAV-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_120-12-7", "concept:MWPLVEDNUUSJAV-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_120-12-7", "concept:MWPLVEDNUUSJAV-UHFFFAOYSA-N" ], "notation": "Ant", "prefLabel": "anthraceen", "semanticRelation": [ "wise:CAS_120-12-7", "concept:MWPLVEDNUUSJAV-UHFFFAOYSA-N" ] }, { "id": "concept:MXBVNILGVJVVMH-UHFFFAOYSA-N", "type": [ 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"notation": "TbenzAe", "prefLabel": "tribenzylamine" }, { "id": "concept:MXWAGQASUDSFBG-RVDMUPIBSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "229977-93-9", "formula": "C20H21F3N2O5", "inchi": "InChI=1S/C20H21F3N2O5/c1-12(2)30-19-24-16(20(21,22)23)9-17(25-19)29-10-13-7-5-6-8-14(13)15(11-27-3)18(26)28-4/h5-9,11-12H,10H2,1-4H3/b15-11+", "iupacName": "methyl (E)-3-methoxy-2-[2-[[2-propan-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate", "pubchem": "9954185", "smiles": "CC(C)OC1=NC(=CC(=N1)OCC2=CC=CC=C2C(=COC)C(=O)OC)C(F)(F)F", "inchikey": "MXWAGQASUDSFBG-RVDMUPIBSA-N", "seeAlso": "compound:9954185", "inScheme": "conceptscheme:chemische_stof", "notation": "fluacprm", "prefLabel": "fluacrypyrim" }, { "id": "concept:MXWJVTOOROXGIU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11121-31-6", "12040-45-8", "12797-72-7", "1912-24-9", 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"dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11096-88-1", "12679-53-7", "21725-46-2" ], "formula": "C9H13ClN6", "inchi": "InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)", "iupacName": "2-[(4-chloro-6-ethylamino-1,3,5-triazin-2-yl)amino]-2-methylpropanenitrile", "pubchem": "30773", "smiles": "CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N", "inchikey": "MZZBPDKVEFVLFF-UHFFFAOYSA-N", "seeAlso": "compound:30773", "closeMatch": [ "wise:CAS_21725-46-2", "concept:MZZBPDKVEFVLFF-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_21725-46-2", "concept:MZZBPDKVEFVLFF-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_21725-46-2", "concept:MZZBPDKVEFVLFF-UHFFFAOYSA-N" ], "notation": "CNazne", "prefLabel": "cyanazine", "semanticRelation": [ "wise:CAS_21725-46-2", "concept:MZZBPDKVEFVLFF-UHFFFAOYSA-N" ] }, { "id": "concept:NATVSFWWYVJTAZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "634-93-5", "formula": "C6H4Cl3N", "inchi": "InChI=1S/C6H4Cl3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2", "iupacName": "2,4,6-Trichloroaniline", "pubchem": "12471", "smiles": "C1=C(C=C(C(=C1Cl)N)Cl)Cl", "inchikey": "NATVSFWWYVJTAZ-UHFFFAOYSA-N", "seeAlso": "compound:12471", "inScheme": "conceptscheme:chemische_stof", "notation": "246TClAn", "prefLabel": "2,4,6-trichlooraniline" }, { "id": "concept:NATWUQFQFMZVMT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1077-56-1", "formula": "C9H13NO2S", "inchi": "InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3", "iupacName": "N-Ethyl-2-methylbenzenesulfonamide", "pubchem": "14110", "smiles": "CCNS(=O)(=O)C1=CC=CC=C1C", "inchikey": "NATWUQFQFMZVMT-UHFFFAOYSA-N", "seeAlso": "compound:14110", "inScheme": "conceptscheme:chemische_stof", "notation": "C2y2C1yBensf", "prefLabel": "ethyl-2-methylbenzeensulfonamide" }, { "id": "concept:NAWDYIZEMPQZHO-NJFSPNSNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14041-44-2", "formula": "Yb", "inchi": "InChI=1S/Yb/i1+2", "iupacName": "ytterbium-175", "pubchem": "161018", "smiles": "[Yb]", "inchikey": "NAWDYIZEMPQZHO-NJFSPNSNSA-N", "seeAlso": "compound:161018", "inScheme": "conceptscheme:chemische_stof", "notation": "Yb175", "prefLabel": "ytterbium 175" }, { "id": "concept:NAWDYIZEMPQZHO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "110424-81-2", "7440-64-4" ], "formula": "Yb", "inchi": "InChI=1S/Yb", "iupacName": "YTTERBIUM", "pubchem": "23992", "smiles": "[Yb]", "inchikey": "NAWDYIZEMPQZHO-UHFFFAOYSA-N", "seeAlso": "compound:23992", "inScheme": "conceptscheme:chemische_stof", "notation": "Yb", "prefLabel": "ytterbium" }, { "id": "concept:NBBJYMSMWIIQGU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "123-38-6", "formula": "C3H6O", "inchi": "InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3", "iupacName": "propanal", "pubchem": "527", "smiles": "CCC=O", "inchikey": "NBBJYMSMWIIQGU-UHFFFAOYSA-N", "comment": "VLAREM II bijlage 4.4.2", "seeAlso": "compound:527", "altLabel": [ "propanal", "propionaldehyde" ], "inScheme": "conceptscheme:chemische_stof", "notation": "C3al", "prefLabel": "propionaldehyde" }, { "id": "concept:NBBZMDUHKWRYSZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3735-92-0", "formula": "C4H9NS2", "inchi": "InChI=1S/C4H9NS2/c1-5(2)4(6)7-3/h1-3H3", "iupacName": "methyl dimethylaminomethanedithioate", "pubchem": "19526", "smiles": "CN(C)C(=S)SC", "inchikey": "NBBZMDUHKWRYSZ-UHFFFAOYSA-N", "seeAlso": "compound:19526", "inScheme": "conceptscheme:chemische_stof", "notation": "C1yDC1yDtocb", "prefLabel": "methyl dimethyldithiocarbamaat" }, { "id": "concept:NBIIXXVUZAFLBC-UHFFFAOYSA-K", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "14265-44-2", "264888-19-9", "68891-72-5" ], "formula": "O4P-3", "inchi": "InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3", "iupacName": "phosphate", "pubchem": "1061", "smiles": "[O-]P(=O)([O-])[O-]", "inchikey": "NBIIXXVUZAFLBC-UHFFFAOYSA-K", "seeAlso": "compound:1061", "altLabel": "fosfaat", "closeMatch": [ "wise:CAS_14265-44-2", "concept:NBIIXXVUZAFLBC-UHFFFAOYSA-K" ], "exactMatch": [ "wise:CAS_14265-44-2", "concept:NBIIXXVUZAFLBC-UHFFFAOYSA-K" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_14265-44-2", "concept:NBIIXXVUZAFLBC-UHFFFAOYSA-K" ], "notation": "PO4", "prefLabel": "orthofosfaat", "semanticRelation": [ "wise:CAS_14265-44-2", "concept:NBIIXXVUZAFLBC-UHFFFAOYSA-K" ] }, { "id": "concept:NBIIXXVUZAFLBC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1339-32-8", "178560-73-1", "28602-75-7", "7664-38-2", "9043-01-0", "9044-08-0", "9066-91-5" ], "formula": "H3O4P", "inchi": "InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)", "iupacName": "['Phosphoric acid', 'tetrahydroxyphosphanium']", "pubchem": "1004", "smiles": "OP(=O)(O)O", "inchikey": "NBIIXXVUZAFLBC-UHFFFAOYSA-N", "seeAlso": "compound:1004", "inScheme": "conceptscheme:chemische_stof", "notation": "H3PO4", "prefLabel": "fosforzuur" }, { "id": "concept:NBQCNZYJJMBDKY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "5902-51-2", "formula": "C9H13ClN2O2", "inchi": "InChI=1S/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14)", "iupacName": "3-tert-butyl-5-chloro-6-methyl-1H-pyrimidine-2,4-dione", "pubchem": "22188", "smiles": "CC1=C(C(=O)N(C(=O)N1)C(C)(C)C)Cl", "inchikey": "NBQCNZYJJMBDKY-UHFFFAOYSA-N", "seeAlso": "compound:22188", "inScheme": "conceptscheme:chemische_stof", "notation": "terbcl", "prefLabel": "terbacil" }, { "id": "concept:NBQNWMBBSKPBAY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "92339-11-2", "formula": "C35H44I6N6O15", "inchi": "InChI=1S/C35H44I6N6O15/c1-13(52)46(30-26(38)20(32(59)42-3-15(54)9-48)24(36)21(27(30)39)33(60)43-4-16(55)10-49)7-19(58)8-47(14(2)53)31-28(40)22(34(61)44-5-17(56)11-50)25(37)23(29(31)41)35(62)45-6-18(57)12-51/h15-19,48-51,54-58H,3-12H2,1-2H3,(H,42,59)(H,43,60)(H,44,61)(H,45,62)", "iupacName": "5-[acetyl-[3-[acetyl-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodophenyl]amino]-2-hydroxypropyl]amino]-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide", "pubchem": "3724", "smiles": "CC(=O)N(CC(CN(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)C)O)C2=C(C(=C(C(=C2I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I", "inchikey": "NBQNWMBBSKPBAY-UHFFFAOYSA-N", "seeAlso": "compound:3724", "inScheme": "conceptscheme:chemische_stof", "notation": 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"InChI=1S/C21H38N.ClH.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H;1H2/q+1;;/p-1", "iupacName": "1-hexadecylpyridin-1-ium chloride hydrate", "pubchem": "22324", "smiles": "CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.O.[Cl-]", "inchikey": "NFCRBQADEGXVDL-UHFFFAOYSA-M", "seeAlso": "compound:22324", "inScheme": "conceptscheme:chemische_stof", "notation": "1C16yprdnClH", "prefLabel": "1-hexadecylpyridinium chloride monohydraat" }, { "id": "concept:NFGXHKASABOEEW-LDRANXPESA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "134678-54-9", "208035-61-4", "208035-62-5", "36557-27-4", "40596-69-8", "41205-06-5", "52020-07-2", "65733-16-6" ], "formula": "C19H34O3", "inchi": "InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+", "iupacName": "['propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate', 'propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate']", "pubchem": "5366546", "smiles": "CC(C)OC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC", "inchikey": "NFGXHKASABOEEW-LDRANXPESA-N", "seeAlso": "compound:5366546", "inScheme": "conceptscheme:chemische_stof", "notation": "metpn", "prefLabel": "methopreen" }, { "id": "concept:NFMIMWNQWAWNDW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2163-68-0", "formula": "C8H15N5O", "inchi": "InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)", "iupacName": "4-ethylamino-6-(propan-2-ylamino)-5H-1,3,5-triazin-2-one", "pubchem": "16553", "smiles": "CCNC1=NC(=O)N=C(N1)NC(C)C", "inchikey": "NFMIMWNQWAWNDW-UHFFFAOYSA-N", "seeAlso": "compound:16553", "altLabel": "2-hydroxy-atrazine", "closeMatch": [ "wise:CAS_2163-68-0", "concept:NFMIMWNQWAWNDW-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_2163-68-0", "concept:NFMIMWNQWAWNDW-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_2163-68-0", "concept:NFMIMWNQWAWNDW-UHFFFAOYSA-N" ], "notation": "2HOxatzne", "prefLabel": "2-hydroxyatrazine", "semanticRelation": [ "wise:CAS_2163-68-0", "concept:NFMIMWNQWAWNDW-UHFFFAOYSA-N" ] }, { "id": "concept:NFQIYHPAGNZAOO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "53720-80-2", "formula": "C16H13Cl5N2", "inchi": "InChI=1S/C16H13Cl5N2/c17-11-3-1-5-13(9-11)22-7-8-23(15(22)16(19,20)21)14-6-2-4-12(18)10-14/h1-6,9-10,15H,7-8H2", "iupacName": "1,3-Bis(3-chlorophenyl)-2-(trichloromethyl)imidazolidine", "pubchem": "93289", "smiles": "C1CN(C(N1C2=CC(=CC=C2)Cl)C(Cl)(Cl)Cl)C3=CC(=CC=C3)Cl", "inchikey": "NFQIYHPAGNZAOO-UHFFFAOYSA-N", "seeAlso": "compound:93289", "inScheme": "conceptscheme:chemische_stof", "notation": "Tcfndne", "prefLabel": "trichlofenidine" }, { "id": "concept:NGAZZOYFWWSOGK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "106-35-4", "formula": "C7H14O", "inchi": "InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3", "iupacName": "Heptan-3-one", "pubchem": "7802", "smiles": "CCCCC(=O)CC", "inchikey": "NGAZZOYFWWSOGK-UHFFFAOYSA-N", "seeAlso": "compound:7802", "inScheme": "conceptscheme:chemische_stof", "notation": "3C7on", "prefLabel": "3-heptanon" }, { "id": "concept:NGBBVGZWCFBOGO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "4764-17-4", "formula": "C10H13NO2", "inchi": "InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3", "iupacName": "1-(1,3-benzodioxol-5-yl)propan-2-amine", "pubchem": "1614", "smiles": "CC(CC1=CC2=C(C=C1)OCO2)N", "inchikey": "NGBBVGZWCFBOGO-UHFFFAOYSA-N", "seeAlso": "compound:1614", "inScheme": "conceptscheme:chemische_stof", "notation": "34C1yeDoxafA", "prefLabel": "3,4-methyleendioxyamfetamine" }, { "id": "concept:NHDHVHZZCFYRSB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "126040-81-1", "95737-68-1" ], "formula": "C20H19NO3", "inchi": "InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3", "iupacName": "2-[1-[4-(phenoxy)phenoxy]propan-2-yloxy]pyridine", "pubchem": "91753", "smiles": "CC(COC1=CC=C(C=C1)OC2=CC=CC=C2)OC3=CC=CC=N3", "inchikey": "NHDHVHZZCFYRSB-UHFFFAOYSA-N", "seeAlso": "compound:91753", "inScheme": "conceptscheme:chemische_stof", "notation": "pyrpxfn", "prefLabel": "pyriproxyfen" }, { "id": "concept:NHGXDBSUJJNIRV-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1112-67-0", "25147-59-5" ], "formula": "C16H36ClN", "inchi": "InChI=1S/C16H36N.ClH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1", "iupacName": "tetrabutylazanium chloride", "pubchem": "70681", "smiles": "CCCC[N+](CCCC)(CCCC)CCCC.[Cl-]", "inchikey": "NHGXDBSUJJNIRV-UHFFFAOYSA-M", "seeAlso": "compound:70681", "inScheme": "conceptscheme:chemische_stof", "notation": "T4C4yNH4Cl", "prefLabel": "tetrabutylammoniumchloride" }, { "id": "concept:NHLUYCJZUXOUBX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "18435-45-5", "27400-77-7" ], "formula": "C19H38", "inchi": "InChI=1S/C19H38/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3H,1,4-19H2,2H3", "iupacName": "Nonadec-1-ene", "pubchem": "29075", "smiles": "CCCCCCCCCCCCCCCCCC=C", "inchikey": "NHLUYCJZUXOUBX-UHFFFAOYSA-N", "seeAlso": "compound:29075", "inScheme": "conceptscheme:chemische_stof", "notation": "1C19e", "prefLabel": "1-nonadeceen" }, { "id": "concept:NHNBFGGVMKEFGY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "14797-55-8", "84145-82-4" ], "formula": "NO3-", "inchi": "InChI=1S/NO3/c2-1(3)4/q-1", "iupacName": "['NITRATE', 'azonic acid']", "pubchem": "943", "smiles": "[N+](=O)([O-])[O-]", "inchikey": "NHNBFGGVMKEFGY-UHFFFAOYSA-N", "seeAlso": "compound:943", "closeMatch": [ "wise:CAS_14797-55-8", "concept:NHNBFGGVMKEFGY-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_14797-55-8", "concept:NHNBFGGVMKEFGY-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_14797-55-8", "concept:NHNBFGGVMKEFGY-UHFFFAOYSA-N" ], "notation": "NO3", "prefLabel": "nitraat", "semanticRelation": [ "wise:CAS_14797-55-8", "concept:NHNBFGGVMKEFGY-UHFFFAOYSA-N" ] }, { "id": "concept:NHOWDZOIZKMVAI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "162707-16-6", "60168-88-9" ], "formula": "C17H12Cl2N2O", "inchi": "InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H", "iupacName": "(2-chlorophenyl)-(4-chlorophenyl)-pyrimidin-5-ylmethanol", "pubchem": "43226", "smiles": "C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl", "inchikey": "NHOWDZOIZKMVAI-UHFFFAOYSA-N", "seeAlso": "compound:43226", "inScheme": "conceptscheme:chemische_stof", "notation": "fenarml", "prefLabel": "fenarimol" }, { "id": "concept:NHTMVDHEPJAVLT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "31921-36-5", "540-84-1" ], "formula": "C8H18", "inchi": "InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3", "iupacName": "2,2,4-Trimethylpentane", "pubchem": "10907", "smiles": "CC(C)CC(C)(C)C", "inchikey": "NHTMVDHEPJAVLT-UHFFFAOYSA-N", "seeAlso": "compound:10907", "inScheme": "conceptscheme:chemische_stof", "notation": "224TC1yC5a", "prefLabel": "2,2,4-trimethylpentaan" }, { "id": "concept:NHZLNPMOSADWGC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "59-40-5", "8027-68-7" ], "formula": "C14H12N4O2S", "inchi": "InChI=1S/C14H12N4O2S/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,15H2,(H,17,18)", "iupacName": "4-amino-N-quinoxalin-2-ylbenzenesulfonamide", "pubchem": "5338", "smiles": "C1=CC=C2C(=C1)N=CC(=N2)NS(=O)(=O)C3=CC=C(C=C3)N", "inchikey": "NHZLNPMOSADWGC-UHFFFAOYSA-N", "seeAlso": "compound:5338", "inScheme": "conceptscheme:chemische_stof", "notation": "sulfqoxlne", "prefLabel": "sulfaquinoxaline" }, { "id": "concept:NIFKBBMCXCMCAO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "208465-21-8", "formula": "C17H21N5O9S2", "inchi": "InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24)", "iupacName": "methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate", "pubchem": "11409499", "smiles": "COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC(=C2)CNS(=O)(=O)C)C(=O)OC)OC", "inchikey": "NIFKBBMCXCMCAO-UHFFFAOYSA-N", "seeAlso": "compound:11409499", "inScheme": "conceptscheme:chemische_stof", "notation": "messfrnC1y", "prefLabel": "mesosulfuron-methyl" }, { "id": "concept:NIHNNTQXNPWCJQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "2299-68-5", "84987-80-4", "86-73-7" ], "formula": "C13H10", "inchi": "InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2", "iupacName": "9H-Fluorene", "pubchem": "6853", "smiles": "C1C2=CC=CC=C2C3=CC=CC=C31", "inchikey": "NIHNNTQXNPWCJQ-UHFFFAOYSA-N", "seeAlso": "compound:6853", "closeMatch": [ "wise:CAS_86-73-7", "concept:NIHNNTQXNPWCJQ-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_86-73-7", "concept:NIHNNTQXNPWCJQ-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_86-73-7", "concept:NIHNNTQXNPWCJQ-UHFFFAOYSA-N" ], "notation": "Fle", "prefLabel": "fluoreen", "semanticRelation": [ "wise:CAS_86-73-7", "concept:NIHNNTQXNPWCJQ-UHFFFAOYSA-N" ] }, { "id": "concept:NIIPNAJXERMYOG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1741-01-1", "formula": "C3H10N2", "inchi": "InChI=1S/C3H10N2/c1-4-5(2)3/h4H,1-3H3", "iupacName": "1,1,2-trimethylhydrazine", "pubchem": "43369", "smiles": "CNN(C)C", "inchikey": "NIIPNAJXERMYOG-UHFFFAOYSA-N", "seeAlso": "compound:43369", "inScheme": "conceptscheme:chemische_stof", "notation": "TC1yhdzne", "prefLabel": "trimethylhydrazine" }, { "id": "concept:NIJJYAXOARWZEE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "117039-65-3", "99-66-1" ], "formula": "C8H16O2", "inchi": "InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)", "iupacName": "2-Propylpentanoic acid", "pubchem": "3121", "smiles": "CCCC(CCC)C(=O)O", "inchikey": 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"InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3", "iupacName": "5-Isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane", "pubchem": "169132", "smiles": "CC1(CC(CC(C1)(C)CN=C=O)N=C=O)C", "inchikey": "NIMLQBUJDJZYEJ-UHFFFAOYSA-N", "seeAlso": "compound:169132", "inScheme": "conceptscheme:chemische_stof", "notation": "ifrDiCN", "prefLabel": "isoforon diisocyanaat" }, { "id": "concept:NINIDFKCEFEMDL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "7704-34-9", "formula": "S", "inchi": "InChI=1S/S", "iupacName": "sulfur", "pubchem": "5362487", "smiles": "CC(C)NC1=NC(=NC(=N1)SC)NC(C)C", "inchikey": "NINIDFKCEFEMDL-UHFFFAOYSA-N", "seeAlso": "compound:5362487", "inScheme": "conceptscheme:chemische_stof", "notation": "S", "prefLabel": "zwavel" }, { "id": "concept:NIPDVSLAMPAWTP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "52756-54-4", "99-59-2" ], "formula": "C7H8N2O3", "inchi": "InChI=1S/C7H8N2O3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,8H2,1H3", "iupacName": "2-Methoxy-5-nitroaniline", "pubchem": "7447", "smiles": "COC1=C(C=C(C=C1)[N+](=O)[O-])N", "inchikey": "NIPDVSLAMPAWTP-UHFFFAOYSA-N", "seeAlso": "compound:7447", "inScheme": "conceptscheme:chemische_stof", "notation": "5NO2oansdne", "prefLabel": "5-nitro-ortho-anisidine" }, { "id": "concept:NIQCNGHVCWTJSM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "131-11-3", "64441-70-9" ], "formula": "C10H10O4", "inchi": "InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3", "iupacName": "dimethyl benzene-1,2-dicarboxylate", "pubchem": "8554", "smiles": "COC(=O)C1=CC=CC=C1C(=O)OC", "inchikey": "NIQCNGHVCWTJSM-UHFFFAOYSA-N", "seeAlso": "compound:8554", "closeMatch": [ "wise:CAS_131-11-3", "concept:NIQCNGHVCWTJSM-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_131-11-3", "concept:NIQCNGHVCWTJSM-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_131-11-3", "concept:NIQCNGHVCWTJSM-UHFFFAOYSA-N" ], "notation": "DC1yFt", "prefLabel": "dimethylftalaat", "semanticRelation": [ "wise:CAS_131-11-3", "concept:NIQCNGHVCWTJSM-UHFFFAOYSA-N" ] }, { "id": "concept:NIWWFAAXEMMFMS-AHCXROLUSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15757-87-6", "formula": "Cm", "inchi": "InChI=1S/Cm/i1-4", "iupacName": "curium-243", "pubchem": "105155", "smiles": "[Cm]", "inchikey": "NIWWFAAXEMMFMS-AHCXROLUSA-N", "seeAlso": "compound:105155", "inScheme": "conceptscheme:chemische_stof", "notation": "Cm243", "prefLabel": "curium 243" }, { "id": "concept:NIWWFAAXEMMFMS-IGMARMGPSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15758-32-4", "formula": "Cm", "inchi": "InChI=1S/Cm/i1+0", "iupacName": "curium-247", "pubchem": "167403", "smiles": "[Cm]", "inchikey": "NIWWFAAXEMMFMS-IGMARMGPSA-N", "seeAlso": "compound:167403", "inScheme": "conceptscheme:chemische_stof", "notation": "Cm247", "prefLabel": "curium 247" }, { "id": "concept:NIWWFAAXEMMFMS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "7440-51-9", "formula": "Cm", "inchi": "InChI=1S/Cm", "iupacName": "CURIUM", "pubchem": "23979", "smiles": "[Cm]", "inchikey": "NIWWFAAXEMMFMS-UHFFFAOYSA-N", "seeAlso": "compound:23979", "inScheme": "conceptscheme:chemische_stof", "notation": "Cm", "prefLabel": "curium" }, { "id": "concept:NIWWFAAXEMMFMS-YPZZEJLDSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15621-76-8", "formula": "Cm", "inchi": "InChI=1S/Cm/i1-2", "iupacName": "curium-245", "pubchem": "167319", "smiles": "[Cm]", "inchikey": "NIWWFAAXEMMFMS-YPZZEJLDSA-N", "seeAlso": "compound:167319", "inScheme": "conceptscheme:chemische_stof", "notation": "Cm245", "prefLabel": "curium 245" }, { "id": "concept:NIXOWILDQLNWCW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "101360-15-0", "104922-39-6", "105913-47-1", "11132-69-7", "125857-68-3", "165724-08-3", "174594-09-3", "25987-55-7", "29862-29-1", "37241-23-9", "39341-22-5", "51142-25-7", "54182-57-9", "54578-44-8", "54990-82-8", "55927-87-2", "56747-65-0", "59233-19-1", "65742-16-7", "71767-27-6", "71767-28-7", "79-10-7", "81031-52-9", "82446-45-5", "87913-02-8", "88650-89-9", "9003-03-6", "9007-20-9" ], "formula": "C3H4O2", "inchi": "InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)", "iupacName": "prop-2-enoic acid", "pubchem": "6581", "smiles": "C=CC(=O)O", "inchikey": "NIXOWILDQLNWCW-UHFFFAOYSA-N", "comment": "VLAREM II bijlage 4.4.2", "seeAlso": "compound:6581", "altLabel": [ "2-propeenzuur", "acrylzuur" ], "inScheme": "conceptscheme:chemische_stof", "notation": "2C3ezr", "prefLabel": "acrylzuur" }, { "id": "concept:NIXXQNOQHKNPEJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "150114-71-9", "formula": "C6H4Cl2N2O2", "inchi": "InChI=1S/C6H4Cl2N2O2/c7-3-1-2(9)4(8)5(10-3)6(11)12/h1H,(H2,9,10)(H,11,12)", "iupacName": "4-amino-3,6-dichloropyridine-2-carboxylic acid", "pubchem": "213012", "smiles": "C1=C(C(=C(N=C1Cl)C(=O)O)Cl)N", "inchikey": "NIXXQNOQHKNPEJ-UHFFFAOYSA-N", "seeAlso": "compound:213012", "inScheme": "conceptscheme:chemische_stof", "notation": "Aoprld", "prefLabel": "aminopyralid" }, { "id": "concept:NJCBUSHGCBERSK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "678-26-2", "formula": "C5F12", "inchi": "InChI=1S/C5F12/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)17", "iupacName": "1,1,1,2,2,3,3,4,4,5,5,5-dodecafluoropentane", "pubchem": "12675", "smiles": "C(C(C(F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F", "inchikey": "NJCBUSHGCBERSK-UHFFFAOYSA-N", "seeAlso": "compound:12675", "altLabel": "perfluorpentaan", "definition": "Dodecafluorpentaan is pentaan waarin alle waterstofatomen zijn vervangen door fluorverbindingen. Het is een fluorkoolstof en een fluoralkaan. Het is afgeleid van een hydride van een pentaan.", "inScheme": "conceptscheme:chemische_stof", "notation": "C5F12", "note": "Dodecafluorpentaan is pentaan waarin alle waterstofatomen zijn vervangen door fluorverbindingen. Het is een fluorkoolstof en een fluoralkaan. Het is afgeleid van een hydride van een pentaan.", "prefLabel": "dodecafluorpentaan" }, { "id": "concept:NJIZUWGMNCUKGU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "127-74-2", "5572-57-6" ], "formula": "C12H12N4O3S", "inchi": "InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16)", "iupacName": "N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide", "pubchem": "64952", "smiles": "CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=N2", "inchikey": "NJIZUWGMNCUKGU-UHFFFAOYSA-N", "seeAlso": "compound:64952", "altLabel": "N(4)-acetylsulfadiazine", "inScheme": "conceptscheme:chemische_stof", "notation": "N4actsfdazne", "prefLabel": "n(4)-acetylsulfadiazine" }, { "id": "concept:NJKDOADNQSYQEV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "78649-41-9", "formula": "C17H22I3N3O8", "inchi": "InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)", "iupacName": "N,N'-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-methylamino]-2,4,6-triiodobenzene-1,3-dicarboxamide", "pubchem": "3731", "smiles": "CN(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)CO", "inchikey": "NJKDOADNQSYQEV-UHFFFAOYSA-N", "seeAlso": "compound:3731", "inScheme": "conceptscheme:chemische_stof", "notation": "jompl", "prefLabel": "jomeprol" }, { "id": "concept:NJMYODHXAKYRHW-DVZOWYKESA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "2709-56-0", "53772-82-0" ], "formula": "C23H25F3N2OS", "inchi": "InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5-", "iupacName": "2-[4-[(3Z)-3-[2-(Trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol", "pubchem": "5281881", "smiles": "C1CN(CCN1CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO", "inchikey": "NJMYODHXAKYRHW-DVZOWYKESA-N", "seeAlso": "compound:5281881", "inScheme": "conceptscheme:chemische_stof", "notation": "fluptxl", "prefLabel": "flupentixol" }, { "id": "concept:NJPPVKZQTLUDBO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "116714-46-6", "formula": "C17H9ClF8N2O4", "inchi": "InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)", "iupacName": "N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide", "pubchem": "93541", "smiles": "C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F", "inchikey": "NJPPVKZQTLUDBO-UHFFFAOYSA-N", "seeAlso": "compound:93541", "inScheme": "conceptscheme:chemische_stof", "notation": "novlrn", "prefLabel": "novaluron" }, { "id": "concept:NJVHCUNZAMFQNA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "135-20-6", "148-97-0", "21255-91-4", "7564-70-7" ], "formula": "C6H9N3O2", "inchi": "InChI=1S/C6H6N2O2.H3N/c9-7-8(10)6-4-2-1-3-5-6;/h1-5,10H;1H3", "iupacName": "azane; N-hydroxy-N-phenylnitrous amide", "pubchem": "8664", "smiles": "C1=CC=C(C=C1)N(N=O)O.N", "inchikey": "NJVHCUNZAMFQNA-UHFFFAOYSA-N", "seeAlso": "compound:8664", "inScheme": "conceptscheme:chemische_stof", "notation": "cupfrn", "prefLabel": "cupferron" }, { "id": "concept:NJVOZLGKTAPUTQ-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "639-58-7", "formula": "0", "inchi": "InChI=1S/3C6H5.Cl.Sn/c3*1-2-4-6-5-3-1;;/h3*1-5H;;", "iupacName": "chloro-tri(phenyl)stannane", "smiles": "0", "inchikey": "NJVOZLGKTAPUTQ-UHFFFAOYSA-M", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "trifenyltinchloride" }, { "id": "concept:NKANXQFJJICGDU-QPLCGJKRSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "10540-29-1", "formula": "C26H29NO", "inchi": "InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-", "iupacName": "2-[4-[(Z)-1,2-di(phenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine", "pubchem": "2733526", "smiles": "CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3", "inchikey": "NKANXQFJJICGDU-QPLCGJKRSA-N", "seeAlso": "compound:2733526", "inScheme": "conceptscheme:chemische_stof", "notation": "tamxfn", "prefLabel": "tamoxifen" }, { "id": "concept:NKDDWNXOKDWJAK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "109-87-5", "formula": "C3H8O2", "inchi": "InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3", "iupacName": "Dimethoxymethane", "pubchem": "8020", "smiles": "COCOC", "inchikey": "NKDDWNXOKDWJAK-UHFFFAOYSA-N", "seeAlso": "compound:8020", "inScheme": "conceptscheme:chemische_stof", "notation": "DC1oxC1a", "prefLabel": "dimethoxymethaan" }, { "id": "concept:NKNFWVNSBIXGLL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "110895-43-7", "112143-82-5" ], "formula": "C13H22N4O3S", "inchi": "InChI=1S/C13H22N4O3S/c1-7-20-9(18)8-21-11-14-10(13(2,3)4)15-17(11)12(19)16(5)6/h7-8H2,1-6H3", "iupacName": "ethyl 2-[[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]sulfanyl]acetate", "pubchem": "86306", "smiles": "CCOC(=O)CSC1=NC(=NN1C(=O)N(C)C)C(C)(C)C", "inchikey": "NKNFWVNSBIXGLL-UHFFFAOYSA-N", "seeAlso": "compound:86306", "inScheme": "conceptscheme:chemische_stof", "notation": "Tazmt", "prefLabel": "triazamaat" }, { "id": "concept:NKRVGWFEFKCZAP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "27247-96-7", "formula": "C8H17NO3", "inchi": "InChI=1S/C8H17NO3/c1-3-5-6-8(4-2)7-12-9(10)11/h8H,3-7H2,1-2H3", "iupacName": "2-Ethylhexyl nitrate", "pubchem": "62823", "smiles": "CCCCC(CC)CO[N+](=O)[O-]", "inchikey": "NKRVGWFEFKCZAP-UHFFFAOYSA-N", "seeAlso": "compound:62823", "inScheme": "conceptscheme:chemische_stof", "notation": "2C2yC6yNO3", "prefLabel": "2-ethylhexylnitraat" }, { "id": "concept:NKTOLZVEWDHZMU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "145929-31-3", "50356-12-2", "95-87-4" ], "formula": "C8H10O", "inchi": "InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3", "iupacName": "2,5-Dimethylphenol", "pubchem": "7267", "smiles": "CC1=CC(=C(C=C1)C)O", "inchikey": "NKTOLZVEWDHZMU-UHFFFAOYSA-N", "seeAlso": "compound:7267", "closeMatch": [ "wise:CAS_95-87-4", "concept:NKTOLZVEWDHZMU-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_95-87-4", "concept:NKTOLZVEWDHZMU-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_95-87-4", "concept:NKTOLZVEWDHZMU-UHFFFAOYSA-N" ], "notation": "25DC1yFol", "prefLabel": "2,5-dimethylfenol", "semanticRelation": [ "wise:CAS_95-87-4", "concept:NKTOLZVEWDHZMU-UHFFFAOYSA-N" ] }, { "id": "concept:NLBLNZDNOSSGPW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "113172-79-5", "139598-16-6", "68928-80-3" ], "formula": "C12H3Br7O", "inchi": "InChI=1S/C12H3Br7O/c13-4-2-1-3-5(6(4)14)20-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H", "iupacName": "1,2,3,4,5-pentabromo-6-(2,3-dibromophenoxy)benzene", "pubchem": "3034400", "smiles": "C1=CC(=C(C(=C1)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br", "inchikey": "NLBLNZDNOSSGPW-UHFFFAOYSA-N", "seeAlso": "compound:3034400", "closeMatch": [ "wise:CAS_68928-80-3", "concept:NLBLNZDNOSSGPW-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_68928-80-3", "concept:NLBLNZDNOSSGPW-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_68928-80-3", "concept:NLBLNZDNOSSGPW-UHFFFAOYSA-N" ], "prefLabel": "heptabroomdifenylether", "semanticRelation": [ "wise:CAS_68928-80-3", "concept:NLBLNZDNOSSGPW-UHFFFAOYSA-N" ] }, { "id": "concept:NLHHRLWOUZZQLW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "107-13-1", "29754-21-0", "63908-52-1" ], "formula": "C3H3N", "inchi": "InChI=1S/C3H3N/c1-2-3-4/h2H,1H2", "iupacName": "prop-2-enenitrile", "pubchem": "7855", "smiles": "C=CC#N", "inchikey": "NLHHRLWOUZZQLW-UHFFFAOYSA-N", "comment": [ "VLAREM II bijlage 4.4.2", "VLAR II Art. 5.7.1.4/ Art. 5.7.7.1/Art. 5.7.13.1" ], "seeAlso": "compound:7855", "altLabel": "acrylonitril", "closeMatch": [ "wise:CAS_107-13-1", "concept:NLHHRLWOUZZQLW-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_107-13-1", "concept:NLHHRLWOUZZQLW-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_107-13-1", "concept:NLHHRLWOUZZQLW-UHFFFAOYSA-N" ], "notation": "aclntl", "prefLabel": "acrylonitrile", "semanticRelation": [ "wise:CAS_107-13-1", "concept:NLHHRLWOUZZQLW-UHFFFAOYSA-N" ] }, { "id": "concept:NLMRMVVMKCKWFL-YRNVUSSQSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "39184-27-5", "formula": "C9H18N2O3S", "inchi": "InChI=1S/C9H18N2O3S/c1-9(2,3)7(6-15(5)13)11-14-8(12)10-4/h6H2,1-5H3,(H,10,12)/b11-7+", "iupacName": "[(Z)-(3,3-dimethyl-1-methylsulfinylbutan-2-ylidene)amino] N-methylcarbamate", "pubchem": "5491759", "smiles": "CC(C)(C)C(=NOC(=O)NC)CS(=O)C", "inchikey": "NLMRMVVMKCKWFL-YRNVUSSQSA-N", "seeAlso": "compound:5491759", "inScheme": "conceptscheme:chemische_stof", "notation": "tofnSO", "prefLabel": "thiofanox-sulfoxide" }, { "id": "concept:NLXGURFLBLRZRO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "111-91-1", "formula": "C5H10Cl2O2", "inchi": "InChI=1S/C5H10Cl2O2/c6-1-3-8-5-9-4-2-7/h1-5H2", "iupacName": "1-chloro-2-(2-chloroethoxymethoxy)ethane", "pubchem": "8147", "smiles": "C(CCl)OCOCCCl", "inchikey": "NLXGURFLBLRZRO-UHFFFAOYSA-N", "seeAlso": "compound:8147", "inScheme": "conceptscheme:chemische_stof", "notation": "bis2ClC2oxC1", "prefLabel": "bis(2-chloorethoxy)methaan" }, { "id": "concept:NLXLAEXVIDQMFP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12125-02-9", "127634-24-6", "128532-42-3", "154383-48-9", "15630-61-2", "20548-08-7", "50295-88-0", "54450-56-5", "55871-05-1", "75944-36-4", "89485-84-7", "89485-85-8" ], "formula": "ClH4N", "inchi": "InChI=1S/ClH.H3N/h1H;1H3", "iupacName": "azanium chloride", "pubchem": "25517", "smiles": "[NH4+].[Cl-]", "inchikey": "NLXLAEXVIDQMFP-UHFFFAOYSA-N", "seeAlso": "compound:25517", "inScheme": "conceptscheme:chemische_stof", "notation": "NH4Cl", "prefLabel": "ammoniumchloride" }, { "id": "concept:NLYNUTMZTCLNOO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13360-45-7", "formula": "C9H10BrClN2O2", "inchi": "InChI=1S/C9H10BrClN2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)", "iupacName": "3-(4-Bromo-3-chlorophenyl)-1-methoxy-1-methylurea", "pubchem": "25912", "smiles": "CN(C(=O)NC1=CC(=C(C=C1)Br)Cl)OC", "inchikey": "NLYNUTMZTCLNOO-UHFFFAOYSA-N", "seeAlso": "compound:25912", "closeMatch": [ "wise:CAS_13360-45-7", "concept:NLYNUTMZTCLNOO-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_13360-45-7", "concept:NLYNUTMZTCLNOO-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_13360-45-7", "concept:NLYNUTMZTCLNOO-UHFFFAOYSA-N" ], "notation": "Clbmrn", "prefLabel": "chloorbromuron", "semanticRelation": [ "wise:CAS_13360-45-7", "concept:NLYNUTMZTCLNOO-UHFFFAOYSA-N" ] }, { "id": "concept:NLZUEZXRPGMBCV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "102962-45-8", "128-37-0", "42615-30-5", "50356-19-9", "50641-99-1", "52683-46-2", "53571-70-3", "58500-82-6", "83047-16-9", "950-56-1", "97123-41-6" ], "formula": "C15H24O", "inchi": "InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3", "iupacName": "2,6-ditert-butyl-4-methylphenol", "pubchem": "31404", "smiles": "CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C", "inchikey": "NLZUEZXRPGMBCV-UHFFFAOYSA-N", "seeAlso": "compound:31404", "altLabel": "butylhydroxytolueen (BHT)", "closeMatch": [ "wise:CAS_128-37-0", "concept:NLZUEZXRPGMBCV-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_128-37-0", "concept:NLZUEZXRPGMBCV-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_128-37-0", "concept:NLZUEZXRPGMBCV-UHFFFAOYSA-N" ], "notation": "BHT", "prefLabel": "butylhydroxytolueen", "semanticRelation": [ "wise:CAS_128-37-0", "concept:NLZUEZXRPGMBCV-UHFFFAOYSA-N" ] }, { "id": "concept:NMBXMBCZBXUXAM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "51249-05-9", "60327-85-7" ], "formula": "C18H38NO3P", "inchi": "InChI=1S/C18H38NO3P/c1-4-7-15-19-18(13-11-10-12-14-18)23(20,21-16-8-5-2)22-17-9-6-3/h19H,4-17H2,1-3H3", "iupacName": "N-butyl-1-dibutoxyphosphorylcyclohexan-1-amine", "pubchem": "39966", "smiles": "CCCCNC1(CCCCC1)P(=O)(OCCCC)OCCCC", "inchikey": "NMBXMBCZBXUXAM-UHFFFAOYSA-N", "seeAlso": "compound:39966", "inScheme": "conceptscheme:chemische_stof", "notation": "bumnfs", "prefLabel": "buminafos" }, { "id": "concept:NMFAMPYSJHIYMR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "19622-08-3", "19622-19-6" ], "formula": "C8H19ClN2OS", "inchi": "InChI=1S/C8H18N2OS.ClH/c1-4-12-8(11)9-6-5-7-10(2)3;/h4-7H2,1-3H3,(H,9,11);1H", "iupacName": "3-(ethylsulfanylcarbonylamino)propyl-dimethylazanium chloride", "pubchem": "29696", "smiles": "CCSC(=O)NCCC[NH+](C)C.[Cl-]", "inchikey": "NMFAMPYSJHIYMR-UHFFFAOYSA-N", "seeAlso": "compound:29696", "altLabel": "prothiocarb hydrochloride", "inScheme": "conceptscheme:chemische_stof", "notation": [ "protocHCl", "protocb" ], "prefLabel": "prothiocarb" }, { "id": "concept:NMPOSNRHZIWLLL-SSHXOBKSSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "529-38-4", "formula": "C18H23NO4", "inchi": "InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/t13?,14?,15-,16+/m0/s1", "iupacName": "ethyl (2R,3S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate", "pubchem": "65034", "smiles": "CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3", "inchikey": "NMPOSNRHZIWLLL-SSHXOBKSSA-N", "seeAlso": "compound:65034", "inScheme": "conceptscheme:chemische_stof", "notation": "cocC2ye", "prefLabel": "cocaethyleen" }, { "id": "concept:NMWSKOLWZZWHPL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2051-61-8", "formula": "C12H9Cl", "inchi": "InChI=1S/C12H9Cl/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H", "iupacName": "1-chloro-3-phenylbenzene", "pubchem": "16322", "smiles": "C1=CC=C(C=C1)C2=CC(=CC=C2)Cl", "inchikey": "NMWSKOLWZZWHPL-UHFFFAOYSA-N", "seeAlso": "compound:16322", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB2", "prefLabel": "3-chloorbifenyl" }, { "id": "concept:NNJVILVZKWQKPM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "137-58-6", "8059-42-5", "8059-66-3", "91484-71-8" ], "formula": "C14H22N2O", "inchi": "InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)", "iupacName": "2-diethylamino-N-(2,6-dimethylphenyl)acetamide", "pubchem": "3676", "smiles": "CCN(CC)CC(=O)NC1=C(C=CC=C1C)C", "inchikey": "NNJVILVZKWQKPM-UHFFFAOYSA-N", "seeAlso": "compound:3676", "inScheme": "conceptscheme:chemische_stof", "notation": "lidcine", "prefLabel": "lidocaine" }, { "id": "concept:NNKVPIKMPCQWCG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10265-92-6", "115182-35-9", "65960-97-6" ], "formula": "C2H8NO2PS", "inchi": "InChI=1S/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4)", "iupacName": "(amino-methylsulfanylphosphoryl)oxymethane", "pubchem": "4096", "smiles": "COP(=O)(N)SC", "inchikey": "NNKVPIKMPCQWCG-UHFFFAOYSA-N", "seeAlso": "compound:4096", "closeMatch": [ "wise:CAS_10265-92-6", "concept:NNKVPIKMPCQWCG-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_10265-92-6", "concept:NNKVPIKMPCQWCG-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_10265-92-6", "concept:NNKVPIKMPCQWCG-UHFFFAOYSA-N" ], "notation": "mtmdfs", "prefLabel": "methamidofos", "semanticRelation": [ "wise:CAS_10265-92-6", "concept:NNKVPIKMPCQWCG-UHFFFAOYSA-N" ] }, { "id": "concept:NNMHYFLPFNGQFZ-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "100359-37-3", "105287-10-3", "113536-69-9", "114355-16-7", "123140-08-9", "124740-94-9", "126123-84-0", "129979-04-0", "135842-81-8", "136753-34-9", "138961-78-1", "162122-62-5", "170427-67-5", "183599-07-7", "199453-47-9", "25052-79-3", "25549-84-2", "28603-11-4", "39283-05-1", "39301-03-6", "44196-70-5", "56048-09-0", "63993-69-1", "64441-46-9", "65852-59-7", "65852-60-0", "67017-21-4", "67167-12-8", "72870-55-4", "74434-55-2", "7446-81-3", "75718-67-1", "76559-77-8", "77847-76-8", "8049-78-3", "83856-16-0", "87210-28-4", "87912-58-1", "88402-97-5", "88895-33-4", "9003-01-4", "9003-04-7", "9080-35-7", "95077-68-2" ], "formula": "C3H3NaO2", "inchi": "InChI=1S/C3H4O2.Na/c1-2-3(4)5;/h2H,1H2,(H,4,5);/q;+1/p-1", "iupacName": "sodium prop-2-enoate", "pubchem": "24013", "smiles": "C=CC(=O)[O-].[Na+]", "inchikey": "NNMHYFLPFNGQFZ-UHFFFAOYSA-M", "seeAlso": "compound:24013", "inScheme": "conceptscheme:chemische_stof", "notation": "polaclt", "prefLabel": "polyacrylaat" }, { "id": "concept:NOCJXYPHIIZEHN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "98106-17-3", "formula": "C21H19F2N3O3", "inchi": "InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29)", "iupacName": "6-fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid", "pubchem": "56206", "smiles": "CN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F", "inchikey": "NOCJXYPHIIZEHN-UHFFFAOYSA-N", "seeAlso": "compound:56206", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "difloxacine" }, { "id": "concept:NOOLISFMXDJSKH-KXUCPTDWSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "2216-51-5", "89-78-1", "98167-53-4" ], "formula": "C10H20O", "inchi": "InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1", "iupacName": "(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol", "pubchem": "16666", "smiles": "CC1CCC(C(C1)O)C(C)C", "inchikey": "NOOLISFMXDJSKH-KXUCPTDWSA-N", "seeAlso": "compound:16666", "inScheme": "conceptscheme:chemische_stof", "notation": "mentl", "prefLabel": "menthol" }, { "id": "concept:NOOOMJZHMKSKBF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "23069-99-0", "formula": "C9H11NO", "inchi": "InChI=1S/C9H11NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,10,11)", "iupacName": "N-(2-phenylethyl)formamide", "pubchem": "140995", "smiles": "C1=CC=C(C=C1)CCNC=O", "inchikey": "NOOOMJZHMKSKBF-UHFFFAOYSA-N", "seeAlso": "compound:140995", "altLabel": "n-(2-fenylethyl)formamide", "inScheme": "conceptscheme:chemische_stof", "notation": "N2FyC2yfAd", "prefLabel": "N-(2-fenylethyl)formamide" }, { "id": "concept:NOQGZXFMHARMLW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1596-84-5", "1861-26-3", "74913-15-8" ], "formula": "C6H12N2O3", "inchi": "InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)", "iupacName": "4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid", "pubchem": "15331", "smiles": "CN(C)NC(=O)CCC(=O)O", "inchikey": "NOQGZXFMHARMLW-UHFFFAOYSA-N", "seeAlso": "compound:15331", "inScheme": "conceptscheme:chemische_stof", "notation": "damnzde", "prefLabel": "daminozide" }, { "id": "concept:NOWKCMXCCJGMRR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "145379-92-6", "151-56-4", "39289-19-5", "66456-64-2", "68130-98-3", "68130-99-4", "69522-69-6", "81210-07-3", "81210-08-4", "81210-09-5", "9002-98-6", "9077-52-5", "92047-44-4", "96956-22-8", "96956-23-9", "96956-24-0", "99932-76-0" ], "formula": "C2H5N", "inchi": "InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2", "iupacName": "Aziridine", "pubchem": "9033", "smiles": "C1CN1", "inchikey": "NOWKCMXCCJGMRR-UHFFFAOYSA-N", "comment": "VLAREM II bijlage 4.4.2", "seeAlso": "compound:9033", "inScheme": "conceptscheme:chemische_stof", "notation": "C2yeimne", "prefLabel": "ethyleenimine" }, { "id": "concept:NPAWGLOPXKCTCV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2719-63-3", "formula": "C18H30", "inchi": "InChI=1S/C18H30/c1-3-5-7-8-10-14-17(13-6-4-2)18-15-11-9-12-16-18/h9,11-12,15-17H,3-8,10,13-14H2,1-2H3", "iupacName": "dodecan-5-ylbenzene", "pubchem": "17630", "smiles": "CCCCCCCC(CCCC)C1=CC=CC=C1", "inchikey": "NPAWGLOPXKCTCV-UHFFFAOYSA-N", "seeAlso": "compound:17630", "inScheme": "conceptscheme:chemische_stof", "notation": "1C4yC8yBen", "prefLabel": "(1-butyloctyl)-benzeen" }, { "id": "concept:NPDACUSDTOMAMK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "106-43-4", "3327-51-3" ], "formula": "C7H7Cl", "inchi": "InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3", "iupacName": "1-Chloro-4-methylbenzene", "pubchem": "7810", "smiles": "CC1=CC=C(C=C1)Cl", "inchikey": "NPDACUSDTOMAMK-UHFFFAOYSA-N", "seeAlso": "compound:7810", "closeMatch": [ "wise:CAS_106-43-4", "concept:NPDACUSDTOMAMK-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_106-43-4", "concept:NPDACUSDTOMAMK-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_106-43-4", "concept:NPDACUSDTOMAMK-UHFFFAOYSA-N" ], "notation": "4ClTol", "prefLabel": "4-chloortolueen", "semanticRelation": [ "wise:CAS_106-43-4", "concept:NPDACUSDTOMAMK-UHFFFAOYSA-N" ] }, { "id": "concept:NPNIZCVKXVRCHF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "5756-24-1", "85931-55-1" ], "formula": "C2H6S4", "inchi": "InChI=1S/C2H6S4/c1-3-5-6-4-2/h1-2H3", "iupacName": "methyldisulfanyldisulfanylmethane", "pubchem": "79828", "smiles": "CSSSSC", "inchikey": "NPNIZCVKXVRCHF-UHFFFAOYSA-N", "seeAlso": "compound:79828", "inScheme": "conceptscheme:chemische_stof", "notation": "DC1yT4S", "prefLabel": "dimethyltetrasulfide" }, { "id": "concept:NPOJQCVWMSKXDN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1861-32-1", "65862-98-8", "87209-56-1" ], "formula": "C10H6Cl4O4", "inchi": "InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3", "iupacName": "Dimethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate", "pubchem": "2943", "smiles": "COC(=O)C1=C(C(=C(C(=C1Cl)Cl)C(=O)OC)Cl)Cl", "inchikey": "NPOJQCVWMSKXDN-UHFFFAOYSA-N", "seeAlso": "compound:2943", "inScheme": "conceptscheme:chemische_stof", "notation": "cltDC1y", "prefLabel": "chloorthal-dimethyl" }, { "id": "concept:NPPQSCRMBWNHMW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "57-53-4", "formula": "C9H18N2O4", "inchi": "InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)", "iupacName": "[2-(carbamoyloxymethyl)-2-methylpentyl] carbamate", "pubchem": "4064", "smiles": "CCCC(C)(COC(=O)N)COC(=O)N", "inchikey": "NPPQSCRMBWNHMW-UHFFFAOYSA-N", "seeAlso": "compound:4064", "inScheme": "conceptscheme:chemische_stof", "notation": "mepbmt", "prefLabel": "meprobamaat" }, { "id": "concept:NPWMZOGDXOFZIN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "4147-51-7", "formula": "C11H21N5S", "inchi": "InChI=1S/C11H21N5S/c1-6-17-11-15-9(12-7(2)3)14-10(16-11)13-8(4)5/h7-8H,6H2,1-5H3,(H2,12,13,14,15,16)", "iupacName": "6-ethylsulfanyl-N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine", "pubchem": "20105", "smiles": "CCSC1=NC(=NC(=N1)NC(C)C)NC(C)C", "inchikey": "NPWMZOGDXOFZIN-UHFFFAOYSA-N", "seeAlso": "compound:20105", "inScheme": "conceptscheme:chemische_stof", "notation": "Dprtn", "prefLabel": "dipropetryn" }, { "id": "concept:NPYPAHLBTDXSSS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "24203-36-9", "7440-09-7" ], "formula": "K+", "inchi": "InChI=1S/K/q+1", "iupacName": "potassium(+1) cation", "pubchem": "813", "smiles": "[K+]", "inchikey": "NPYPAHLBTDXSSS-UHFFFAOYSA-N", "seeAlso": "compound:813", "altLabel": "kalium", "closeMatch": [ "wise:CAS_7440-09-7", "concept:NPYPAHLBTDXSSS-UHFFFAOYSA-N", "concept:ZLMJMSJWJFRBEC-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_7440-09-7", "concept:NPYPAHLBTDXSSS-UHFFFAOYSA-N", "concept:ZLMJMSJWJFRBEC-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_7440-09-7", "concept:NPYPAHLBTDXSSS-UHFFFAOYSA-N", "concept:ZLMJMSJWJFRBEC-UHFFFAOYSA-N" ], "notation": "K+", "prefLabel": "kalium, eenwaardig", "semanticRelation": [ "wise:CAS_7440-09-7", "concept:NPYPAHLBTDXSSS-UHFFFAOYSA-N", "concept:ZLMJMSJWJFRBEC-UHFFFAOYSA-N" ] }, { "id": "concept:NQBXSWAWVZHKBZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "112-07-2", "formula": "C8H16O3", "inchi": "InChI=1S/C8H16O3/c1-3-4-5-10-6-7-11-8(2)9/h3-7H2,1-2H3", "iupacName": "2-Butoxyethyl acetate", "pubchem": "8160", "smiles": "CCCCOCCOC(=O)C", "inchikey": "NQBXSWAWVZHKBZ-UHFFFAOYSA-N", "seeAlso": "compound:8160", "inScheme": "conceptscheme:chemische_stof", "notation": "2C4oxC2yactt", "prefLabel": "2-butoxyethylacetaat" }, { "id": "concept:NQLVQOSNDJXLKG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "52888-80-9", "formula": "C14H21NOS", "inchi": "InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3", "iupacName": "S-(phenylmethyl) (dipropylamino)methanethioate", "pubchem": "62020", "smiles": "CCCN(CCC)C(=O)SCC1=CC=CC=C1", "inchikey": "NQLVQOSNDJXLKG-UHFFFAOYSA-N", "seeAlso": "compound:62020", "closeMatch": [ "wise:CAS_52888-80-9", "concept:NQLVQOSNDJXLKG-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_52888-80-9", "concept:NQLVQOSNDJXLKG-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_52888-80-9", "concept:NQLVQOSNDJXLKG-UHFFFAOYSA-N" ], "notation": "prosfcb", "prefLabel": "prosulfocarb", "semanticRelation": [ "wise:CAS_52888-80-9", "concept:NQLVQOSNDJXLKG-UHFFFAOYSA-N" ] }, { "id": "concept:NQMRYBIKMRVZLB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "135862-86-1", "593-51-1", "865-30-5" ], "formula": "CH6ClN", "inchi": "InChI=1S/CH5N.ClH/c1-2;/h2H2,1H3;1H", "iupacName": "methylazanium chloride", "pubchem": "11637", "smiles": "C[NH3+].[Cl-]", "inchikey": "NQMRYBIKMRVZLB-UHFFFAOYSA-N", "seeAlso": "compound:11637", "inScheme": "conceptscheme:chemische_stof", "notation": "C1yAeHCl", "prefLabel": "methylamine hydrochloride" }, { "id": "concept:NQPDXQQQCQDHHW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "68786-66-3", "formula": "C14H9Cl3N2OS", "inchi": "InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)", "iupacName": "6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole", "pubchem": "50248", "smiles": "CSC1=NC2=CC(=C(C=C2N1)Cl)OC3=C(C(=CC=C3)Cl)Cl", "inchikey": "NQPDXQQQCQDHHW-UHFFFAOYSA-N", "seeAlso": "compound:50248", "inScheme": "conceptscheme:chemische_stof", "notation": "Tcbdzl", "prefLabel": "triclabendazool" }, { "id": "concept:NQPDZGIKBAWPEJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "109-52-4", "12124-87-7" ], "formula": "C5H10O2", "inchi": "InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)", "iupacName": "Pentanoic acid", "pubchem": "7991", "smiles": "CCCCC(=O)O", "inchikey": "NQPDZGIKBAWPEJ-UHFFFAOYSA-N", "seeAlso": "compound:7991", "inScheme": "conceptscheme:chemische_stof", "notation": "valrazr", "prefLabel": "valeriaanzuur" }, { "id": "concept:NQQVFXUMIDALNH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1918-02-1", "formula": "C6H3Cl3N2O2", "inchi": "InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)", "iupacName": "4-Amino-3,5,6-trichloropyridine-2-carboxylic acid", "pubchem": "15965", "smiles": "C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N", "inchikey": "NQQVFXUMIDALNH-UHFFFAOYSA-N", "seeAlso": "compound:15965", "inScheme": "conceptscheme:chemische_stof", "notation": "picrm", "prefLabel": "picloram" }, { "id": "concept:NRHFWOJROOQKBK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "76-87-9", "formula": "C18H17OSn", "inchi": "InChI=1S/3C6H5.H2O.Sn/c3*1-2-4-6-5-3-1;;/h3*1-5H;1H2;", "iupacName": "tri(phenyl)tin hydrate", "pubchem": "6327657", "smiles": "C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3.O", "inchikey": "NRHFWOJROOQKBK-UHFFFAOYSA-N", "seeAlso": "compound:6327657", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "trifenyltinhydroxide" }, { "id": "concept:NRXQIUSYPAHGNM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1689-83-4", "formula": "C7H3I2NO", "inchi": "InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H", "iupacName": "4-Hydroxy-3,5-diiodobenzonitrile", "pubchem": "15530", "smiles": "C1=C(C=C(C(=C1I)O)I)C#N", "inchikey": "NRXQIUSYPAHGNM-UHFFFAOYSA-N", "seeAlso": "compound:15530", "closeMatch": [ "wise:CAS_1689-83-4", "concept:NRXQIUSYPAHGNM-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_1689-83-4", "concept:NRXQIUSYPAHGNM-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_1689-83-4", "concept:NRXQIUSYPAHGNM-UHFFFAOYSA-N" ], "notation": "iOxnl", "prefLabel": "ioxynil", "semanticRelation": [ "wise:CAS_1689-83-4", "concept:NRXQIUSYPAHGNM-UHFFFAOYSA-N" ] }, { "id": "concept:NRZWYNLTFLDQQX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "80-46-6", "formula": "C11H16O", "inchi": "InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3", "iupacName": "4-(2-methylbutan-2-yl)phenol", "pubchem": "6643", "smiles": "CCC(C)(C)C1=CC=C(C=C1)O", "inchikey": "NRZWYNLTFLDQQX-UHFFFAOYSA-N", "seeAlso": "compound:6643", "altLabel": "4-tert-pentylfenol", "inScheme": "conceptscheme:chemische_stof", "notation": "pttamFol", "prefLabel": "para-(tertiair-amyl)fenol" }, { "id": "concept:NSKIRYMHNFTRLR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "189084-64-8", "formula": "C12H5Br5O", "inchi": "InChI=1S/C12H5Br5O/c13-6-1-2-11(8(15)3-6)18-12-9(16)4-7(14)5-10(12)17/h1-5H", "iupacName": "1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene", "pubchem": "154083", "smiles": "C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2Br)Br)Br", "inchikey": "NSKIRYMHNFTRLR-UHFFFAOYSA-N", "seeAlso": "compound:154083", "altLabel": [ "2,2',4,4',6-pentabroomdifenylether (bde100)", "2,2',4,4',6-pentabroomdifenylether" ], "closeMatch": [ "wise:CAS_189084-64-8", "concept:NSKIRYMHNFTRLR-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_189084-64-8", "concept:NSKIRYMHNFTRLR-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_189084-64-8", "concept:NSKIRYMHNFTRLR-UHFFFAOYSA-N" ], "notation": "PBDE100", "prefLabel": "bde 100", "semanticRelation": [ "wise:CAS_189084-64-8", "concept:NSKIRYMHNFTRLR-UHFFFAOYSA-N" ] }, { "id": "concept:NSMUHPMZFPKNMZ-FCFLHPMBSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "519-62-0", "formula": "C55H70MgN4O6", "inchi": "InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b34-25+;/t32?,33?,36-,40-,51?;/m0./s1", "iupacName": "magnesium;methyl (21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylate", "pubchem": "11953851", "smiles": "CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5C(C(C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(C4=O)C(=O)OC)C)C=O.[Mg+2]", "inchikey": "NSMUHPMZFPKNMZ-FCFLHPMBSA-M", "seeAlso": "compound:11953851", "inScheme": "conceptscheme:chemische_stof", "notation": "CHLFb", "prefLabel": "chlorofyl-b" }, { "id": "concept:NSMZCUAVEOTJDS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "5367-28-2", "formula": "C7H6ClNO2", "inchi": "InChI=1S/C7H6ClNO2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,1H3", "iupacName": "4-chloro-2-methyl-1-nitrobenzene", "pubchem": "79329", "smiles": "CC1=C(C=CC(=C1)Cl)[N+](=O)[O-]", "inchikey": "NSMZCUAVEOTJDS-UHFFFAOYSA-N", "seeAlso": "compound:79329", "inScheme": "conceptscheme:chemische_stof", "notation": "5Cl2NO2Tol", "prefLabel": "5-chloor-2-nitrotolueen" }, { "id": "concept:NSPMIYGKQJPBQR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "116421-29-5", "25167-73-1", "27236-77-7", "288-88-0", "288-89-1", "63598-71-0" ], "formula": "C2H3N3", "inchi": "InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)", "iupacName": "1H-1,2,4-Triazole", "pubchem": "9257", "smiles": "C1=NC=NN1", "inchikey": "NSPMIYGKQJPBQR-UHFFFAOYSA-N", "seeAlso": "compound:9257", "inScheme": "conceptscheme:chemische_stof", "notation": "124Tazl", "prefLabel": "1,2,4-triazool" }, { "id": "concept:NSWAMPCUPHPTTC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "90982-32-4", "94365-91-0" ], "formula": "C15H15ClN4O6S", "inchi": "InChI=1S/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)", "iupacName": "ethyl 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate", "pubchem": "56160", "smiles": "CCOC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)Cl)OC", "inchikey": "NSWAMPCUPHPTTC-UHFFFAOYSA-N", "seeAlso": "compound:56160", "inScheme": "conceptscheme:chemische_stof", "notation": "chlormrC2y", "prefLabel": "chlorimuron-ethyl" }, { "id": "concept:NTAHCMPOMKHKEU-AATRIKPKSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "30864-28-9", "62610-77-9" ], "formula": "C7H13O5PS", "inchi": "InChI=1S/C7H13O5PS/c1-6(7(8)9-2)5-12-13(14,10-3)11-4/h5H,1-4H3/b6-5+", "iupacName": "['methyl 3-dimethoxyphosphinothioyloxy-2-methylprop-2-enoate', 'methyl (E)-3-dimethoxyphosphinothioyloxy-2-methylprop-2-enoate']", "pubchem": "3034435", "smiles": "CC(=COP(=S)(OC)OC)C(=O)OC", "inchikey": "NTAHCMPOMKHKEU-AATRIKPKSA-N", "seeAlso": "compound:3034435", "altLabel": "trans-methacrifos", "inScheme": "conceptscheme:chemische_stof", "notation": [ "methcfs", "tmethcfs" ], "prefLabel": "methacrifos" }, { "id": "concept:NTBYINQTYWZXLH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "99-54-7", "formula": "C6H3Cl2NO2", "inchi": "InChI=1S/C6H3Cl2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H", "iupacName": "1,2-Dichloro-4-nitrobenzene", "pubchem": "7443", "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])Cl)Cl", "inchikey": "NTBYINQTYWZXLH-UHFFFAOYSA-N", "seeAlso": "compound:7443", "closeMatch": [ "wise:CAS_99-54-7", "concept:NTBYINQTYWZXLH-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_99-54-7", "concept:NTBYINQTYWZXLH-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_99-54-7", "concept:NTBYINQTYWZXLH-UHFFFAOYSA-N" ], "notation": "34DClNO2Ben", "prefLabel": "3,4-dichloornitrobenzeen", "semanticRelation": [ "wise:CAS_99-54-7", "concept:NTBYINQTYWZXLH-UHFFFAOYSA-N" ] }, { "id": "concept:NTDQQZYCCIDJRK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1806-26-4", "71902-25-5" ], "formula": "C14H22O", "inchi": "InChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3", "iupacName": "4-OCTYLPHENOL", "pubchem": "15730", "smiles": "CCCCCCCCC1=CC=C(C=C1)O", "inchikey": "NTDQQZYCCIDJRK-UHFFFAOYSA-N", "seeAlso": "compound:15730", "altLabel": "octylfenol", "closeMatch": [ "wise:CAS_1806-26-4", "concept:NTDQQZYCCIDJRK-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_1806-26-4", "concept:NTDQQZYCCIDJRK-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_1806-26-4", "concept:NTDQQZYCCIDJRK-UHFFFAOYSA-N" ], "notation": "4C8yFol", "prefLabel": "4-n-octylfenol", "semanticRelation": [ "wise:CAS_1806-26-4", "concept:NTDQQZYCCIDJRK-UHFFFAOYSA-N" ] }, { "id": "concept:NTHXOOBQLCIOLC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "66108-95-0", "formula": "C19H26I3N3O9", "inchi": "InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)", "iupacName": "5-(acetyl-(2,3-dihydroxypropyl)amino)-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide", "pubchem": "3730", "smiles": "CC(=O)N(CC(CO)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I", "inchikey": "NTHXOOBQLCIOLC-UHFFFAOYSA-N", "seeAlso": "compound:3730", "inScheme": "conceptscheme:chemische_stof", "notation": "johxl", "prefLabel": "johexol" }, { "id": "concept:NTIZESTWPVYFNL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "108-10-1", "formula": "C6H12O", "inchi": "InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3", "iupacName": "4-Methylpentan-2-one", "pubchem": "7909", "smiles": "CC(C)CC(=O)C", "inchikey": "NTIZESTWPVYFNL-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2", "seeAlso": "compound:7909", "altLabel": [ "4-methyl-2-pentanon (MIBK)", "4-methyl-2-pentanon (mibk)" ], "inScheme": "conceptscheme:chemische_stof", "notation": "4C1y2C5on", "prefLabel": "4-methyl-2-pentanon" }, { "id": "concept:NTJOBXMMWNYJFB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "71675-85-9", "formula": "C17H27N3O4S", "inchi": "InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)", "iupacName": "4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide", "pubchem": "2159", "smiles": "CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC", "inchikey": "NTJOBXMMWNYJFB-UHFFFAOYSA-N", "seeAlso": "compound:2159", "inScheme": "conceptscheme:chemische_stof", "notation": "amspde", "prefLabel": "amisulpride" }, { "id": "concept:NTSLROIKFLNUIJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "104-90-5", "formula": "C8H11N", "inchi": "InChI=1S/C8H11N/c1-3-8-5-4-7(2)9-6-8/h4-6H,3H2,1-2H3", "iupacName": "5-Ethyl-2-methylpyridine", "pubchem": "7728", "smiles": "CCC1=CN=C(C=C1)C", "inchikey": "NTSLROIKFLNUIJ-UHFFFAOYSA-N", "seeAlso": "compound:7728", "inScheme": "conceptscheme:chemische_stof", "notation": "C1yC2yprdne", "prefLabel": "methylethylpyridine" }, { "id": "concept:NTUBJKOTTSFEEV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "877-09-8", "formula": "C8H6Cl4", "inchi": "InChI=1S/C8H6Cl4/c1-3-5(9)4(2)7(11)8(12)6(3)10/h1-2H3", "iupacName": "1,2,3,5-tetrachloro-4,6-dimethylbenzene", "pubchem": "70139", "smiles": "CC1=C(C(=C(C(=C1Cl)Cl)Cl)C)Cl", "inchikey": "NTUBJKOTTSFEEV-UHFFFAOYSA-N", "seeAlso": "compound:70139", "inScheme": "conceptscheme:chemische_stof", "notation": "1235T4Cl46DC", "prefLabel": "1,2,3,5-tetrachloor-4,6-dimethylbenzeen" }, { "id": "concept:NUIURNJTPRWVAP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "119-93-7", "formula": "C14H16N2", "inchi": "InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3", "iupacName": "4-(4-amino-3-methylphenyl)-2-methylaniline", "pubchem": "8413", "smiles": "CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)C)N", "inchikey": "NUIURNJTPRWVAP-UHFFFAOYSA-N", "seeAlso": "compound:8413", "inScheme": "conceptscheme:chemische_stof", "notation": "33DC1ybzdne", "prefLabel": "3,3'-dimethylbenzidine" }, { "id": "concept:NUJGJRNETVAIRJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "124-13-0", "formula": "C8H16O", "inchi": "InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3", "iupacName": "Octanal", "pubchem": "454", "smiles": "CCCCCCCC=O", "inchikey": "NUJGJRNETVAIRJ-UHFFFAOYSA-N", "seeAlso": "compound:454", "inScheme": "conceptscheme:chemische_stof", "notation": "C8al", "prefLabel": "octanal" }, { "id": "concept:NUKZAGXMHTUAFE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "106-70-7", "formula": "C7H14O2", "inchi": "InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3", "iupacName": "Methyl hexanoate", "pubchem": "7824", "smiles": "CCCCCC(=O)OC", "inchikey": "NUKZAGXMHTUAFE-UHFFFAOYSA-N", "seeAlso": "compound:7824", "inScheme": "conceptscheme:chemische_stof", "notation": "C1yC6yat", "prefLabel": "methylhexylaat" }, { "id": "concept:NUMQCACRALPSHD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "637-92-3", "formula": "C6H14O", "inchi": "InChI=1S/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3", "iupacName": "2-Ethoxy-2-methylpropane", "pubchem": "12512", "smiles": "CCOC(C)(C)C", "inchikey": "NUMQCACRALPSHD-UHFFFAOYSA-N", "seeAlso": "compound:12512", "altLabel": "ethyl-tert-butylether", "inScheme": "conceptscheme:chemische_stof", "notation": "2C2ox2C1yC3a", "prefLabel": "2-ethoxy-2-methylpropaan" }, { "id": "concept:NUNQKTCKURIZQX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "51422-54-9", "formula": "C8H18O2", "inchi": "InChI=1S/C8H18O2/c1-5-9-6-7-10-8(2,3)4/h5-7H2,1-4H3", "iupacName": "2-(2-Ethoxyethoxy)-2-methylpropane", "pubchem": "40007", "smiles": "CCOCCOC(C)(C)C", "inchikey": "NUNQKTCKURIZQX-UHFFFAOYSA-N", "seeAlso": "compound:40007", "inScheme": "conceptscheme:chemische_stof", "notation": "1tC4ox2C2oxC", "prefLabel": "1-tert-butoxy-2-ethoxyethaan" }, { "id": "concept:NUPJIGQFXCQJBK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "114311-32-9", "182636-13-1" ], "formula": "C15H19N3O4", "inchi": "InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)", "iupacName": "5-(methoxymethyl)-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid", "pubchem": "86137", "smiles": "CC(C)C1(C(=O)NC(=N1)C2=C(C=C(C=N2)COC)C(=O)O)C", "inchikey": "NUPJIGQFXCQJBK-UHFFFAOYSA-N", "seeAlso": "compound:86137", "inScheme": "conceptscheme:chemische_stof", "notation": "imzmx", "prefLabel": "imazamox" }, { "id": "concept:NURQLCJSMXZBPC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "583-58-4", "formula": "C7H9N", "inchi": "InChI=1S/C7H9N/c1-6-3-4-8-5-7(6)2/h3-5H,1-2H3", "iupacName": "3,4-Dimethylpyridine", "pubchem": "11417", "smiles": "CC1=C(C=NC=C1)C", "inchikey": "NURQLCJSMXZBPC-UHFFFAOYSA-N", "seeAlso": "compound:11417", "inScheme": "conceptscheme:chemische_stof", "notation": "34DC1yprdne", "prefLabel": "3,4-dimethylpyridine" }, { "id": "concept:NUVBSKCKDOMJSU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "120-47-8", "formula": "C9H10O3", "inchi": "InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3", "iupacName": "Ethyl 4-hydroxybenzoate", "pubchem": "8434", "smiles": "CCOC(=O)C1=CC=C(C=C1)O", "inchikey": "NUVBSKCKDOMJSU-UHFFFAOYSA-N", "seeAlso": "compound:8434", "inScheme": "conceptscheme:chemische_stof", "notation": "C2y4HOxbzat", "prefLabel": "ethyl-4-hydroxybenzoaat" }, { "id": "concept:NVGOPFQZYCNLDU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "27314-13-2", "formula": "C12H9ClF3N3O", "inchi": "InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3", "iupacName": "4-chloro-5-methylamino-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one", "pubchem": "33775", "smiles": "CNC1=C(C(=O)N(N=C1)C2=CC=CC(=C2)C(F)(F)F)Cl", "inchikey": "NVGOPFQZYCNLDU-UHFFFAOYSA-N", "seeAlso": "compound:33775", "inScheme": "conceptscheme:chemische_stof", "notation": "norfrzn", "prefLabel": "norflurazon" }, { "id": "concept:NVHBFHMWJJMQTG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "4536-87-2", "formula": "C17H28", "inchi": "InChI=1S/C17H28/c1-3-5-6-7-8-10-13-16(4-2)17-14-11-9-12-15-17/h9,11-12,14-16H,3-8,10,13H2,1-2H3", "iupacName": "undecan-3-ylbenzene", "pubchem": "20655", "smiles": "CCCCCCCCC(CC)C1=CC=CC=C1", "inchikey": "NVHBFHMWJJMQTG-UHFFFAOYSA-N", "seeAlso": "compound:20655", "inScheme": "conceptscheme:chemische_stof", "notation": "1C2yC9yBen", "prefLabel": "(1-ethylnonyl)-benzeen" }, { "id": "concept:NVKAWKQGWWIWPM-ABEVXSGRSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12040-51-6", "28801-96-9", "521-18-6" ], "formula": "C19H30O2", "inchi": "InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1", "iupacName": "(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one", "pubchem": "10635", "smiles": "CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)C", "inchikey": "NVKAWKQGWWIWPM-ABEVXSGRSA-N", "seeAlso": "compound:10635", "inScheme": "conceptscheme:chemische_stof", "notation": "DHT", "prefLabel": "dihydrotestosterone" }, { "id": "concept:NWBJYWHLCVSVIJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1214-39-7", "124786-41-0", "3458-19-3" ], "formula": "C12H11N5", "inchi": "InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)", "iupacName": "N-(phenylmethyl)-7H-purin-6-amine", "pubchem": "62389", "smiles": "C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3", "inchikey": "NWBJYWHLCVSVIJ-UHFFFAOYSA-N", "seeAlso": "compound:62389", "inScheme": "conceptscheme:chemische_stof", "notation": "benzadnne", "prefLabel": "benzyladenine" }, { "id": "concept:NWESJZZPAJGHRZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "89-60-1", "formula": "C7H6ClNO2", "inchi": "InChI=1S/C7H6ClNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3", "iupacName": "1-Chloro-4-methyl-2-nitrobenzene", "pubchem": "6976", "smiles": "CC1=CC(=C(C=C1)Cl)[N+](=O)[O-]", "inchikey": "NWESJZZPAJGHRZ-UHFFFAOYSA-N", "seeAlso": "compound:6976", "inScheme": "conceptscheme:chemische_stof", "notation": "4Cl3NO2Tol", "prefLabel": "4-chloor-3-nitrotolueen" }, { "id": "concept:NWIUTZDMDHAVTP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "63659-18-7", "formula": "C18H29NO3", "inchi": "InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3", "iupacName": "1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol", "pubchem": "2369", "smiles": "CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O", "inchikey": "NWIUTZDMDHAVTP-UHFFFAOYSA-N", "seeAlso": "compound:2369", "inScheme": "conceptscheme:chemische_stof", "notation": "betxll", "prefLabel": "betaxolol" }, { "id": "concept:NWLUZGJDEZBBRH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "126753-03-5", "4016-14-2" ], "formula": "C6H12O2", "inchi": "InChI=1S/C6H12O2/c1-5(2)7-3-6-4-8-6/h5-6H,3-4H2,1-2H3", "iupacName": "2-(propan-2-yloxymethyl)oxirane", "pubchem": "19920", "smiles": "CC(C)OCC1CO1", "inchikey": "NWLUZGJDEZBBRH-UHFFFAOYSA-N", "seeAlso": "compound:19920", "inScheme": "conceptscheme:chemische_stof", "notation": "iC3yDgcdE", "prefLabel": "iso-propylglycidylether" }, { "id": "concept:NWWZPOKUUAIXIW-DHZHZOJOSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "153719-23-4", "formula": "C8H10ClN5O3S", "inchi": "InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+", "iupacName": "['(NE)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide', 'N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide']", "pubchem": "5821911", "smiles": "CN1COCN(C1=N[N+](=O)[O-])CC2=CN=C(S2)Cl", "inchikey": "NWWZPOKUUAIXIW-DHZHZOJOSA-N", "seeAlso": "compound:5821911", "closeMatch": [ "wise:CAS_153719-23-4", "concept:NWWZPOKUUAIXIW-DHZHZOJOSA-N" ], "exactMatch": [ "wise:CAS_153719-23-4", "concept:NWWZPOKUUAIXIW-DHZHZOJOSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_153719-23-4", "concept:NWWZPOKUUAIXIW-DHZHZOJOSA-N" ], "notation": "thiamtxm", "prefLabel": "thiamethoxam", "semanticRelation": [ "wise:CAS_153719-23-4", "concept:NWWZPOKUUAIXIW-DHZHZOJOSA-N" ] }, { "id": "concept:NXXYKOUNUYWIHA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1300-71-6", "25134-01-4", "28449-96-9", "50356-22-4", "576-26-1" ], "formula": "C8H10O", "inchi": "InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3", "iupacName": "2,6-Dimethylphenol", "pubchem": "11335", "smiles": "CC1=C(C(=CC=C1)C)O", "inchikey": "NXXYKOUNUYWIHA-UHFFFAOYSA-N", "seeAlso": "compound:11335", "closeMatch": [ "wise:CAS_576-26-1", "concept:NXXYKOUNUYWIHA-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_576-26-1", "concept:NXXYKOUNUYWIHA-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_576-26-1", "concept:NXXYKOUNUYWIHA-UHFFFAOYSA-N" ], "notation": "26DC1yFol", "prefLabel": "2,6-dimethylfenol", "semanticRelation": [ "wise:CAS_576-26-1", "concept:NXXYKOUNUYWIHA-UHFFFAOYSA-N" ] }, { "id": "concept:NYNKJVPRTLBJNQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2372-82-9", "formula": "C18H41N3", "inchi": "InChI=1S/C18H41N3/c1-2-3-4-5-6-7-8-9-10-11-16-21(17-12-14-19)18-13-15-20/h2-20H2,1H3", "iupacName": "N-(3-Aminopropyl)-N-dodecylpropane-1,3-diamine", "pubchem": "75407", "smiles": "CCCCCCCCCCCCN(CCCN)CCCN", "inchikey": "NYNKJVPRTLBJNQ-UHFFFAOYSA-N", "seeAlso": "compound:75407", "altLabel": "N-(3-aminopropyl)-N-dodecylpropaan-1,3-diamine", "inScheme": "conceptscheme:chemische_stof", "notation": "N3AoC3yN12yC", "prefLabel": "n-(3-aminopropyl)-n-dodecylpropaan-1,3-diamine" }, { "id": "concept:NYOKZHDTNBDPOB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12407-86-2", "2655-15-4", "58784-13-7" ], "formula": "C11H15NO2", "inchi": "InChI=1S/C11H15NO2/c1-7-5-8(2)9(3)10(6-7)14-11(13)12-4/h5-6H,1-4H3,(H,12,13)", "iupacName": "(2,3,5-trimethylphenyl) N-methylcarbamate", "pubchem": "25550", "smiles": "CC1=CC(=C(C(=C1)OC(=O)NC)C)C", "inchikey": "NYOKZHDTNBDPOB-UHFFFAOYSA-N", "seeAlso": "compound:25550", "altLabel": "2,3,5-trimethacarb", "inScheme": "conceptscheme:chemische_stof", "notation": [ "235Tmtcb", "landn" ], "prefLabel": "landrin" }, { "id": "concept:NYOXRYYXRWJDKP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "601-57-0", "formula": "C27H44O", "inchi": "InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3", "iupacName": "10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one", "pubchem": "440", "smiles": "CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C", "inchikey": "NYOXRYYXRWJDKP-UHFFFAOYSA-N", "seeAlso": "compound:440", "inScheme": "conceptscheme:chemische_stof", "notation": "chole4e3on", "prefLabel": "cholest-4-en-3-one" }, { "id": "concept:NYPJDWWKZLNGGM-BJKOFHAPSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "66230-04-4", "67890-40-8", "72650-28-3" ], "formula": "C25H22ClNO3", "inchi": "InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3/t23-,24+/m0/s1", "iupacName": "[(R)-cyano-[3-(phenoxy)phenyl]methyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate", "pubchem": "5361514", "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "inchikey": "NYPJDWWKZLNGGM-BJKOFHAPSA-N", "seeAlso": "compound:5361514", "inScheme": "conceptscheme:chemische_stof", "notation": "esfvlrt", "prefLabel": "esfenvaleraat" }, { "id": "concept:NYPJDWWKZLNGGM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "131641-62-8", "51630-58-1", "66267-77-4", "67614-32-8", "67614-33-9" ], "formula": "C25H22ClNO3", "inchi": "InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3", "iupacName": "[cyano-[3-(phenoxy)phenyl]methyl] 2-(4-chlorophenyl)-3-methylbutanoate", "pubchem": "3347", "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "inchikey": "NYPJDWWKZLNGGM-UHFFFAOYSA-N", "seeAlso": "compound:3347", "inScheme": "conceptscheme:chemische_stof", "notation": "fenvlrt", "prefLabel": "fenvaleraat" }, { "id": "concept:NYQDCVLCJXRDSK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12778-41-5", "12778-42-6", "2104-96-3" ], "formula": "C8H8BrCl2O3PS", "inchi": "InChI=1S/C8H8BrCl2O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3", "iupacName": "(4-bromo-2,5-dichlorophenoxy)-dimethoxy-sulfanylidenephosphorane", "pubchem": "16422", "smiles": "COP(=S)(OC)OC1=CC(=C(C=C1Cl)Br)Cl", "inchikey": "NYQDCVLCJXRDSK-UHFFFAOYSA-N", "seeAlso": "compound:16422", "altLabel": [ "bromofos-methyl", "methylbromofos" ], "closeMatch": [ "wise:CAS_2104-96-3", "concept:NYQDCVLCJXRDSK-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_2104-96-3", "concept:NYQDCVLCJXRDSK-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_2104-96-3", "concept:NYQDCVLCJXRDSK-UHFFFAOYSA-N" ], "notation": "C1yBrfs", "prefLabel": "bromophos", "semanticRelation": [ "wise:CAS_2104-96-3", "concept:NYQDCVLCJXRDSK-UHFFFAOYSA-N" ] }, { "id": "concept:NYRMIJKDBAQCHC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "96525-23-4", "formula": "C18H14F3NO2", "inchi": "InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3", "iupacName": "5-methylamino-2-phenyl-4-[3-(trifluoromethyl)phenyl]furan-3-one", "pubchem": "91755", "smiles": "CNC1=C(C(=O)C(O1)C2=CC=CC=C2)C3=CC(=CC=C3)C(F)(F)F", "inchikey": "NYRMIJKDBAQCHC-UHFFFAOYSA-N", "seeAlso": "compound:91755", "inScheme": "conceptscheme:chemische_stof", "notation": "flrtmn", "prefLabel": "flurtamon" }, { "id": "concept:NZMAJUHVSZBJHL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "761-65-9", "formula": "C9H19NO", "inchi": "InChI=1S/C9H19NO/c1-3-5-7-10(9-11)8-6-4-2/h9H,3-8H2,1-2H3", "iupacName": "N,N-DIBUTYLFORMAMIDE", "pubchem": "12975", "smiles": "CCCCN(CCCC)C=O", "inchikey": "NZMAJUHVSZBJHL-UHFFFAOYSA-N", "seeAlso": "compound:12975", "altLabel": "N,N-dibutylformamide", "inScheme": "conceptscheme:chemische_stof", "notation": "NNDC4yfAd", "prefLabel": "n,n-dibutylformamide" }, { "id": "concept:NZNRRXXETLSZRO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "500-28-7", "formula": "C8H9ClNO5PS", "inchi": "InChI=1S/C8H9ClNO5PS/c1-13-16(17,14-2)15-6-3-4-8(10(11)12)7(9)5-6/h3-5H,1-2H3", "iupacName": "(3-chloro-4-nitrophenoxy)-dimethoxy-sulfanylidenephosphorane", "pubchem": "10372", "smiles": "COP(=S)(OC)OC1=CC(=C(C=C1)[N+](=O)[O-])Cl", "inchikey": "NZNRRXXETLSZRO-UHFFFAOYSA-N", "seeAlso": "compound:10372", "inScheme": "conceptscheme:chemische_stof", "notation": "Clton", "prefLabel": "chloorthion" }, { "id": "concept:NZOWVZVFSVRNOR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "56073-07-5", "formula": "C31H24O3", "inchi": "InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,33H,18-19H2", "iupacName": "2-hydroxy-3-[3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-4-one", "pubchem": "41735", "smiles": "C1C(CC2=CC=CC=C2C1C3=C(OC4=CC=CC=C4C3=O)O)C5=CC=C(C=C5)C6=CC=CC=C6", "inchikey": "NZOWVZVFSVRNOR-UHFFFAOYSA-N", "seeAlso": "compound:41735", "inScheme": "conceptscheme:chemische_stof", "notation": "Dfncm", "prefLabel": "difenacoum" }, { "id": "concept:NZUPFZNVGSWLQC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "52434-90-9", "formula": "C12H15Br6N3O3", "inchi": "InChI=1S/C12H15Br6N3O3/c13-1-7(16)4-19-10(22)20(5-8(17)2-14)12(24)21(11(19)23)6-9(18)3-15/h7-9H,1-6H2", "iupacName": "1,3,5-tris(2,3-dibromopropyl)-1,3,5-triazinane-2,4,6-trione", "pubchem": "103634", "smiles": "C(C(CBr)Br)N1C(=O)N(C(=O)N(C1=O)CC(CBr)Br)CC(CBr)Br", "inchikey": "NZUPFZNVGSWLQC-UHFFFAOYSA-N", "seeAlso": "compound:103634", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "tris(dibroompropyl)isocyanuraat" }, { "id": "concept:NZUPQBVDIWCPBX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "57117-42-7", "57117-43-8" ], "formula": "C12H3Cl5O", "inchi": "InChI=1S/C12H3Cl5O/c13-5-2-1-4-8-7(18-12(4)10(5)16)3-6(14)9(15)11(8)17/h1-3H", "iupacName": "1,2,3,6,7-PENTACHLORODIBENZOFURAN", "pubchem": "42139", "smiles": "C1=CC(=C(C2=C1C3=C(C(=C(C=C3O2)Cl)Cl)Cl)Cl)Cl", "inchikey": "NZUPQBVDIWCPBX-UHFFFAOYSA-N", "seeAlso": "compound:42139", "inScheme": "conceptscheme:chemische_stof", "notation": "PCDF112", "prefLabel": "2,3,4,6,7-pentachloordibenzofuraan" }, { "id": "concept:OACYKCIZDVVNJL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "765-70-8", "79299-96-0" ], "formula": "C6H8O2", "inchi": "InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h4H,2-3H2,1H3", "iupacName": "3-Methylcyclopentane-1,2-dione", "pubchem": "61209", "smiles": "CC1CCC(=O)C1=O", "inchikey": "OACYKCIZDVVNJL-UHFFFAOYSA-N", "seeAlso": "compound:61209", "inScheme": "conceptscheme:chemische_stof", "notation": "3C1y12ccC5aD", "prefLabel": "3-methyl-1,2-cyclopentaandion" }, { "id": "concept:OAICVXFJPJFONN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "7723-14-0", "formula": "P", "inchi": "InChI=1S/P", "iupacName": "Phosphorus", "pubchem": "5462309", "smiles": "[P]", "inchikey": "OAICVXFJPJFONN-UHFFFAOYSA-N", "seeAlso": "compound:5462309", "closeMatch": [ "wise:CAS_7723-14-0", "concept:OAICVXFJPJFONN-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_7723-14-0", "concept:OAICVXFJPJFONN-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_7723-14-0", "concept:OAICVXFJPJFONN-UHFFFAOYSA-N" ], "prefLabel": "fosfor", "semanticRelation": [ "wise:CAS_7723-14-0", "concept:OAICVXFJPJFONN-UHFFFAOYSA-N" ] }, { "id": "concept:OAKJQQAXSVQMHS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "119775-10-9", "302-01-2", "31886-26-7", "37836-27-4", "634-62-8", "75013-58-0" ], "formula": "H4N2", "inchi": "InChI=1S/H4N2/c1-2/h1-2H2", "iupacName": "Hydrazine", "pubchem": "9321", "smiles": "NN", "inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N", "comment": "VLAREM II bijlage 4.4.2", "seeAlso": "compound:9321", "altLabel": "hydrazine", "inScheme": "conceptscheme:chemische_stof", "notation": "hydzne", "prefLabel": "hydrazine" }, { "id": "concept:OAYXUHPQHDHDDZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "112-34-5", "210818-08-9" ], "formula": "C8H18O3", "inchi": "InChI=1S/C8H18O3/c1-2-3-5-10-7-8-11-6-4-9/h9H,2-8H2,1H3", "iupacName": "2-(2-Butoxyethoxy)ethanol", "pubchem": "8177", "smiles": "CCCCOCCOCCO", "inchikey": "OAYXUHPQHDHDDZ-UHFFFAOYSA-N", "seeAlso": "compound:8177", "inScheme": "conceptscheme:chemische_stof", "notation": "22C4oxC2oxC2", "prefLabel": "2-(2-butoxyethoxy)ethanol" }, { "id": "concept:OBETXYAYXDNJHR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "149-57-5", "202054-39-5", "56006-48-5", "61788-37-2", "83829-68-9" ], "formula": "C8H16O2", "inchi": "InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)", "iupacName": "2-Ethylhexanoic acid", "pubchem": "8697", "smiles": "CCCCC(CC)C(=O)O", "inchikey": "OBETXYAYXDNJHR-UHFFFAOYSA-N", "seeAlso": "compound:8697", "inScheme": "conceptscheme:chemische_stof", "notation": "2C2yC6azr", "prefLabel": "2-ethylhexaanzuur" }, { "id": "concept:OBLNWSCLAYSJJR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2797-51-5", "formula": "C10H6ClNO2", "inchi": "InChI=1S/C10H6ClNO2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H,12H2", "iupacName": "2-amino-3-chloronaphthalene-1,4-dione", "pubchem": "17748", "smiles": "C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)N", "inchikey": "OBLNWSCLAYSJJR-UHFFFAOYSA-N", "seeAlso": "compound:17748", "inScheme": "conceptscheme:chemische_stof", "notation": "quincmn", "prefLabel": "quinoclamin" }, { "id": "concept:OBNCKNCVKJNDBV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "105-54-4", "formula": "C6H12O2", "inchi": "InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3", "iupacName": "Ethyl butanoate", "pubchem": "7762", "smiles": "CCCC(=O)OCC", "inchikey": "OBNCKNCVKJNDBV-UHFFFAOYSA-N", "seeAlso": "compound:7762", "inScheme": "conceptscheme:chemische_stof", "notation": "C2ybtrt", "prefLabel": "ethylbutyraat" }, { "id": "concept:OBSZRRSYVTXPNB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12185-10-3", "51273-58-6" ], "formula": "P4", "inchi": "InChI=1S/P4/c1-2-3(1)4(1)2", "iupacName": "1,2,3,4-tetraphosphatricyclo[1.1.0.02,4]butane", "pubchem": "123286", "smiles": "P12P3P1P23", "inchikey": "OBSZRRSYVTXPNB-UHFFFAOYSA-N", "seeAlso": "compound:123286", "inScheme": "conceptscheme:chemische_stof", "notation": "P4", "prefLabel": "tetrafosfor" }, { "id": "concept:OBTWBSRJZRCYQV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2699-79-8", "formula": "F2O2S", "inchi": "InChI=1S/F2O2S/c1-5(2,3)4", "iupacName": "Sulfuryl difluoride", "pubchem": "17607", "smiles": "O=S(=O)(F)F", "inchikey": "OBTWBSRJZRCYQV-UHFFFAOYSA-N", "seeAlso": "compound:17607", "inScheme": "conceptscheme:chemische_stof", "notation": "sulfrF", "prefLabel": "sulfurylfluoride" }, { "id": "concept:OBYVIBDTOCAXSN-OCAPTIKFSA-O", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "110-96-3", "formula": "C8H20N+", "inchi": "InChI=1S/C8H19N/c1-5-7(3)9-8(4)6-2/h7-9H,5-6H2,1-4H3/p+1/t7-,8+", "iupacName": "bis[(2S)-butan-2-yl]azanium", "pubchem": "1550465", "smiles": "CCC(C)[NH2+]C(C)CC", "inchikey": "OBYVIBDTOCAXSN-OCAPTIKFSA-O", "seeAlso": "compound:1550465", "altLabel": "N,N-bis(2-methylpropyl)amine", "inScheme": "conceptscheme:chemische_stof", "notation": "NNb2C1yC3yAe", "prefLabel": "n,n-bis(2-methylpropyl)amine" }, { "id": "concept:OBYVIBDTOCAXSN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "626-23-3", "formula": "C8H19N", "inchi": "InChI=1S/C8H19N/c1-5-7(3)9-8(4)6-2/h7-9H,5-6H2,1-4H3", "iupacName": "N-butan-2-ylbutan-2-amine", "pubchem": "12277", "smiles": "CCC(C)NC(C)CC", "inchikey": "OBYVIBDTOCAXSN-UHFFFAOYSA-N", "seeAlso": "compound:12277", "altLabel": "N-(1-methylpropyl)-2-butaanamine", "inScheme": "conceptscheme:chemische_stof", "notation": "N1C1yC3y2C4a", "prefLabel": "n-(1-methylpropyl)-2-butaanamine" }, { "id": "concept:OBZIQQJJIKNWNO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "57018-04-9", "78617-09-1" ], "formula": "C9H11Cl2O3PS", "inchi": "InChI=1S/C9H11Cl2O3PS/c1-6-4-7(10)9(8(11)5-6)14-15(16,12-2)13-3/h4-5H,1-3H3", "iupacName": "(2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidenephosphorane", "pubchem": "91664", "smiles": "CC1=CC(=C(C(=C1)Cl)OP(=S)(OC)OC)Cl", "inchikey": "OBZIQQJJIKNWNO-UHFFFAOYSA-N", "seeAlso": "compound:91664", "closeMatch": [ "wise:CAS_57018-04-9", "concept:OBZIQQJJIKNWNO-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_57018-04-9", "concept:OBZIQQJJIKNWNO-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_57018-04-9", "concept:OBZIQQJJIKNWNO-UHFFFAOYSA-N" ], "notation": "tolcfsC1y", "prefLabel": "tolclofos-methyl", "semanticRelation": [ "wise:CAS_57018-04-9", "concept:OBZIQQJJIKNWNO-UHFFFAOYSA-N" ] }, { "id": "concept:OCATYIAKPYKMPG-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "7758-01-2", "formula": "BrKO3", "inchi": "InChI=1S/BrHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1", "iupacName": "POTASSIUM BROMATE", "pubchem": "24444", "smiles": "[O-]Br(=O)=O.[K+]", "inchikey": "OCATYIAKPYKMPG-UHFFFAOYSA-M", "seeAlso": "compound:24444", "inScheme": "conceptscheme:chemische_stof", "notation": "KBrO3", "prefLabel": "kaliumbromaat" }, { "id": "concept:OCBHHZMJRVXXQK-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "113497-04-4", "124548-64-7", "139-08-2", "16287-71-1", "50641-12-8", "51931-10-3", "68391-01-5", "68424-85-1", "77465-44-2" ], "formula": "C23H42ClN", "inchi": "InChI=1S/C23H42N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23;/h15-17,19-20H,4-14,18,21-22H2,1-3H3;1H/q+1;/p-1", "iupacName": "benzyl-dimethyl-tetradecylazanium chloride", "pubchem": "8755", "smiles": "CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]", "inchikey": "OCBHHZMJRVXXQK-UHFFFAOYSA-M", "seeAlso": "compound:8755", "altLabel": [ "C12-C16-alkylbenzyldimethylammoniumchloride", "c12-c16-alkylbenzyldimethylammoniumchloride" ], "inScheme": "conceptscheme:chemische_stof", "notation": [ "C12C16akbzDC", "benzDC1yC14y" ], "prefLabel": "benzyldimethyltetradecylammoniumchloride" }, { "id": "concept:OCDAWJYGVOLXGZ-VPVMAENOSA-K", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "113662-23-0", "12700-20-8", "127000-20-8" ], "formula": "C36H62GdN5O21", "inchi": "InChI=1S/C22H31N3O11.2C7H17NO5.Gd/c26-18(27)10-23(6-7-24(11-19(28)29)12-20(30)31)8-9-25(13-21(32)33)17(22(34)35)15-36-14-16-4-2-1-3-5-16;2*1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35);2*4-13H,2-3H2,1H3;/q;;;+3/p-3/t;2*4-,5+,6+,7+;/m.00./s1", "iupacName": "2-[2-[2-[bis(2-oxido-2-oxoethyl)amino]ethyl-(2-oxido-2-oxoethyl)amino]ethyl-(2-oxido-2-oxoethyl)amino]-3-phenylmethoxypropanoate; gadolinium(+3) cation; hydron; (2R,3R,4R,5S)-6-methylaminohexane-1,2,3,4,5-pentol", "pubchem": "197281", "smiles": "[H+].[H+].CNCC(C(C(C(CO)O)O)O)O.CNCC(C(C(C(CO)O)O)O)O.C1=CC=C(C=C1)COCC(C(=O)[O-])N(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]", "inchikey": "OCDAWJYGVOLXGZ-VPVMAENOSA-K", "seeAlso": "compound:197281", "inScheme": "conceptscheme:chemische_stof", "notation": "gadbzr", "prefLabel": "gadobeenzuur" }, { "id": "concept:OCHOKXCPKDPNQU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "24143-69-9", "29555-44-0", "3734-49-4", "39765-80-5", "5103-73-1" ], "formula": "C10H5Cl9", "inchi": "InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H", "iupacName": "1,3,4,5,7,8,9,10,10-nonachlorotricyclo[5.2.1.02,6]dec-8-ene", "pubchem": "19520", "smiles": "C12C(C(C(C1Cl)Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "OCHOKXCPKDPNQU-UHFFFAOYSA-N", "seeAlso": "compound:19520", "altLabel": "trans-nonachloor", "closeMatch": [ "wise:CAS_39765-80-5", "concept:OCHOKXCPKDPNQU-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_39765-80-5", "concept:OCHOKXCPKDPNQU-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_39765-80-5", "concept:OCHOKXCPKDPNQU-UHFFFAOYSA-N" ], "notation": [ "cNnCl", "tNnCl" ], "prefLabel": "cis-nonachloor", "semanticRelation": [ "wise:CAS_39765-80-5", "concept:OCHOKXCPKDPNQU-UHFFFAOYSA-N" ] }, { "id": "concept:OCJBOOLMMGQPQU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "106-46-7", "73513-56-1" ], "formula": "C6H4Cl2", "inchi": "InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H", "iupacName": "1,4-Dichlorobenzene", "pubchem": "4685", "smiles": "C1=CC(=CC=C1Cl)Cl", "inchikey": "OCJBOOLMMGQPQU-UHFFFAOYSA-N", "comment": "VLAREM II bijlage 4.4.2", "seeAlso": "compound:4685", "altLabel": "1,4-dichloorbenzeen", "closeMatch": [ "wise:CAS_106-46-7", "concept:OCJBOOLMMGQPQU-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_106-46-7", "concept:OCJBOOLMMGQPQU-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_106-46-7", "concept:OCJBOOLMMGQPQU-UHFFFAOYSA-N" ], "notation": "14DClBen", "prefLabel": "1,4-dichloorbenzeen", "semanticRelation": [ "wise:CAS_106-46-7", "concept:OCJBOOLMMGQPQU-UHFFFAOYSA-N" ] }, { "id": "concept:OCJYIGYOJCODJL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "569-65-3", "formula": "C25H27ClN2", "inchi": "InChI=1S/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3", "iupacName": "1-[(4-chlorophenyl)-phenylmethyl]-4-[(3-methylphenyl)methyl]piperazine", "pubchem": "4034", "smiles": "CC1=CC(=CC=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl", "inchikey": "OCJYIGYOJCODJL-UHFFFAOYSA-N", "seeAlso": "compound:4034", "inScheme": "conceptscheme:chemische_stof", "notation": "meczne", "prefLabel": "meclozine" }, { "id": "concept:OCKPCBLVNKHBMX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "104-51-8", "74296-32-5" ], "formula": "C10H14", "inchi": "InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3", "iupacName": "Butylbenzene", "pubchem": "7705", "smiles": "CCCCC1=CC=CC=C1", "inchikey": "OCKPCBLVNKHBMX-UHFFFAOYSA-N", "seeAlso": "compound:7705", "altLabel": "n-butylbenzeen", "closeMatch": [ "wise:CAS_104-51-8", "concept:OCKPCBLVNKHBMX-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_104-51-8", "concept:OCKPCBLVNKHBMX-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_104-51-8", "concept:OCKPCBLVNKHBMX-UHFFFAOYSA-N" ], "notation": "C4yBen", "prefLabel": "butylbenzeen", "semanticRelation": [ "wise:CAS_104-51-8", "concept:OCKPCBLVNKHBMX-UHFFFAOYSA-N" ] }, { "id": "concept:OCWLYWIFNDCWRZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "53955-81-0", "868-57-5" ], "formula": "C6H12O2", "inchi": "InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3", "iupacName": "METHYL 2-METHYLBUTANOATE", "pubchem": "13357", "smiles": "CCC(C)C(=O)OC", "inchikey": "OCWLYWIFNDCWRZ-UHFFFAOYSA-N", "seeAlso": "compound:13357", "inScheme": "conceptscheme:chemische_stof", "notation": "C1y2C1ybtrt", "prefLabel": "methyl-2-methylbutyraat" }, { "id": "concept:ODCWYMIRDDJXKW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11141-20-1", "119603-94-0", "122-34-9", "12764-71-5", "39291-64-0" ], "formula": "C7H12ClN5", "inchi": "InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)", "iupacName": "6-Chloro-N,N'-diethyl-1,3,5-triazine-2,4-diamine", "pubchem": "5216", "smiles": "CCNC1=NC(=NC(=N1)Cl)NCC", "inchikey": "ODCWYMIRDDJXKW-UHFFFAOYSA-N", "seeAlso": "compound:5216", "closeMatch": [ "wise:CAS_122-34-9", "concept:ODCWYMIRDDJXKW-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_122-34-9", "concept:ODCWYMIRDDJXKW-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_122-34-9", "concept:ODCWYMIRDDJXKW-UHFFFAOYSA-N" ], "notation": "simzne", "prefLabel": "simazine", "semanticRelation": [ "wise:CAS_122-34-9", "concept:ODCWYMIRDDJXKW-UHFFFAOYSA-N" ] }, { "id": "concept:ODINCKMPIJJUCX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "104624-96-6", "12610-14-9", "1305-78-8", "245321-52-2", "60873-85-0" ], "formula": "CaO", "inchi": "InChI=1S/Ca.O", "iupacName": "oxocalcium", "pubchem": "14778", "smiles": "O=[Ca]", "inchikey": "ODINCKMPIJJUCX-UHFFFAOYSA-N", "seeAlso": "compound:14778", "inScheme": "conceptscheme:chemische_stof", "notation": "CaO", "prefLabel": "calciumoxide" }, { "id": "concept:ODLMAHJVESYWTB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "103-65-1", "74296-31-4" ], "formula": "C9H12", "inchi": "InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3", "iupacName": "Propylbenzene", "pubchem": "7668", "smiles": "CCCC1=CC=CC=C1", "inchikey": "ODLMAHJVESYWTB-UHFFFAOYSA-N", "seeAlso": "compound:7668", "altLabel": [ "n-propylbenzeen", "propylbenzeen" ], "closeMatch": [ "wise:CAS_103-65-1", "concept:ODLMAHJVESYWTB-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_103-65-1", "concept:ODLMAHJVESYWTB-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_103-65-1", "concept:ODLMAHJVESYWTB-UHFFFAOYSA-N" ], "notation": "1C3yBen", "prefLabel": "1-propylbenzeen", "semanticRelation": [ "wise:CAS_103-65-1", "concept:ODLMAHJVESYWTB-UHFFFAOYSA-N" ] }, { "id": "concept:ODNRTOSCFYDTKF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1795-26-2", "1795-27-3", "1839-63-0" ], "formula": "C9H18", "inchi": "InChI=1S/C9H18/c1-7-4-8(2)6-9(3)5-7/h7-9H,4-6H2,1-3H3", "iupacName": "1,3,5-Trimethylcyclohexane", "pubchem": "35364", "smiles": "CC1CC(CC(C1)C)C", "inchikey": "ODNRTOSCFYDTKF-UHFFFAOYSA-N", "seeAlso": "compound:35364", "inScheme": "conceptscheme:chemische_stof", "notation": "135TC1yccC6a", "prefLabel": "1,3,5-trimethylcyclohexaan" }, { "id": "concept:ODPOAESBSUKMHD-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "34417-68-0", "66630-68-0", "85-00-7" ], "formula": "C12H12Br2N2", "inchi": "InChI=1S/C12H12N2.2BrH/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1;;/h1-8H,9-10H2;2*1H/q+2;;/p-2", "iupacName": "7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;dibromide", "pubchem": "6794", "smiles": "C1C[N+]2=CC=CC=C2C3=CC=CC=[N+]31.[Br-].[Br-]", "inchikey": "ODPOAESBSUKMHD-UHFFFAOYSA-L", "seeAlso": "compound:6794", "inScheme": "conceptscheme:chemische_stof", "notation": "DqBr", "prefLabel": "diquatdibromide" }, { "id": "concept:ODUCDPQEXGNKDN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10102-43-9", "14332-28-6", "51005-20-0", "51005-21-1", "53851-19-7", "90452-29-2", "90880-94-7" ], "formula": "HNO", "inchi": "InChI=1S/HNO/c1-2/h1H", "iupacName": "nitroxyl", "pubchem": "945", "smiles": "N=O", "inchikey": "ODUCDPQEXGNKDN-UHFFFAOYSA-N", "comment": [ "VLAR II bijl. 4.4.2", "VLAR II bijl. 2.5.3 'NO'" ], "seeAlso": "compound:945", "altLabel": "stikstofmonoxide (NO)", "inScheme": "conceptscheme:chemische_stof", "notation": "NO", "prefLabel": "stikstofmonoxide" }, { "id": "concept:ODZTXUXIYGJLMC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "114818-70-1", "30282-14-5", "533-60-8" ], "formula": "C6H10O2", "inchi": "InChI=1S/C6H10O2/c7-5-3-1-2-4-6(5)8/h5,7H,1-4H2", "iupacName": "2-Hydroxycyclohexan-1-one", "pubchem": "10785", "smiles": "C1CCC(=O)C(C1)O", "inchikey": "ODZTXUXIYGJLMC-UHFFFAOYSA-N", "seeAlso": "compound:10785", "inScheme": "conceptscheme:chemische_stof", "notation": "2HOxccC6on", "prefLabel": "2-hydroxy-cyclohexanon" }, { "id": "concept:OEBRKCOSUFCWJD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11095-17-3", "11096-21-2", "11111-31-2", "11126-72-0", "116788-91-1", "12772-40-6", "55819-32-4", "62-73-7", "62139-95-1", "62655-59-8", "8023-22-1", "8072-21-7", "8072-39-7", "8076-16-2", "95828-55-0" ], "formula": "C4H7Cl2O4P", "inchi": "InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3", "iupacName": "['2,2-Dichloroethenyl dimethyl phosphate', '2,2-dichloroethenoxy-hydroxy-dimethoxyphosphanium']", "pubchem": "3039", "smiles": "COP(=O)(OC)OC=C(Cl)Cl", "inchikey": "OEBRKCOSUFCWJD-UHFFFAOYSA-N", "seeAlso": "compound:3039", "closeMatch": [ "wise:CAS_62-73-7", "concept:OEBRKCOSUFCWJD-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_62-73-7", "concept:OEBRKCOSUFCWJD-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_62-73-7", "concept:OEBRKCOSUFCWJD-UHFFFAOYSA-N" ], "notation": "DClvs", "prefLabel": "dichloorvos", "semanticRelation": [ "wise:CAS_62-73-7", "concept:OEBRKCOSUFCWJD-UHFFFAOYSA-N" ] }, { "id": "concept:OEJNXTAZZBRGDN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "8001-35-2", "formula": "C10H8Cl8", "inchi": "InChI=1S/C10H8Cl8/c1-4-7(2-11,3-12)9(16)6(14)5(13)8(4,15)10(9,17)18/h5-6H,1-3H2", "iupacName": "1,2,3,4,7,7-hexachloro-6,6-bis(chloromethyl)-5-methylidenebicyclo[2.2.1]heptane", "pubchem": "5284469", "smiles": "C=C1C(C2(C(C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)(CCl)CCl", "inchikey": "OEJNXTAZZBRGDN-UHFFFAOYSA-N", "seeAlso": "compound:5284469", "closeMatch": [ "wise:CAS_8001-35-2", "concept:OEJNXTAZZBRGDN-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_8001-35-2", "concept:OEJNXTAZZBRGDN-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_8001-35-2", "concept:OEJNXTAZZBRGDN-UHFFFAOYSA-N" ], "notation": "toxafn", "prefLabel": "toxafeen", "semanticRelation": [ "wise:CAS_8001-35-2", "concept:OEJNXTAZZBRGDN-UHFFFAOYSA-N" ] }, { "id": "concept:OELBLPCWLAWABI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "67888-96-4", "formula": "C12H5Br5", "inchi": "InChI=1S/C12H5Br5/c13-6-1-2-9(14)7(3-6)8-4-11(16)12(17)5-10(8)15/h1-5H", "iupacName": "1,2,4-tribromo-5-(2,5-dibromophenyl)benzene", "pubchem": "49996", "smiles": "C1=CC(=C(C=C1Br)C2=CC(=C(C=C2Br)Br)Br)Br", "inchikey": "OELBLPCWLAWABI-UHFFFAOYSA-N", "seeAlso": "compound:49996", "inScheme": "conceptscheme:chemische_stof", "notation": "PBB101", "prefLabel": "2,2',4,5,5'-pentabroombifenyl" }, { "id": "concept:OFBQJSOFQDEBGM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "102056-77-9", "109-66-0", "68475-60-5", "68476-43-7", "68476-55-1", "68647-60-9", "8031-35-4" ], "formula": "C5H12", "inchi": "InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3", "iupacName": "Pentane", "pubchem": "8003", "smiles": "CCCCC", "inchikey": "OFBQJSOFQDEBGM-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2 'paraffinische koolwaterstoffen (behalve methaan)'", "seeAlso": "compound:8003", "altLabel": "pentaan", "inScheme": "conceptscheme:chemische_stof", "notation": "C5a", "prefLabel": "n-pentaan" }, { "id": "concept:OFCFYWOKHPOXKF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "80-00-2", "8012-45-1" ], "formula": "C12H9ClO2S", "inchi": "InChI=1S/C12H9ClO2S/c13-10-6-8-12(9-7-10)16(14,15)11-4-2-1-3-5-11/h1-9H", "iupacName": "1-chloro-4-phenylsulfonylbenzene", "pubchem": "6621", "smiles": "C1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)Cl", "inchikey": "OFCFYWOKHPOXKF-UHFFFAOYSA-N", "seeAlso": "compound:6621", "inScheme": "conceptscheme:chemische_stof", "notation": "4ClFyFysfn", "prefLabel": "4-chloorfenyl fenylsulfon" }, { "id": "concept:OFCNXPDARWKPPY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "184856-42-6", "22767-92-6", "315-30-0", "39464-14-7" ], "formula": "C5H4N4O", "inchi": "InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)", "iupacName": "1,2-dihydropyrazolo[4,3-e]pyrimidin-4-one", "pubchem": "2094", "smiles": "C1=C2C(=NC=NC2=O)NN1", "inchikey": "OFCNXPDARWKPPY-UHFFFAOYSA-N", "seeAlso": "compound:2094", "inScheme": "conceptscheme:chemische_stof", "notation": "allprnl", "prefLabel": "allopurinol" }, { "id": "concept:OFRYBPCSEMMZHR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "56392-16-6", "formula": "C15H25NO4", "inchi": "InChI=1S/C15H25NO4/c1-11(2)16-8-13(17)9-20-14-6-4-12(5-7-14)15(18)10-19-3/h4-7,11,13,15-18H,8-10H2,1-3H3", "iupacName": "1-[4-(1-hydroxy-2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol", "pubchem": "114962", "smiles": "CC(C)NCC(COC1=CC=C(C=C1)C(COC)O)O", "inchikey": "OFRYBPCSEMMZHR-UHFFFAOYSA-N", "seeAlso": "compound:114962", "inScheme": "conceptscheme:chemische_stof", "notation": "aHOxmtpll", "prefLabel": "alfa-hydroxymetoprolol" }, { "id": "concept:OGBQILNBLMPPDP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "57117-31-4", "formula": "C12H3Cl5O", "inchi": "InChI=1S/C12H3Cl5O/c13-6-1-4-5-2-8(15)10(16)11(17)12(5)18-9(4)3-7(6)14/h1-3H", "iupacName": "2,3,4,7,8-PENTACHLORODIBENZOFURAN", "pubchem": "42128", "smiles": "C1=C2C3=CC(=C(C(=C3OC2=CC(=C1Cl)Cl)Cl)Cl)Cl", "inchikey": "OGBQILNBLMPPDP-UHFFFAOYSA-N", "comment": [ "VLAR II+ bijlagen", "VLAR III (D3, diverse art) 'dioxinen en furanen'" ], "seeAlso": "compound:42128", "altLabel": [ " 2,3,4,7,8-pentachloordibenzofuraan", "2,3,4,7,8-pentachloordibenzofuraan (pecdf)", "2,3,4,7,8-pentachloordibenzofuran" ], "closeMatch": [ "wise:CAS_57117-31-4", "concept:OGBQILNBLMPPDP-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_57117-31-4", "concept:OGBQILNBLMPPDP-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_57117-31-4", "concept:OGBQILNBLMPPDP-UHFFFAOYSA-N" ], "notation": "PCDF114", "prefLabel": "2,3,4,7,8-pentachloordibenzofuraan", "semanticRelation": [ "wise:CAS_57117-31-4", "concept:OGBQILNBLMPPDP-UHFFFAOYSA-N" ] }, { "id": "concept:OGGXGZAMXPVRFZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11126-73-1", "58114-73-1", "75-60-5", "8073-10-7", "917-76-0" ], "formula": "C2H7AsO2", "inchi": "InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)", "iupacName": "Dimethylarsinic acid", "pubchem": "2513", "smiles": "C[As](=O)(C)O", "inchikey": "OGGXGZAMXPVRFZ-UHFFFAOYSA-N", "seeAlso": "compound:2513", "altLabel": "dimethylarseenzuur", "inScheme": "conceptscheme:chemische_stof", "notation": "DC1yAszr", "prefLabel": "dimethyl arseenzuur" }, { "id": "concept:OGJPXUAPXNRGGI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "70458-96-7", "formula": "C16H18FN3O3", "inchi": "InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)", "iupacName": "1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid", "pubchem": "4539", "smiles": "CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O", "inchikey": "OGJPXUAPXNRGGI-UHFFFAOYSA-N", "seeAlso": "compound:4539", "inScheme": "conceptscheme:chemische_stof", "notation": "norfxcne", "prefLabel": "norfloxacine" }, { "id": "concept:OGPBJKLSAFTDLK-AKLPVKDBSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14391-16-3", "formula": "Eu", "inchi": "InChI=1S/Eu/i1+3", "iupacName": "europium-155", "pubchem": "105088", "smiles": "[Eu]", "inchikey": "OGPBJKLSAFTDLK-AKLPVKDBSA-N", "seeAlso": "compound:105088", "inScheme": "conceptscheme:chemische_stof", "notation": "Eu155", "prefLabel": "europium 155" }, { "id": "concept:OGPBJKLSAFTDLK-IGMARMGPSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14683-23-9", "formula": "Eu", "inchi": "InChI=1S/Eu/i1+0", "iupacName": "europium-152", "pubchem": "104907", "smiles": "[Eu]", "inchikey": "OGPBJKLSAFTDLK-IGMARMGPSA-N", "seeAlso": "compound:104907", "inScheme": "conceptscheme:chemische_stof", "notation": "Eu152", "prefLabel": "europium 152" }, { "id": "concept:OGPBJKLSAFTDLK-NJFSPNSNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15585-10-1", "formula": "Eu", "inchi": "InChI=1S/Eu/i1+2", "iupacName": "europium-154", "pubchem": "105012", "smiles": "[Eu]", "inchikey": "OGPBJKLSAFTDLK-NJFSPNSNSA-N", "seeAlso": "compound:105012", "inScheme": "conceptscheme:chemische_stof", "notation": "Eu154", "prefLabel": "europium 154" }, { "id": "concept:OGPBJKLSAFTDLK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "110123-53-0", "7440-53-1" ], "formula": "Eu", "inchi": "InChI=1S/Eu", "iupacName": "EUROPIUM", "pubchem": "23981", "smiles": "[Eu]", "inchikey": "OGPBJKLSAFTDLK-UHFFFAOYSA-N", "seeAlso": "compound:23981", "inScheme": "conceptscheme:chemische_stof", "notation": "Eu", "prefLabel": "europium" }, { "id": "concept:OGRAOKJKVGDSFR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "697-82-5", "70969-66-3" ], "formula": "C9H12O", "inchi": "InChI=1S/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h4-5,10H,1-3H3", "iupacName": "2,3,5-Trimethylphenol", "pubchem": "12769", "smiles": "CC1=CC(=C(C(=C1)O)C)C", "inchikey": "OGRAOKJKVGDSFR-UHFFFAOYSA-N", "seeAlso": "compound:12769", "inScheme": "conceptscheme:chemische_stof", "notation": "235TC1yFol", "prefLabel": "2,3,5-trimethylfenol" }, { "id": "concept:OGVXWEOZQMAAIM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "636-21-5", "formula": "C7H10ClN", "inchi": "InChI=1S/C7H9N.ClH/c1-6-4-2-3-5-7(6)8;/h2-5H,8H2,1H3;1H", "iupacName": "2-METHYLANILINE HYDROCHLORIDE", "pubchem": "12484", "smiles": "CC1=CC=CC=C1N.Cl", "inchikey": "OGVXWEOZQMAAIM-UHFFFAOYSA-N", "seeAlso": "compound:12484", "inScheme": "conceptscheme:chemische_stof", "notation": "otolidnHCl", "prefLabel": "o-toluidine hydrochloride" }, { "id": "concept:OGYFATSSENRIKG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "66063-05-6", "formula": "C19H21ClN2O", "inchi": "InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23)", "iupacName": "1-[(4-chlorophenyl)methyl]-1-cyclopentyl-3-phenylurea", "pubchem": "91692", "smiles": "C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3", "inchikey": "OGYFATSSENRIKG-UHFFFAOYSA-N", "seeAlso": "compound:91692", "inScheme": "conceptscheme:chemische_stof", "notation": "penccrn", "prefLabel": "pencycuron" }, { "id": "concept:OHBQPCCCRFSCAX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "150-78-7", "formula": "C8H10O2", "inchi": "InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3", "iupacName": "1,4-Dimethoxybenzene", "pubchem": "9016", "smiles": "COC1=CC=C(C=C1)OC", "inchikey": "OHBQPCCCRFSCAX-UHFFFAOYSA-N", "seeAlso": "compound:9016", "inScheme": "conceptscheme:chemische_stof", "notation": "14DC1oxBen", "prefLabel": "1,4-dimethoxybenzeen" }, { "id": "concept:OHLUUHNLEMFGTQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1320-47-4", "79-16-3" ], "formula": "C3H7NO", "inchi": "InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)", "iupacName": "N-Methylacetamide", "pubchem": "6582", "smiles": "CC(=O)NC", "inchikey": "OHLUUHNLEMFGTQ-UHFFFAOYSA-N", "seeAlso": "compound:6582", "altLabel": "n-methylaceetamide", "inScheme": "conceptscheme:chemische_stof", "notation": "NC1yacAd", "prefLabel": "N-methylaceetamide" }, { "id": "concept:OHMHBGPWCHTMQE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "306-83-2", "formula": "C2HCl2F3", "inchi": "InChI=1S/C2HCl2F3/c3-1(4)2(5,6)7/h1H", "iupacName": "2,2-DICHLORO-1,1,1-TRIFLUOROETHANE", "pubchem": "9385", "smiles": "C(C(F)(F)F)(Cl)Cl", "inchikey": "OHMHBGPWCHTMQE-UHFFFAOYSA-N", "seeAlso": "compound:9385", "inScheme": "conceptscheme:chemische_stof", "notation": "HCFK123", "prefLabel": "2,2-dichloor-1,1,1-trifluorethaan" }, { "id": "concept:OHPZPBNDOVQJMH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "80-39-7", "8047-99-2", "825629-31-0" ], "formula": "C9H13NO2S", "inchi": "InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3", "iupacName": "N-Ethyl-4-methylbenzenesulfonamide", "pubchem": "6637", "smiles": "CCNS(=O)(=O)C1=CC=C(C=C1)C", "inchikey": "OHPZPBNDOVQJMH-UHFFFAOYSA-N", "seeAlso": "compound:6637", "altLabel": "n-ethyl-4-methylbenzeensulfonamide", "inScheme": "conceptscheme:chemische_stof", "notation": "NC2y4C1yBens", "prefLabel": "N-ethyl-4-methylbenzeensulfonamide" }, { "id": "concept:OHSVLFRHMCKCQY-NJFSPNSNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14265-75-9", "formula": "Lu", "inchi": "InChI=1S/Lu/i1+2", "iupacName": "lutetium-177", "pubchem": "161046", "smiles": "[Lu]", "inchikey": "OHSVLFRHMCKCQY-NJFSPNSNSA-N", "seeAlso": "compound:161046", "inScheme": "conceptscheme:chemische_stof", "notation": "Lu177", "prefLabel": "lutetium 177" }, { "id": "concept:OHSVLFRHMCKCQY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "110123-46-1", "7439-94-3" ], "formula": "Lu", "inchi": "InChI=1S/Lu", "iupacName": "LUTETIUM", "pubchem": "23929", "smiles": "[Lu]", "inchikey": "OHSVLFRHMCKCQY-UHFFFAOYSA-N", "seeAlso": "compound:23929", "inScheme": "conceptscheme:chemische_stof", "notation": "Lu", "prefLabel": "lutetium" }, { "id": "concept:OHSVLFRHMCKCQY-YPZZEJLDSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14391-24-3", "formula": "Lu", "inchi": "InChI=1S/Lu/i1-2", "iupacName": "lutetium-173", "pubchem": "177429", "smiles": "[Lu]", "inchikey": "OHSVLFRHMCKCQY-YPZZEJLDSA-N", "seeAlso": "compound:177429", "inScheme": "conceptscheme:chemische_stof", "notation": "Lu173", "prefLabel": "lutetium 173" }, { "id": "concept:OHXAOPZTJOUYKM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "563-47-3", "formula": "C4H7Cl", "inchi": "InChI=1S/C4H7Cl/c1-4(2)3-5/h1,3H2,2H3", "iupacName": "3-Chloro-2-methylprop-1-ene", "pubchem": "11241", "smiles": "CC(=C)CCl", "inchikey": "OHXAOPZTJOUYKM-UHFFFAOYSA-N", "seeAlso": "compound:11241", "inScheme": "conceptscheme:chemische_stof", "notation": "3Cl2C1y1C3e", "prefLabel": "3-chloor-2-methyl-1-propeen" }, { "id": "concept:OIAGWXKSCXPNNZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "83-15-8", "formula": "C13H15N3O2", "inchi": "InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)", "iupacName": "N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide", "pubchem": "65743", "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C", "inchikey": "OIAGWXKSCXPNNZ-UHFFFAOYSA-N", "seeAlso": "compound:65743", "inScheme": "conceptscheme:chemische_stof", "notation": "Nact4Aoatprn", "prefLabel": "N-acetyl-4-aminoantipyrine" }, { "id": "concept:OIGNJSKKLXVSLS-VWUMJDOOSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "50-24-8", "58201-11-9", "8056-11-9" ], "formula": "C21H28O5", "inchi": "InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1", "iupacName": "(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one", "pubchem": "5755", "smiles": "CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)O", "inchikey": "OIGNJSKKLXVSLS-VWUMJDOOSA-N", "seeAlso": "compound:5755", "inScheme": "conceptscheme:chemische_stof", "notation": "prednsln", "prefLabel": "prednisolon" }, { "id": "concept:OIHDCDZZRDGEIB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "55282-14-9", "formula": "C26H54", "inchi": "InChI=1S/C26H54/c1-4-7-10-12-14-15-16-17-18-20-22-25-26(23-9-6-3)24-21-19-13-11-8-5-2/h26H,4-25H2,1-3H3", "iupacName": "9-butyldocosane", "pubchem": "291309", "smiles": "CCCCCCCCCCCCCC(CCCC)CCCCCCCC", "inchikey": "OIHDCDZZRDGEIB-UHFFFAOYSA-N", "seeAlso": "compound:291309", "inScheme": "conceptscheme:chemische_stof", "notation": "9C4yC22a", "prefLabel": "9-butyldocosaan" }, { "id": "concept:OIJHFHYPXWSVPF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "156-10-5", "formula": "C12H10N2O", "inchi": "InChI=1S/C12H10N2O/c15-14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H", "iupacName": "4-Nitroso-N-phenylaniline", "pubchem": "9074", "smiles": "C1=CC=C(C=C1)NC2=CC=C(C=C2)N=O", "inchikey": "OIJHFHYPXWSVPF-UHFFFAOYSA-N", "seeAlso": "compound:9074", "inScheme": "conceptscheme:chemische_stof", "notation": "4NO2sDFyAe", "prefLabel": "4-nitrosodifenylamine" }, { "id": "concept:OILXMJHPFNGGTO-BQYQJAHWSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "17472-78-5", "formula": "C28H46O", "inchi": "InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+", "iupacName": "['17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol', '17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol']", "pubchem": "5365965", "smiles": "CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C", "inchikey": "OILXMJHPFNGGTO-BQYQJAHWSA-N", "seeAlso": "compound:5365965", "altLabel": "(24S)-ergosta-5,22(E)-dien-3beta-ol", "inScheme": "conceptscheme:chemische_stof", "notation": "24Segs522E-d", "prefLabel": "(24s)-ergosta-5,22(e)-dien-3beta-ol" }, { "id": "concept:OIPMQULDKWSNGX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "39148-24-8", "formula": "C6H15AlO9P3+3", "inchi": "InChI=1S/3C2H5O3P.Al/c3*1-2-5-6(3)4;/h3*2H2,1H3;/q;;;+3", "iupacName": "aluminum ethoxy-oxido-oxophosphanium", "pubchem": "6328269", "smiles": "CCOP(=O)=O.CCOP(=O)=O.CCOP(=O)=O.[Al+3]", "inchikey": "OIPMQULDKWSNGX-UHFFFAOYSA-N", "seeAlso": "compound:6328269", "inScheme": "conceptscheme:chemische_stof", "notation": "fosC2yAl", "prefLabel": "fosetyl-aluminium" }, { "id": "concept:OIRFJRBSRORBCM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "96-83-3", "formula": "C11H12I3NO2", "inchi": "InChI=1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17)", "iupacName": "2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoic acid", "pubchem": "3735", "smiles": "CCC(CC1=C(C(=C(C=C1I)I)N)I)C(=O)O", "inchikey": "OIRFJRBSRORBCM-UHFFFAOYSA-N", "seeAlso": "compound:3735", "inScheme": "conceptscheme:chemische_stof", "notation": "jopninzr", "prefLabel": "jopanoïnezuur" }, { "id": "concept:OISVCGZHLKNMSJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "108-48-5", "formula": "C7H9N", "inchi": "InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3", "iupacName": "2,6-Dimethylpyridine", "pubchem": "7937", "smiles": "CC1=NC(=CC=C1)C", "inchikey": "OISVCGZHLKNMSJ-UHFFFAOYSA-N", "seeAlso": "compound:7937", "inScheme": "conceptscheme:chemische_stof", "notation": "26DC1yprdne", "prefLabel": "2,6-dimethylpyridine" }, { "id": "concept:OIZXRZCQJDXPFO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "72269-30-8", "822-23-1" ], "formula": "C20H40O2", "inchi": "InChI=1S/C20H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h3-19H2,1-2H3", "iupacName": "Octadecyl acetate", "pubchem": "69968", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)C", "inchikey": "OIZXRZCQJDXPFO-UHFFFAOYSA-N", "seeAlso": "compound:69968", "inScheme": "conceptscheme:chemische_stof", "notation": "C18yactt", "prefLabel": "octadecylacetaat" }, { "id": "concept:OJGMBLNIHDZDGS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "103-69-5", "formula": "C8H11N", "inchi": "InChI=1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3", "iupacName": "N-Ethylaniline", "pubchem": "7670", "smiles": "CCNC1=CC=CC=C1", "inchikey": "OJGMBLNIHDZDGS-UHFFFAOYSA-N", "seeAlso": "compound:7670", "inScheme": "conceptscheme:chemische_stof", "notation": "C2yAn", "prefLabel": "ethylaniline" }, { "id": "concept:OJIBJRXMHVZPLV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "110-34-9", "formula": "C20H40O2", "inchi": "InChI=1S/C20H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)22-18-19(2)3/h19H,4-18H2,1-3H3", "iupacName": "2-Methylpropyl hexadecanoate", "pubchem": "66967", "smiles": "CCCCCCCCCCCCCCCC(=O)OCC(C)C", "inchikey": "OJIBJRXMHVZPLV-UHFFFAOYSA-N", "seeAlso": "compound:66967", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1yC3yC16ao", "prefLabel": "2-methylpropylhexadecanoaat" }, { "id": "concept:OJMBMWRMTMHMSZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "67905-19-5", "formula": "C16HF31O2", "inchi": "InChI=1S/C16HF31O2/c17-2(18,1(48)49)3(19,20)4(21,22)5(23,24)6(25,26)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)13(39,40)14(41,42)15(43,44)16(45,46)47/h(H,48,49)", "iupacName": "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontafluorohexadecanoic acid", "pubchem": "106027", "smiles": "C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O", "inchikey": "OJMBMWRMTMHMSZ-UHFFFAOYSA-N", "seeAlso": "compound:106027", "altLabel": [ "perfluor-n-hexadecaanzuur (pfhxda)", "perfluor-n-hexadecaanzuur", "perfluorhexadecaanzuur (pfhxda)" ], "inScheme": "conceptscheme:chemische_stof", "notation": [ "PFC16azr", "PFHxDA" ], "prefLabel": "perfluorhexadecaanzuur" }, { "id": "concept:OJMHGSMSQZEBFH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "36483-60-0", "formula": "C12H4Br6O", "inchi": "InChI=1S/C12H4Br6O/c13-5-2-8(16)12(9(17)3-5)19-10-4-6(14)1-7(15)11(10)18/h1-4H", "iupacName": "1,2,5-tribromo-3-(2,4,6-tribromophenoxy)benzene", "pubchem": "37454", "smiles": "C1=C(C=C(C(=C1OC2=C(C=C(C=C2Br)Br)Br)Br)Br)Br", "inchikey": "OJMHGSMSQZEBFH-UHFFFAOYSA-N", "seeAlso": "compound:37454", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "hexabroomdifenylether" }, { "id": "concept:OJOWICOBYCXEKR-KRXBUXKQSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "16219-75-3", "59006-74-5", "62181-74-2" ], "formula": "C9H12", "inchi": "InChI=1S/C9H12/c1-2-8-5-7-3-4-9(8)6-7/h2-4,7,9H,5-6H2,1H3/b8-2+", "iupacName": "['(5E)-5-ethylidenebicyclo[2.2.1]hept-2-ene', '5-ethylidenebicyclo[2.2.1]hept-2-ene']", "pubchem": "5365543", "smiles": "CC=C1CC2CC1C=C2", "inchikey": "OJOWICOBYCXEKR-KRXBUXKQSA-N", "seeAlso": "compound:5365543", "inScheme": "conceptscheme:chemische_stof", "notation": "5C2yid2nbnn", "prefLabel": "5-ethylideen-2-norborneen" }, { "id": "concept:OJYGBLRPYBAHRT-OPKHMCHVSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15879-93-3", "formula": "C8H11Cl3O6", "inchi": "InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2?,3-,4+,5+,6?,7+/m0/s1", "iupacName": "1-[(2R,5R,6S,6aR)-6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[4,5-d][1,3]dioxol-5-yl]ethane-1,2-diol", "pubchem": "27525", "smiles": "C(C(C1C(C2C(O1)OC(O2)C(Cl)(Cl)Cl)O)O)O", "inchikey": "OJYGBLRPYBAHRT-OPKHMCHVSA-N", "seeAlso": "compound:27525", "inScheme": "conceptscheme:chemische_stof", "notation": "chlorlse", "prefLabel": "chloralose" }, { "id": "concept:OJZGCEDLMNSDNY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "109224-17-1", "11119-96-3", "137331-90-9", "25776-41-4", "37324-91-7", "52625-13-5", "54538-29-3", "55500-89-5", "60454-51-5", "65455-14-3", "77108-21-5", "85113-87-7", "9041-10-5", "9044-18-2", "9063-27-8" ], "formula": "C24H50O12", "inchi": "InChI=1S/C24H50O12/c25-7-1-13-31-19-21(33-15-3-9-27)23(35-17-5-11-29)24(36-18-6-12-30)22(34-16-4-10-28)20-32-14-2-8-26/h21-30H,1-20H2", "iupacName": "3-[1,2,4,5,6-pentakis(3-hydroxypropoxy)hexan-3-yloxy]propan-1-ol", "pubchem": "171178", "smiles": "C(CO)COCC(C(C(C(COCCCO)OCCCO)OCCCO)OCCCO)OCCCO", "inchikey": "OJZGCEDLMNSDNY-UHFFFAOYSA-N", "seeAlso": "compound:171178", "altLabel": "D-glucitol, gepropoxyleerd", "inScheme": "conceptscheme:chemische_stof", "notation": "Dgluctgprop", "prefLabel": "d-glucitol, gepropoxyleerd" }, { "id": "concept:OKBJVIVEFXPEOU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "38380-05-1", "formula": "C12H4Cl6", "inchi": "InChI=1S/C12H4Cl6/c13-6-3-4-7(14)11(17)9(6)5-1-2-8(15)12(18)10(5)16/h1-4H", "iupacName": "1,2,3-trichloro-4-(2,3,6-trichlorophenyl)benzene", "pubchem": "38017", "smiles": "C1=CC(=C(C(=C1C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "OKBJVIVEFXPEOU-UHFFFAOYSA-N", "seeAlso": "compound:38017", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB132", "prefLabel": "2,2',3,3',4,6'-hexachloorbifenyl" }, { "id": "concept:OKBVVJOGVLARMR-QSWIMTSFSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "79350-37-1", "formula": "C16H15N5O7S2", "inchi": "InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1", "iupacName": "(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethyloxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid", "pubchem": "5362065", "smiles": "C=CC1=C(N2C(C(C2=O)NC(=O)C(=NOCC(=O)O)C3=CSC(=N3)N)SC1)C(=O)O", "inchikey": "OKBVVJOGVLARMR-QSWIMTSFSA-N", "seeAlso": "compound:5362065", "inScheme": "conceptscheme:chemische_stof", "notation": "cefxm", "prefLabel": "cefixim" }, { "id": "concept:OKHQKAVALRCESS-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "6022-22-6", "formula": "C28H14N2Na2O10S2", "inchi": "InChI=1S/C28H16N2O10S2.2Na/c29-23-17(41(35,36)37)9-15(19-21(23)27(33)13-7-3-1-5-11(13)25(19)31)16-10-18(42(38,39)40)24(30)22-20(16)26(32)12-6-2-4-8-14(12)28(22)34;;/h1-10H,29-30H2,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2", "iupacName": "disodium 1-amino-4-(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)-9,10-dioxoanthracene-2-sulfonate", "pubchem": "80119", "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3C4=CC(=C(C5=C4C(=O)C6=CC=CC=C6C5=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-])N.[Na+].[Na+]", "inchikey": "OKHQKAVALRCESS-UHFFFAOYSA-L", "seeAlso": "compound:80119", "altLabel": "4,4'-diamino-1,1'-bianthrachinon-3,3'-disulfonzuur,diNa-zout", "inScheme": "conceptscheme:chemische_stof", "notation": "44DAo11btcnn", "prefLabel": "4,4'-diamino-1,1'-bianthrachinon-3,3'-disulfonzuur,dina-zout" }, { "id": "concept:OKIBNKKYNPBDRS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "53780-34-0", "55584-91-3", "55599-99-0" ], "formula": "C11H13F3N2O3S", "inchi": "InChI=1S/C11H13F3N2O3S/c1-6-4-7(2)10(5-9(6)15-8(3)17)16-20(18,19)11(12,13)14/h4-5,16H,1-3H3,(H,15,17)", "iupacName": "N-[2,4-dimethyl-5-(trifluoromethylsulfonylamino)phenyl]acetamide", "pubchem": "40896", "smiles": "CC1=CC(=C(C=C1NC(=O)C)NS(=O)(=O)C(F)(F)F)C", "inchikey": "OKIBNKKYNPBDRS-UHFFFAOYSA-N", "seeAlso": "compound:40896", "inScheme": "conceptscheme:chemische_stof", "notation": "mefidde", "prefLabel": "mefluidide" }, { "id": "concept:OKISUZLXOYGIFP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "90-98-2", "formula": "C13H8Cl2O", "inchi": "InChI=1S/C13H8Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H", "iupacName": "bis(4-chlorophenyl)methanone", "pubchem": "7034", "smiles": "C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)Cl)Cl", "inchikey": "OKISUZLXOYGIFP-UHFFFAOYSA-N", "seeAlso": "compound:7034", "inScheme": "conceptscheme:chemische_stof", "notation": "44DClbzfnn", "prefLabel": "4,4'-dichloorbenzofenon" }, { "id": "concept:OKIZCWYLBDKLSU-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "51-92-3", "75-57-0", "79098-37-6" ], "formula": "C4H12ClN", "inchi": "InChI=1S/C4H12N.ClH/c1-5(2,3)4;/h1-4H3;1H/q+1;/p-1", "iupacName": "tetramethylazanium chloride", "pubchem": "6379", "smiles": "C[N+](C)(C)C.[Cl-]", "inchikey": "OKIZCWYLBDKLSU-UHFFFAOYSA-M", "seeAlso": "compound:6379", "inScheme": "conceptscheme:chemische_stof", "notation": "T4C1yNH4Cl", "prefLabel": "tetramethylammoniumchloride" }, { "id": "concept:OKKJLVBELUTLKV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "54841-71-3", "67-56-1" ], "formula": "CH4O", "inchi": "InChI=1S/CH4O/c1-2/h2H,1H3", "iupacName": "methanol", "pubchem": "887", "smiles": "CO", "inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N", "seeAlso": "compound:887", "inScheme": "conceptscheme:chemische_stof", "notation": "C1ol", "prefLabel": "methanol" }, { "id": "concept:OKOCIUJVPQKDLL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "34455-29-3", "formula": "C15H19F13N2O4S", "inchi": "InChI=1S/C15H19F13N2O4S/c1-30(2,8-9(31)32)6-3-5-29-35(33,34)7-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h29H,3-8H2,1-2H3", "iupacName": "2-[dimethyl-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]azaniumyl]acetate", "pubchem": "118691", "smiles": "C[N+](C)(CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)[O-]", "inchikey": "OKOCIUJVPQKDLL-UHFFFAOYSA-N", "seeAlso": "compound:118691", "altLabel": "n-(carboxymethyl)-n,n-dimethyl-3-((((perfluorhexyl)ethyl)sulfonyl)amino)-, hydroxide", "inScheme": "conceptscheme:chemische_stof", "notation": "Capstone B (CDPOS)", "prefLabel": "N-(carboxymethyl)-N,N-dimethyl-3-((((perfluorhexyl)ethyl)sulfonyl)amino)-, hydroxide" }, { "id": "concept:OKRJGUKZYSEUOY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "39099-23-5", "formula": "C7H17N", "inchi": "InChI=1S/C7H17N/c1-4-5-6-8-7(2)3/h7-8H,4-6H2,1-3H3", "iupacName": "N-propan-2-ylbutan-1-amine", "pubchem": "123480", "smiles": "CCCCNC(C)C", "inchikey": "OKRJGUKZYSEUOY-UHFFFAOYSA-N", "seeAlso": "compound:123480", "altLabel": "n-isopropylbutylamine", "inScheme": "conceptscheme:chemische_stof", "notation": "NiC3yC4yAe", "prefLabel": "N-isopropylbutylamine" }, { "id": "concept:OKTJSMMVPCPJKN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "7440-44-0", "formula": "C", "inchi": "InChI=1S/C", "iupacName": "Carbon", "pubchem": "5462310", "smiles": "[C]", "inchikey": "OKTJSMMVPCPJKN-UHFFFAOYSA-N", "seeAlso": "compound:5462310", "closeMatch": [ "wise:CAS_7440-44-0", "concept:OKTJSMMVPCPJKN-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_7440-44-0", "concept:OKTJSMMVPCPJKN-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_7440-44-0", "concept:OKTJSMMVPCPJKN-UHFFFAOYSA-N" ], "notation": "C", "prefLabel": "koolstof", "semanticRelation": [ "wise:CAS_7440-44-0", "concept:OKTJSMMVPCPJKN-UHFFFAOYSA-N" ] }, { "id": "concept:OKUGPJPKMAEJOE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1929-77-7", "formula": "C10H21NOS", "inchi": "InChI=1S/C10H21NOS/c1-4-7-11(8-5-2)10(12)13-9-6-3/h4-9H2,1-3H3", "iupacName": "S-propyl (dipropylamino)methanethioate", "pubchem": "16003", "smiles": "CCCN(CCC)C(=O)SCCC", "inchikey": "OKUGPJPKMAEJOE-UHFFFAOYSA-N", "seeAlso": "compound:16003", "inScheme": "conceptscheme:chemische_stof", "notation": "vernlt", "prefLabel": "vernolaat" }, { "id": "concept:OLBCVFGFOZPWHH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "2078-54-8", "28449-97-0", "50356-15-5" ], "formula": "C12H18O", "inchi": "InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3", "iupacName": "2,6-di(propan-2-yl)phenol", "pubchem": "4943", "smiles": "CC(C)C1=C(C(=CC=C1)C(C)C)O", "inchikey": "OLBCVFGFOZPWHH-UHFFFAOYSA-N", "seeAlso": "compound:4943", "inScheme": "conceptscheme:chemische_stof", "notation": "propfl", "prefLabel": "propofol" }, { "id": "concept:OLZQTUCTGLHFTQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "81406-37-3", "formula": "C15H21Cl2FN2O3", "inchi": "InChI=1S/C15H21Cl2FN2O3/c1-3-4-5-6-7-9(2)23-10(21)8-22-15-12(17)13(19)11(16)14(18)20-15/h9H,3-8H2,1-2H3,(H2,19,20)", "iupacName": "octan-2-yl 2-(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxyacetate", "pubchem": "54745", "smiles": "CCCCCCC(C)OC(=O)COC1=NC(=C(C(=C1Cl)N)Cl)F", "inchikey": "OLZQTUCTGLHFTQ-UHFFFAOYSA-N", "seeAlso": "compound:54745", "inScheme": "conceptscheme:chemische_stof", "notation": "fluOxpmtl", "prefLabel": "fluroxypyr-meptyl" }, { "id": "concept:OMFRMAHOUUJSGP-UNOMPAQXSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "82657-04-3", "92880-79-0" ], "formula": "C23H22ClF3O2", "inchi": "InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-", "iupacName": "['(2-methyl-3-phenylphenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate', '(2-methyl-3-phenylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate']", "pubchem": "5281872", "smiles": "CC1=C(C=CC=C1C2=CC=CC=C2)COC(=O)C3C(C3(C)C)C=C(C(F)(F)F)Cl", "inchikey": "OMFRMAHOUUJSGP-UNOMPAQXSA-N", "seeAlso": "compound:5281872", "inScheme": "conceptscheme:chemische_stof", "notation": "biftn", "prefLabel": "bifenthrin" }, { "id": "concept:OMOLDRXZKFFGJI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "53380-22-6", "formula": "C11H15NO3S", "inchi": "InChI=1S/C11H15NO3S/c1-3-16(14)8-9-6-4-5-7-10(9)15-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)", "iupacName": "[2-(ethylsulfinylmethyl)phenyl] N-methylcarbamate", "pubchem": "3035207", "smiles": "CCS(=O)CC1=CC=CC=C1OC(=O)NC", "inchikey": "OMOLDRXZKFFGJI-UHFFFAOYSA-N", "seeAlso": "compound:3035207", "inScheme": "conceptscheme:chemische_stof", "notation": "etofcbSO", "prefLabel": "ethiofencarbsulfoxide" }, { "id": "concept:OMPJBNCRMGITSC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "117989-71-6", "132323-44-5", "143928-58-9", "37370-29-9", "94-36-0" ], "formula": "C14H10O4", "inchi": "InChI=1S/C14H10O4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H", "iupacName": "benzoyl benzenecarboperoxoate", "pubchem": "7187", "smiles": "C1=CC=C(C=C1)C(=O)OOC(=O)C2=CC=CC=C2", "inchikey": "OMPJBNCRMGITSC-UHFFFAOYSA-N", "seeAlso": "compound:7187", "inScheme": "conceptscheme:chemische_stof", "notation": "benzypO", "prefLabel": "benzoylperoxide" }, { "id": "concept:OMVSWZDEEGIJJI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "53490-81-6", "6846-50-0" ], "formula": "C16H30O4", "inchi": "InChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3", "iupacName": "[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] 2-methylpropanoate", "pubchem": "23284", "smiles": "CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C(C)C", "inchikey": "OMVSWZDEEGIJJI-UHFFFAOYSA-N", "seeAlso": "compound:23284", "inScheme": "conceptscheme:chemische_stof", "notation": "224TC1y13C02", "prefLabel": "2,2,4-trimethyl-1,3-pentaandioldiisobutyraat" }, { "id": "concept:ONCZDRURRATYFI-QTCHDTBASA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "141517-21-7", "221007-60-9" ], "formula": "C20H19F3N2O4", "inchi": "InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18-", "iupacName": "['methyl (2Z)-2-methoxyimino-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate', 'methyl 2-methoxyimino-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate']", "pubchem": "9578570", "smiles": "CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F", "inchikey": "ONCZDRURRATYFI-QTCHDTBASA-N", "seeAlso": "compound:9578570", "inScheme": "conceptscheme:chemische_stof", "notation": "Tfxsbn", "prefLabel": "trifloxystrobin" }, { "id": "concept:ONKNPOPIGWHAQC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1222-05-5", "80450-66-4" ], "formula": "C18H26O", "inchi": "InChI=1S/C18H26O/c1-11-9-19-10-13-7-15-16(8-14(11)13)18(5,6)12(2)17(15,3)4/h7-8,11-12H,9-10H2,1-6H3", "iupacName": "4,6,6,7,8,8-hexamethyl-1,3,4,7-tetrahydrocyclopenta[g]isochromene", "pubchem": "91497", "smiles": "CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C", "inchikey": "ONKNPOPIGWHAQC-UHFFFAOYSA-N", "seeAlso": "compound:91497", "altLabel": "hexahydrohexamethylcyclopentabenzopyran (HHCB)", "inScheme": "conceptscheme:chemische_stof", "notation": "HHCB", "prefLabel": "hexahydrohexamethylcyclopentabenzopyran (hhcb)" }, { "id": "concept:ONMOULMPIIOVTQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "98-47-5", "formula": "C6H5NO5S", "inchi": "InChI=1S/C6H5NO5S/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H,10,11,12)", "iupacName": "3-NITROBENZENESULFONIC ACID", "pubchem": "7387", "smiles": "C1=CC(=CC(=C1)S(=O)(=O)O)[N+](=O)[O-]", "inchikey": "ONMOULMPIIOVTQ-UHFFFAOYSA-N", "seeAlso": "compound:7387", "inScheme": "conceptscheme:chemische_stof", "notation": "3NO2Bensfzr", "prefLabel": "3-nitrobenzeensulfonzuur" }, { "id": "concept:ONUFESLQCSAYKA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "36734-19-7", "61840-50-4" ], "formula": "C13H13Cl2N3O3", "inchi": "InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20)", "iupacName": "3-(3,5-dichlorophenyl)-2,4-dioxo-N-propan-2-ylimidazolidine-1-carboxamide", "pubchem": "37517", "smiles": "CC(C)NC(=O)N1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl", "inchikey": "ONUFESLQCSAYKA-UHFFFAOYSA-N", "seeAlso": "compound:37517", "inScheme": "conceptscheme:chemische_stof", "notation": "ipDon", "prefLabel": "iprodion" }, { "id": "concept:ONXPZLFXDMAPRO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2051-24-3", "formula": "C12Cl10", "inchi": "InChI=1S/C12Cl10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16", "iupacName": "1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentachlorophenyl)benzene", "pubchem": "16318", "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl", "inchikey": "ONXPZLFXDMAPRO-UHFFFAOYSA-N", "seeAlso": "compound:16318", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB209", "prefLabel": "2,2',3,3',4,4',5,5',6,6'-decachloorbifenyl" }, { "id": "concept:OOBSUSUFVSSVFU-GQCTYLIASA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "68155-39-5", "formula": "C18H37NO", "inchi": "InChI=1S/C18H37NO/c1-2-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19/h4,6H,2-3,5,7-19H2,1H3/b6-4+", "iupacName": "(E)-16-ethoxyhexadec-9-en-1-amine", "pubchem": "6437490", "smiles": "CCOCCCCCCC=CCCCCCCCCN", "inchikey": "OOBSUSUFVSSVFU-GQCTYLIASA-N", "seeAlso": "compound:6437490", "altLabel": "c14-c18 en c16-c18 onverzadigd alkylamine-ethoxylaat", "inScheme": "conceptscheme:chemische_stof", "notation": "C14C18C16C18", "prefLabel": "C14-C18 en C16-C18 onverzadigd alkylamine-ethoxylaat" }, { "id": "concept:OOLBCHYXZDXLDS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "40843-25-2", "75045-49-7" ], "formula": "C15H12Cl2O4", "inchi": "InChI=1S/C15H12Cl2O4/c1-9(15(18)19)20-11-3-5-12(6-4-11)21-14-7-2-10(16)8-13(14)17/h2-9H,1H3,(H,18,19)", "iupacName": "2-[4-(2,4-DICHLOROPHENOXY)PHENOXY]PROPANOIC ACID", "pubchem": "38687", "smiles": "CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl", "inchikey": "OOLBCHYXZDXLDS-UHFFFAOYSA-N", "seeAlso": "compound:38687", "inScheme": "conceptscheme:chemische_stof", "notation": "Dcfp", "prefLabel": "diclofop" }, { "id": "concept:OORLZFUTLGXMEF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "111991-58-3", "122836-35-5" ], "formula": "C11H10Cl2F2N4O3S", "inchi": "InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3", "iupacName": "N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide", "pubchem": "86369", "smiles": "CC1=NN(C(=O)N1C(F)F)C2=C(C=C(C(=C2)NS(=O)(=O)C)Cl)Cl", "inchikey": "OORLZFUTLGXMEF-UHFFFAOYSA-N", "seeAlso": "compound:86369", "inScheme": "conceptscheme:chemische_stof", "notation": "sulfntzn", "prefLabel": "sulfentrazon" }, { "id": "concept:OPASCBHCTNRLRM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "640-15-3", "formula": "C6H15O2PS3", "inchi": "InChI=1S/C6H15O2PS3/c1-4-11-5-6-12-9(10,7-2)8-3/h4-6H2,1-3H3", "iupacName": "2-ethylsulfanylethylsulfanyl-dimethoxy-sulfanylidenephosphorane", "pubchem": "12541", "smiles": "CCSCCSP(=S)(OC)OC", "inchikey": "OPASCBHCTNRLRM-UHFFFAOYSA-N", "seeAlso": "compound:12541", "inScheme": "conceptscheme:chemische_stof", "notation": "tomtn", "prefLabel": "thiometon" }, { "id": "concept:OPKOKAMJFNKNAS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "109-83-1", "formula": "C3H9NO", "inchi": "InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3", "iupacName": "2-Methylaminoethanol", "pubchem": "8016", "smiles": "CNCCO", "inchikey": "OPKOKAMJFNKNAS-UHFFFAOYSA-N", "seeAlso": "compound:8016", "altLabel": "N-methylethanolamine", "inScheme": "conceptscheme:chemische_stof", "notation": "NMEA", "prefLabel": "n-methylethanolamine" }, { "id": "concept:OPKYDBFRKPQCBS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "38380-02-8", "formula": "C12H5Cl5", "inchi": "InChI=1S/C12H5Cl5/c13-6-1-3-9(14)8(5-6)7-2-4-10(15)12(17)11(7)16/h1-5H", "iupacName": "1,2,3-trichloro-4-(2,5-dichlorophenyl)benzene", "pubchem": "38014", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl", "inchikey": "OPKYDBFRKPQCBS-UHFFFAOYSA-N", "seeAlso": "compound:38014", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB87", "prefLabel": "2,2',3,4,5'-pentachloorbifenyl" }, { "id": "concept:OPXLLQIJSORQAM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "31431-39-7", "formula": "C16H13N3O3", "inchi": "InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)", "iupacName": "methyl N-[6-(benzoyl)-1H-benzimidazol-2-yl]carbamate", "pubchem": "4030", "smiles": "COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=CC=C3", "inchikey": "OPXLLQIJSORQAM-UHFFFAOYSA-N", "seeAlso": "compound:4030", "inScheme": "conceptscheme:chemische_stof", "notation": "mebdzl", "prefLabel": "mebendazol" }, { "id": "concept:OQDXASJSCOTNQS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "203-33-8", "56832-73-6" ], "formula": "C20H12", "inchi": "InChI=1S/C20H12/c1-2-8-15-13(6-1)12-14-7-5-11-17-16-9-3-4-10-18(16)20(15)19(14)17/h1-12H", "iupacName": "pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene", "pubchem": "9146", "smiles": "C1=CC=C2C(=C1)C=C3C=CC=C4C3=C2C5=CC=CC=C54", "inchikey": "OQDXASJSCOTNQS-UHFFFAOYSA-N", "seeAlso": "compound:9146", "inScheme": "conceptscheme:chemische_stof", "notation": "BaF", "prefLabel": "benzo(a)fluorantheen" }, { "id": "concept:OQMBBFQZGJFLBU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "42874-03-3", "formula": "C15H11ClF3NO4", "inchi": "InChI=1S/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3", "iupacName": "4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethoxy-1-nitrobenzene", "pubchem": "39327", "smiles": "CCOC1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]", "inchikey": "OQMBBFQZGJFLBU-UHFFFAOYSA-N", "seeAlso": "compound:39327", "inScheme": "conceptscheme:chemische_stof", "notation": "OxFfn", "prefLabel": "oxyfluorfen" }, { "id": "concept:OQRMWUNUKVUHQO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "132-75-2", "formula": "C12H9N", "inchi": "InChI=1S/C12H9N/c13-9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8H2", "iupacName": "2-naphthalen-1-ylacetonitrile", "pubchem": "8596", "smiles": "C1=CC=C2C(=C1)C=CC=C2CC#N", "inchikey": "OQRMWUNUKVUHQO-UHFFFAOYSA-N", "seeAlso": "compound:8596", "inScheme": "conceptscheme:chemische_stof", "notation": "1Nafactntl", "prefLabel": "1-naftaleenacetonitril" }, { "id": "concept:OQZCSNDVOWYALR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "61213-25-0", "89286-81-7" ], "formula": "C12H10Cl2F3NO", "inchi": "InChI=1S/C12H10Cl2F3NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2", "iupacName": "3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one", "pubchem": "91677", "smiles": "C1C(C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)Cl)CCl", "inchikey": "OQZCSNDVOWYALR-UHFFFAOYSA-N", "seeAlso": "compound:91677", "inScheme": "conceptscheme:chemische_stof", "notation": "flurcrdn", "prefLabel": "flurochloridon" }, { "id": "concept:ORFOPKXBNMVMKC-DWVKKRMSSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "72558-82-8", "formula": "C22H22N6O7S2", "inchi": "InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1", "iupacName": "(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydroxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate", "pubchem": "5481173", "smiles": "CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-]", "inchikey": "ORFOPKXBNMVMKC-DWVKKRMSSA-N", "seeAlso": "compound:5481173", "inScheme": "conceptscheme:chemische_stof", "notation": "ceftzdme", "prefLabel": "ceftazidime" }, { "id": "concept:ORFWYUFLWUWSFM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "646-13-9", "formula": "C22H44O2", "inchi": "InChI=1S/C22H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(23)24-20-21(2)3/h21H,4-20H2,1-3H3", "iupacName": "2-Methylpropyl octadecanoate", "pubchem": "12588", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OCC(C)C", "inchikey": "ORFWYUFLWUWSFM-UHFFFAOYSA-N", "seeAlso": "compound:12588", "inScheme": "conceptscheme:chemische_stof", "notation": "IC4ysart", "prefLabel": "isobutylstearaat" }, { "id": "concept:ORLOBEXOFQEWFQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "39895-81-3", "formula": "C5H14AsO+", "inchi": "InChI=1S/C5H14AsO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1", "iupacName": "2-hydroxyethyl-trimethylarsanium", "pubchem": "104820", "smiles": "C[As+](C)(C)CCO", "inchikey": "ORLOBEXOFQEWFQ-UHFFFAOYSA-N", "seeAlso": "compound:104820", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "arsenocholine" }, { "id": "concept:ORMSTDJYMPIZAO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "134237-34-6", "359-28-4" ], "formula": "C2H2Cl3F", "inchi": "InChI=1S/C2H2Cl3F/c3-1(4)2(5)6/h1-2H", "iupacName": "1,1,2-TRICHLORO-2-FLUOROETHANE", "pubchem": "9666", "smiles": "C(C(Cl)Cl)(F)Cl", "inchikey": "ORMSTDJYMPIZAO-UHFFFAOYSA-N", "seeAlso": "compound:9666", "altLabel": "1,2,2-trichloorfluorethaan (Fc-131)", "inScheme": "conceptscheme:chemische_stof", "notation": "HCFK131", "prefLabel": "1,2,2-trichloorfluorethaan (fc-131)" }, { "id": "concept:OROAFUQRIXKEMV-LDADJPATSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "133040-01-4", "formula": "C23H24N2O4S", "inchi": "InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+", "iupacName": "4-[[2-butyl-5-[(E)-3-hydroxy-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid", "pubchem": "5281037", "smiles": "CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)C=C(CC3=CC=CS3)C(=O)O", "inchikey": "OROAFUQRIXKEMV-LDADJPATSA-N", "seeAlso": "compound:5281037", "inScheme": "conceptscheme:chemische_stof", "notation": "epstn", "prefLabel": "eprosartan" }, { "id": "concept:OROGSEYTTFOCAN-DNJOTXNNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "76-57-3", "formula": "C18H21NO3", "inchi": "InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1", "iupacName": "(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol", "pubchem": "5284371", "smiles": "CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O", "inchikey": "OROGSEYTTFOCAN-DNJOTXNNSA-N", "seeAlso": "compound:5284371", "inScheme": "conceptscheme:chemische_stof", "notation": "codine", "prefLabel": "codeine" }, { "id": "concept:ORQBXQOJMQIAOY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "10028-14-5", "formula": "No", "inchi": "InChI=1S/No", "iupacName": "NOBELIUM", "pubchem": "24822", "smiles": "[No]", "inchikey": "ORQBXQOJMQIAOY-UHFFFAOYSA-N", "seeAlso": "compound:24822", "inScheme": "conceptscheme:chemische_stof", "notation": "No", "prefLabel": "nobelium" }, { "id": "concept:ORSUTASIQKBEFU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "4444-68-2", "formula": "C8H19N", "inchi": "InChI=1S/C8H19N/c1-4-7-8-9(5-2)6-3/h4-8H2,1-3H3", "iupacName": "N,N-diethylbutan-1-amine", "pubchem": "20513", "smiles": "CCCCN(CC)CC", "inchikey": "ORSUTASIQKBEFU-UHFFFAOYSA-N", "seeAlso": "compound:20513", "inScheme": "conceptscheme:chemische_stof", "notation": "DC2yC4yAe", "prefLabel": "diethylbutylamine" }, { "id": "concept:ORYGKUIDIMIRNN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "32536-52-0", "formula": "C12H2Br8O", "inchi": "InChI=1S/C12H2Br8O/c13-3-1-5(9(17)11(19)7(3)15)21-6-2-4(14)8(16)12(20)10(6)18/h1-2H", "iupacName": "1,2,3,4-tetrabromo-5-(2,3,4,5-tetrabromophenoxy)benzene", "pubchem": "6537506", "smiles": "C1=C(C(=C(C(=C1Br)Br)Br)Br)OC2=CC(=C(C(=C2Br)Br)Br)Br", "inchikey": "ORYGKUIDIMIRNN-UHFFFAOYSA-N", "seeAlso": "compound:6537506", "closeMatch": [ "wise:CAS_32536-52-0", "concept:ORYGKUIDIMIRNN-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_32536-52-0", "concept:ORYGKUIDIMIRNN-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_32536-52-0", "concept:ORYGKUIDIMIRNN-UHFFFAOYSA-N" ], "prefLabel": "octabroomdifenylether", "semanticRelation": [ "wise:CAS_32536-52-0", "concept:ORYGKUIDIMIRNN-UHFFFAOYSA-N" ] }, { "id": "concept:OSAYFGJUEOYRHY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "89-21-4", "formula": "C7H6ClNO3", "inchi": "InChI=1S/C7H6ClNO3/c1-12-7-3-2-5(8)4-6(7)9(10)11/h2-4H,1H3", "iupacName": "4-chloro-1-methoxy-2-nitrobenzene", "pubchem": "66631", "smiles": "COC1=C(C=C(C=C1)Cl)[N+](=O)[O-]", "inchikey": "OSAYFGJUEOYRHY-UHFFFAOYSA-N", "seeAlso": "compound:66631", "inScheme": "conceptscheme:chemische_stof", "notation": "4Cl2NO2ansl", "prefLabel": "4-chloor-2-nitroanisool" }, { "id": "concept:OSCXYTRISGREIM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "5976-47-6", "formula": "C3H5ClO", "inchi": "InChI=1S/C3H5ClO/c1-3(4)2-5/h5H,1-2H2", "iupacName": "2-chloroprop-2-en-1-ol", "pubchem": "80076", "smiles": "C=C(CO)Cl", "inchikey": "OSCXYTRISGREIM-UHFFFAOYSA-N", "seeAlso": "compound:80076", "inScheme": "conceptscheme:chemische_stof", "notation": "2Cl2C3eol", "prefLabel": "2-chloor-2-propeen-ol" }, { "id": "concept:OSDLLIBGSJNGJE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "88-04-0", "formula": "C8H9ClO", "inchi": "InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3", "iupacName": "4-Chloro-3,5-dimethylphenol", "pubchem": "2723", "smiles": "CC1=CC(=CC(=C1Cl)C)O", "inchikey": "OSDLLIBGSJNGJE-UHFFFAOYSA-N", "seeAlso": "compound:2723", "altLabel": "4-chloor-3,5-dimethylfenol", "inScheme": "conceptscheme:chemische_stof", "notation": "clxlnl", "prefLabel": "chloorxylenol" }, { "id": "concept:OSDWBNJEKMUWAV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "107-05-1", "formula": "C3H5Cl", "inchi": "InChI=1S/C3H5Cl/c1-2-3-4/h2H,1,3H2", "iupacName": "3-chloroprop-1-ene", "pubchem": "7850", "smiles": "C=CCCl", "inchikey": "OSDWBNJEKMUWAV-UHFFFAOYSA-N", "seeAlso": "compound:7850", "closeMatch": [ "wise:CAS_107-05-1", "concept:OSDWBNJEKMUWAV-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_107-05-1", "concept:OSDWBNJEKMUWAV-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_107-05-1", "concept:OSDWBNJEKMUWAV-UHFFFAOYSA-N" ], "notation": "3ClC3e", "prefLabel": "3-chloorpropeen", "semanticRelation": [ "wise:CAS_107-05-1", "concept:OSDWBNJEKMUWAV-UHFFFAOYSA-N" ] }, { "id": "concept:OSGAYBCDTDRGGQ-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "146522-67-0", "151621-69-1", "23296-15-3", "326855-67-8", "7778-18-9", "99400-01-8" ], "formula": "CaO4S", "inchi": "InChI=1S/Ca.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2", "iupacName": "CALCIUM SULFATE", "pubchem": "24497", "smiles": "[O-]S(=O)(=O)[O-].[Ca+2]", "inchikey": "OSGAYBCDTDRGGQ-UHFFFAOYSA-L", "seeAlso": "compound:24497", "inScheme": "conceptscheme:chemische_stof", "notation": "CaSO4", "prefLabel": "calciumsulfaat" }, { "id": "concept:OSOUNOBYRMOXQQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "108-41-8", "formula": "C7H7Cl", "inchi": "InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3", "iupacName": "1-Chloro-3-methylbenzene", "pubchem": "7931", "smiles": "CC1=CC(=CC=C1)Cl", "inchikey": "OSOUNOBYRMOXQQ-UHFFFAOYSA-N", "seeAlso": "compound:7931", "closeMatch": [ "wise:CAS_108-41-8", "concept:OSOUNOBYRMOXQQ-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_108-41-8", "concept:OSOUNOBYRMOXQQ-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_108-41-8", "concept:OSOUNOBYRMOXQQ-UHFFFAOYSA-N" ], "notation": "3ClTol", "prefLabel": "3-chloortolueen", "semanticRelation": [ "wise:CAS_108-41-8", "concept:OSOUNOBYRMOXQQ-UHFFFAOYSA-N" ] }, { "id": "concept:OSUHJPCHFDQAIT-GFCCVEGCSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "100646-51-3", "formula": "C19H17ClN2O4", "inchi": "InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3/t12-/m1/s1", "iupacName": "ethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate", "pubchem": "1617113", "smiles": "CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl", "inchikey": "OSUHJPCHFDQAIT-GFCCVEGCSA-N", "seeAlso": "compound:1617113", "altLabel": "quizalofop-P-ethyl", "inScheme": "conceptscheme:chemische_stof", "notation": "quizlfPC2y", "prefLabel": "quizalofop-p-ethyl" }, { "id": "concept:OSUHJPCHFDQAIT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "76578-14-8", "89468-49-5" ], "formula": "C19H17ClN2O4", "inchi": "InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3", "iupacName": "ethyl 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate", "pubchem": "53518", "smiles": "CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl", "inchikey": "OSUHJPCHFDQAIT-UHFFFAOYSA-N", "seeAlso": "compound:53518", "inScheme": "conceptscheme:chemische_stof", "notation": "quizlfC2y", "prefLabel": "quizalofop-ethyl" }, { "id": "concept:OTFDPNXIVHBTKW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "51012-32-9", "formula": "C15H25ClN2O4S", "inchi": "InChI=1S/C15H24N2O4S.ClH/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3;/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18);1H", "iupacName": "diethyl-[2-[(2-methoxy-5-methylsulfonylbenzoyl)amino]ethyl]azanium chloride", "pubchem": "39855", "smiles": "CC[NH+](CC)CCNC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)OC.[Cl-]", "inchikey": "OTFDPNXIVHBTKW-UHFFFAOYSA-N", "seeAlso": "compound:39855", "inScheme": "conceptscheme:chemische_stof", "notation": "tiapde", "prefLabel": "tiapride" }, { "id": "concept:OTMSDBZUPAUEDD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "74-84-0", "formula": "C2H6", "inchi": "InChI=1S/C2H6/c1-2/h1-2H3", "iupacName": "ETHANE", "pubchem": "6324", "smiles": "CC", "inchikey": "OTMSDBZUPAUEDD-UHFFFAOYSA-N", "seeAlso": "compound:6324", "inScheme": "conceptscheme:chemische_stof", "notation": "C2a", "prefLabel": "ethaan" }, { "id": "concept:OTPSWLRZXRHDNX-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "109702-19-4", "118480-78-7", "1192-70-7", "1320-68-9", "13463-41-7", "14376-32-0", "15686-64-3", "162400-43-3", "16782-00-6", "17652-47-0", "192458-89-2", "208398-70-3", "226883-65-4", "244778-79-8", "31089-48-2", "3138-01-0", "35430-20-7", "3590-23-6", "39412-61-8", "51148-10-8", "51406-57-6", "55172-61-7", "74261-71-5" ], "formula": "C10H8N2O2S2Zn", "inchi": "InChI=1S/2C5H5NOS.Zn/c2*7-6-4-2-1-3-5(6)8;/h2*1-4,8H;/q;;+2/p-2", "iupacName": "zinc 1-oxidopyridin-1-ium-2-thiolate", "pubchem": "26041", "smiles": "C1=CC=[N+](C(=C1)[S-])[O-].C1=CC=[N+](C(=C1)[S-])[O-].[Zn+2]", "inchikey": "OTPSWLRZXRHDNX-UHFFFAOYSA-L", "seeAlso": "compound:26041", "inScheme": "conceptscheme:chemische_stof", "notation": "Znprton", "prefLabel": "zinkpyrithion" }, { "id": "concept:OTSYFFDVDLHIKX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "4534-49-0", "formula": "C19H32", "inchi": "InChI=1S/C19H32/c1-3-5-7-8-11-15-18(14-10-6-4-2)19-16-12-9-13-17-19/h9,12-13,16-18H,3-8,10-11,14-15H2,1-2H3", "iupacName": "tridecan-6-ylbenzene", "pubchem": "20632", "smiles": "CCCCCCCC(CCCCC)C1=CC=CC=C1", "inchikey": "OTSYFFDVDLHIKX-UHFFFAOYSA-N", "seeAlso": "compound:20632", "inScheme": "conceptscheme:chemische_stof", "notation": "1C5yC8yBen", "prefLabel": "1-(pentyloctyl)-benzeen" }, { "id": "concept:OTVAEFIXJLOWRX-NXEZZACHSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "14786-51-7", "15318-45-3", "32430-04-9", "3785-14-6", "90-91-5" ], "formula": "C12H15Cl2NO5S", "inchi": "InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1", "iupacName": "2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide", "pubchem": "27200", "smiles": "CS(=O)(=O)C1=CC=C(C=C1)C(C(CO)NC(=O)C(Cl)Cl)O", "inchikey": "OTVAEFIXJLOWRX-NXEZZACHSA-N", "seeAlso": "compound:27200", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "thiamfenicol" }, { "id": "concept:OUCCVXVYGFBXSV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "953-17-3", "formula": "C9H12ClO2PS3", "inchi": "InChI=1S/C9H12ClO2PS3/c1-11-13(14,12-2)16-7-15-9-5-3-8(10)4-6-9/h3-6H,7H2,1-2H3", "iupacName": "(4-chlorophenyl)sulfanylmethylsulfanyl-dimethoxy-sulfanylidenephosphorane", "pubchem": "13721", "smiles": "COP(=S)(OC)SCSC1=CC=C(C=C1)Cl", "inchikey": "OUCCVXVYGFBXSV-UHFFFAOYSA-N", "seeAlso": "compound:13721", "inScheme": "conceptscheme:chemische_stof", "notation": "carbfntoC1y", "prefLabel": "carbofenothion-methyl" }, { "id": "concept:OUNSASXJZHBGAI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "3811-49-2", "90293-10-0", "90293-16-6" ], "formula": "C8H9O3PS", "inchi": "InChI=1S/C8H9O3PS/c1-9-12(13)10-6-7-4-2-3-5-8(7)11-12/h2-5H,6H2,1H3", "iupacName": "8-methoxy-8-sulfanylidene-7,9-dioxa-8$l^{5}-phosphabicyclo[4.4.0]deca-1,3,5-triene", "pubchem": "19657", "smiles": "COP1(=S)OCC2=CC=CC=C2O1", "inchikey": "OUNSASXJZHBGAI-UHFFFAOYSA-N", "seeAlso": "compound:19657", "inScheme": "conceptscheme:chemische_stof", "notation": "DOxbzfs", "prefLabel": "dioxabenzofos" }, { "id": "concept:OVSKIKFHRZPJSS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "15183-39-8", "94-75-7" ], "formula": "C8H6Cl2O3", "inchi": "InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)", "iupacName": "2-(2,4-dichlorophenoxy)acetic acid", "pubchem": "1486", "smiles": "C1=CC(=C(C=C1Cl)Cl)OCC(=O)O", "inchikey": "OVSKIKFHRZPJSS-UHFFFAOYSA-N", "seeAlso": "compound:1486", "altLabel": [ "(2,4-dichloorfenoxy)-azijnzuur (2,4-d)", "2,4-dichloorfenoxyazijnzuur" ], "closeMatch": [ "wise:CAS_94-75-7", "concept:OVSKIKFHRZPJSS-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_94-75-7", "concept:OVSKIKFHRZPJSS-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_94-75-7", "concept:OVSKIKFHRZPJSS-UHFFFAOYSA-N" ], "notation": "24D", "prefLabel": "(2,4-dichloorfenoxy)azijnzuur (2,4-d)", "semanticRelation": [ "wise:CAS_94-75-7", "concept:OVSKIKFHRZPJSS-UHFFFAOYSA-N" ] }, { "id": "concept:OVWYEQOVUDKZNU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "620-23-5", "formula": "C8H8O", "inchi": "InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3", "iupacName": "3-Methylbenzaldehyde", "pubchem": "12105", "smiles": "CC1=CC(=CC=C1)C=O", "inchikey": "OVWYEQOVUDKZNU-UHFFFAOYSA-N", "seeAlso": "compound:12105", "inScheme": "conceptscheme:chemische_stof", "notation": "3C1yBenAh", "prefLabel": "3-methylbenzaldehyde" }, { "id": "concept:OWBTYPJTUOEWEK-ZXZARUISSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "513-85-9", "5341-95-7" ], "formula": "C4H10O2", "inchi": "InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4+", "iupacName": "(2R,3S)-butane-2,3-diol", "pubchem": "220010", "smiles": "CC(C(C)O)O", "inchikey": "OWBTYPJTUOEWEK-ZXZARUISSA-N", "seeAlso": "compound:220010", "inScheme": "conceptscheme:chemische_stof", "notation": "23C4aDol", "prefLabel": "dimethylglycol" }, { "id": "concept:OWDLFBLNMPCXSD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "58810-48-3", "75789-32-1" ], "formula": "C14H16ClNO3", "inchi": "InChI=1S/C14H16ClNO3/c1-9-4-3-5-10(2)13(9)16(12(17)8-15)11-6-7-19-14(11)18/h3-5,11H,6-8H2,1-2H3", "iupacName": "2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide", "pubchem": "42850", "smiles": "CC1=C(C(=CC=C1)C)N(C2CCOC2=O)C(=O)CCl", "inchikey": "OWDLFBLNMPCXSD-UHFFFAOYSA-N", "seeAlso": "compound:42850", "inScheme": "conceptscheme:chemische_stof", "notation": "ofrce", "prefLabel": "ofurace" }, { "id": "concept:OWEGWHBOCFMBLP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "38083-17-9", "formula": "C15H17ClN2O2", "inchi": "InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3", "iupacName": "1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one", "pubchem": "37907", "smiles": "CC(C)(C)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl", "inchikey": "OWEGWHBOCFMBLP-UHFFFAOYSA-N", "seeAlso": "compound:37907", "inScheme": "conceptscheme:chemische_stof", "notation": "climbzle", "prefLabel": "climbazole" }, { "id": "concept:OWQCHLFKOGVODW-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "73606-19-6", "formula": "C8ClF16KO4S", "inchi": "InChI=1S/C8HClF16O4S.K/c9-5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)29-7(22,23)8(24,25)30(26,27)28;/h(H,26,27,28);/q;+1/p-1", "iupacName": "potassium;2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonate", "pubchem": "25210512", "smiles": "C(C(C(C(F)(F)Cl)(F)F)(F)F)(C(C(OC(C(F)(F)S(=O)(=O)[O-])(F)F)(F)F)(F)F)(F)F.[K+]", "inchikey": "OWQCHLFKOGVODW-UHFFFAOYSA-M", "seeAlso": "compound:25210512", "inScheme": "conceptscheme:chemische_stof", "notation": "9Cl-PF3ONS", "prefLabel": "9-Chloorhexadecafluor-3-oxanonaansulfonzuur" }, { "id": "concept:OWRCNXZUPFZXOS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "102-06-7", "25323-69-7", "33505-70-3", "39291-21-9", "55556-10-0" ], "formula": "C13H13N3", "inchi": "InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16)", "iupacName": "1,2-di(phenyl)guanidine", "pubchem": "7594", "smiles": "C1=CC=C(C=C1)NC(=NC2=CC=CC=C2)N", "inchikey": "OWRCNXZUPFZXOS-UHFFFAOYSA-N", "seeAlso": "compound:7594", "inScheme": "conceptscheme:chemische_stof", "notation": "13DFygandne", "prefLabel": "1,3-difenylguanidine" }, { "id": "concept:OWTFKEBRIAXSMO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11118-55-1", "15502-74-6" ], "formula": "AsO3-3", "inchi": "InChI=1S/AsO3/c2-1(3)4/q-3", "iupacName": "arsorite", "pubchem": "544", "smiles": "[O-][As]([O-])[O-]", "inchikey": "OWTFKEBRIAXSMO-UHFFFAOYSA-N", "seeAlso": "compound:544", "inScheme": "conceptscheme:chemische_stof", "notation": "AsO2", "prefLabel": "arseniet" }, { "id": "concept:OWUZCVPRFKSBRG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "90035-08-8", "formula": "C33H25F3O4", "inchi": "InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,38H,17-19H2", "iupacName": "2-hydroxy-3-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-4-one", "pubchem": "91748", "smiles": "C1C(CC2=CC=CC=C2C1C3=C(OC4=CC=CC=C4C3=O)O)C5=CC=C(C=C5)OCC6=CC=C(C=C6)C(F)(F)F", "inchikey": "OWUZCVPRFKSBRG-UHFFFAOYSA-N", "seeAlso": "compound:91748", "inScheme": "conceptscheme:chemische_stof", "notation": "flocmfn", "prefLabel": "flocoumafen" }, { "id": "concept:OWXJKYNZGFSVRC-IHWYPQMZSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "16136-84-8", "590-21-6" ], "formula": "C3H5Cl", "inchi": "InChI=1S/C3H5Cl/c1-2-3-4/h2-3H,1H3/b3-2-", "iupacName": "(Z)-1-chloroprop-1-ene", "pubchem": "5326315", "smiles": "CC=CCl", "inchikey": "OWXJKYNZGFSVRC-IHWYPQMZSA-N", "seeAlso": "compound:5326315", "inScheme": "conceptscheme:chemische_stof", "notation": "c1Cl1C3e", "prefLabel": "cis-1-chloor-1-propeen" }, { "id": "concept:OWXJKYNZGFSVRC-NSCUHMNNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "16136-85-9", "36472-34-1" ], "formula": "C3H5Cl", "inchi": "InChI=1S/C3H5Cl/c1-2-3-4/h2-3H,1H3/b3-2+", "iupacName": "['1-chloroprop-1-ene', '(E)-1-chloroprop-1-ene']", "pubchem": "5284364", "smiles": "CC=CCl", "inchikey": "OWXJKYNZGFSVRC-NSCUHMNNSA-N", "seeAlso": "compound:5284364", "inScheme": "conceptscheme:chemische_stof", "notation": "t1Cl1C3e", "prefLabel": "trans-1-chloor-1-propeen" }, { "id": "concept:OWZPCEFYPSAJFR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "152212-20-9", "39403-80-0", "88-85-7" ], "formula": "C10H12N2O5", "inchi": "InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3", "iupacName": "2-butan-2-yl-4,6-dinitrophenol", "pubchem": "6950", "smiles": "CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O", "inchikey": "OWZPCEFYPSAJFR-UHFFFAOYSA-N", "seeAlso": "compound:6950", "altLabel": "2-sec-butyl-4,6-dinitrofenol", "closeMatch": [ "wise:CAS_88-85-7", "concept:OWZPCEFYPSAJFR-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_88-85-7", "concept:OWZPCEFYPSAJFR-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_88-85-7", "concept:OWZPCEFYPSAJFR-UHFFFAOYSA-N" ], "notation": "Dnsb", "prefLabel": "dinoseb", "semanticRelation": [ "wise:CAS_88-85-7", "concept:OWZPCEFYPSAJFR-UHFFFAOYSA-N" ] }, { "id": "concept:OWZREIFADZCYQD-DXCJPMOASA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "64363-96-8", "formula": "C22H19Br2NO3", "inchi": "InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18?,20-/m0/s1", "iupacName": "[cyano-[3-(phenoxy)phenyl]methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate", "pubchem": "47354", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C", "inchikey": "OWZREIFADZCYQD-DXCJPMOASA-N", "seeAlso": "compound:47354", "inScheme": "conceptscheme:chemische_stof", "notation": "tdmtn", "prefLabel": "trans-deltamethrin" }, { "id": "concept:OWZREIFADZCYQD-NSHGMRRFSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "52918-63-5", "55700-96-4", "62229-77-0" ], "formula": "C22H19Br2NO3", "inchi": "InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1", "iupacName": "[(S)-cyano-[3-(phenoxy)phenyl]methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate", "pubchem": "40585", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C", "inchikey": "OWZREIFADZCYQD-NSHGMRRFSA-N", "seeAlso": "compound:40585", "inScheme": "conceptscheme:chemische_stof", "notation": "dmtn", "prefLabel": "deltamethrin" }, { "id": "concept:OXFUXNFMHFCELM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "513-02-0", "formula": "C9H21O4P", "inchi": "InChI=1S/C9H21O4P/c1-7(2)11-14(10,12-8(3)4)13-9(5)6/h7-9H,1-6H3", "iupacName": "['tripropan-2-yl phosphate', 'hydroxy-tri(propan-2-yloxy)phosphanium']", "pubchem": "68188", "smiles": "CC(C)OP(=O)(OC(C)C)OC(C)C", "inchikey": "OXFUXNFMHFCELM-UHFFFAOYSA-N", "seeAlso": "compound:68188", "inScheme": "conceptscheme:chemische_stof", "notation": "TiC3yPO4", "prefLabel": "triisopropylfosfaat" }, { "id": "concept:OXHDYFKENBXUEM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "174491-47-5", "174491-49-7", "174491-50-0", "2439-99-8" ], "formula": "C4H11NO8P2", "inchi": "InChI=1S/C4H11NO8P2/c6-4(7)1-5(2-14(8,9)10)3-15(11,12)13/h1-3H2,(H,6,7)(H2,8,9,10)(H2,11,12,13)", "iupacName": "2-(bis(phosphonomethyl)amino)acetic acid", "pubchem": "17112", "smiles": "C(C(=O)O)N(CP(=O)(O)O)CP(=O)(O)O", "inchikey": "OXHDYFKENBXUEM-UHFFFAOYSA-N", "seeAlso": "compound:17112", "inScheme": "conceptscheme:chemische_stof", "notation": "glyfsnt", "prefLabel": "glyfosine" }, { "id": "concept:OXNIZHLAWKMVMX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "189195-39-9", "190402-10-9", "29663-11-4", "88-89-1" ], "formula": "C6H3N3O7", "inchi": "InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H", "iupacName": "2,4,6-Trinitrophenol", "pubchem": "6954", "smiles": "C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]", "inchikey": "OXNIZHLAWKMVMX-UHFFFAOYSA-N", "seeAlso": "compound:6954", "inScheme": "conceptscheme:chemische_stof", "notation": "246TNO2Fol", "prefLabel": "2,4,6-trinitrofenol" }, { "id": "concept:OXOZHAWWRPCVGL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1066-40-6", "2004-14-0" ], "formula": "C3H9LiOSi", "inchi": "InChI=1S/C3H9OSi.Li/c1-5(2,3)4;/h1-3H3;/q-1;+1", "iupacName": "lithium trimethyl-oxidosilane", "pubchem": "74821", "smiles": "[Li+].C[Si](C)(C)[O-]", "inchikey": "OXOZHAWWRPCVGL-UHFFFAOYSA-N", "seeAlso": "compound:74821", "inScheme": "conceptscheme:chemische_stof", "notation": "C3yslnl", "prefLabel": "trimethylsilanol" }, { "id": "concept:OXQHJIGWZNIQDS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3453-99-4", "formula": "C6H14O2", "inchi": "InChI=1S/C6H14O2/c1-5-6(2,7-3)8-4/h5H2,1-4H3", "iupacName": "2,2-Dimethoxybutane", "pubchem": "137941", "smiles": "CCC(C)(OC)OC", "inchikey": "OXQHJIGWZNIQDS-UHFFFAOYSA-N", "seeAlso": "compound:137941", "inScheme": "conceptscheme:chemische_stof", "notation": "22DC1oxC4a", "prefLabel": "2,2-dimethoxybutaan" }, { "id": "concept:OYEHPCDNVJXUIW-AHCXROLUSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14119-33-6", "formula": "Pu", "inchi": "InChI=1S/Pu/i1-4", "iupacName": "plutonium-240", "pubchem": "104728", "smiles": "[Pu]", "inchikey": "OYEHPCDNVJXUIW-AHCXROLUSA-N", "seeAlso": "compound:104728", "inScheme": "conceptscheme:chemische_stof", "notation": "Pu240", "prefLabel": "plutonium 240" }, { "id": "concept:OYEHPCDNVJXUIW-FTXFMUIASA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "15117-48-3", "97918-67-7" ], "formula": "Pu", "inchi": "InChI=1S/Pu/i1-5", "iupacName": "plutonium-239", "pubchem": "61782", "smiles": "[Pu]", "inchikey": "OYEHPCDNVJXUIW-FTXFMUIASA-N", "seeAlso": "compound:61782", "inScheme": "conceptscheme:chemische_stof", "notation": "Pu239", "prefLabel": "plutonium 239" }, { "id": "concept:OYEHPCDNVJXUIW-NOHWODKXSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15411-93-5", "formula": "Pu", "inchi": "InChI=1S/Pu/i1-7", "iupacName": "plutonium-237", "pubchem": "105138", "smiles": "[Pu]", "inchikey": "OYEHPCDNVJXUIW-NOHWODKXSA-N", "seeAlso": "compound:105138", "inScheme": "conceptscheme:chemische_stof", "notation": "Pu237", "prefLabel": "plutonium 237" }, { "id": "concept:OYEHPCDNVJXUIW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "22541-44-2", "22541-69-1", "7440-07-5" ], "formula": "Pu", "inchi": "InChI=1S/Pu", "iupacName": "PLUTONIUM", "pubchem": "23940", "smiles": "[Pu]", "inchikey": "OYEHPCDNVJXUIW-UHFFFAOYSA-N", "seeAlso": "compound:23940", "inScheme": "conceptscheme:chemische_stof", "notation": "Pu", "prefLabel": "plutonium" }, { "id": "concept:OYEHPCDNVJXUIW-VENIDDJXSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13981-16-3", "formula": "Pu", "inchi": "InChI=1S/Pu/i1-6", "iupacName": "plutonium-238", "pubchem": "61709", "smiles": "[Pu]", "inchikey": "OYEHPCDNVJXUIW-VENIDDJXSA-N", "seeAlso": "compound:61709", "inScheme": "conceptscheme:chemische_stof", "notation": "Pu238", "prefLabel": "plutonium 238" }, { "id": "concept:OYGQVDSRYXATEL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "375-92-8", "formula": "C7HF15O3S", "inchi": "InChI=1S/C7HF15O3S/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)26(23,24)25/h(H,23,24,25)", "iupacName": "1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonic acid", "pubchem": "67820", "smiles": "C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F", "inchikey": "OYGQVDSRYXATEL-UHFFFAOYSA-N", "seeAlso": "compound:67820", "altLabel": [ "perfluor-1-heptaansulfonzuur", "perfluor-n-heptaansulfonzuur (pfhps)", "perfluor-n-heptaansulfonzuur" ], "inScheme": "conceptscheme:chemische_stof", "notation": [ "L_PFHpS", "PFHpS" ], "prefLabel": "perfluorheptaansulfonzuur (pfhps)" }, { "id": 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"InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3", "iupacName": "(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone", "pubchem": "84098", "smiles": "CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C2=C(ON=C2)C3CC3", "inchikey": "OYIKARCXOQLFHF-UHFFFAOYSA-N", "seeAlso": "compound:84098", "inScheme": "conceptscheme:chemische_stof", "notation": "iOaftl", "prefLabel": "isoxaflutool" }, { "id": "concept:OYPRJOBELJOOCE-RKEGKUSMSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14391-99-2", "formula": "Ca", "inchi": "InChI=1S/Ca/i1+7", "iupacName": "calcium-47", "pubchem": "6335803", "smiles": "[Ca]", "inchikey": "OYPRJOBELJOOCE-RKEGKUSMSA-N", "seeAlso": "compound:6335803", "inScheme": "conceptscheme:chemische_stof", "notation": "Ca47", "prefLabel": "calcium 47" }, { "id": "concept:OYPRJOBELJOOCE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "7440-70-2", "7789-78-8", "8047-59-4" ], "formula": "Ca", "inchi": "InChI=1S/Ca", "iupacName": "Calcium", "pubchem": "5460341", "smiles": "[Ca]", "inchikey": "OYPRJOBELJOOCE-UHFFFAOYSA-N", "seeAlso": "compound:5460341", "closeMatch": [ "wise:CAS_7440-70-2", "concept:OYPRJOBELJOOCE-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_7440-70-2", "concept:OYPRJOBELJOOCE-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_7440-70-2", "concept:OYPRJOBELJOOCE-UHFFFAOYSA-N" ], "notation": "Ca", "prefLabel": "calcium", "semanticRelation": [ "wise:CAS_7440-70-2", "concept:OYPRJOBELJOOCE-UHFFFAOYSA-N" ] }, { "id": "concept:OYTJKRAYGYRUJK-FMCCZJBLSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "119302-91-9", "formula": "C32H53BrN2O4", "inchi": "InChI=1S/C32H53N2O4.BrH/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35;/h5,23-30,36H,1,6-21H2,2-4H3;1H/q+1;/p-1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-;/m0./s1", "iupacName": "[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate bromide", "pubchem": "441351", "smiles": "CC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C.[Br-]", "inchikey": "OYTJKRAYGYRUJK-FMCCZJBLSA-M", "seeAlso": "compound:441351", "inScheme": "conceptscheme:chemische_stof", "notation": "rocrnBr", "prefLabel": "rocuronium bromide" }, { "id": "concept:OZAIFHULBGXAKX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "34241-39-9", "39322-24-2", "58449-80-2", "67035-64-7", "76012-28-7", "78-67-1", "80748-81-8", "95210-41-6" ], "formula": "C8H12N4", "inchi": "InChI=1S/C8H12N4/c1-7(2,5-9)11-12-8(3,4)6-10/h1-4H3", "iupacName": "2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile", "pubchem": "6547", "smiles": "CC(C)(C#N)N=NC(C)(C)C#N", "inchikey": "OZAIFHULBGXAKX-UHFFFAOYSA-N", "seeAlso": "compound:6547", "inScheme": "conceptscheme:chemische_stof", "notation": "22DC1y22aDpp", "prefLabel": "2,2'-dimethyl-2,2'-azodipropiononitril" }, { "id": "concept:OZDGMOYKSFPLSE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "18961-44-9", "18961-45-0", "59204-10-3", "75-55-8" ], "formula": "C3H7N", "inchi": "InChI=1S/C3H7N/c1-3-2-4-3/h3-4H,2H2,1H3", "iupacName": "2-Methylaziridine", "pubchem": "6377", "smiles": "CC1CN1", "inchikey": "OZDGMOYKSFPLSE-UHFFFAOYSA-N", "seeAlso": "compound:6377", "inScheme": "conceptscheme:chemische_stof", "notation": "C3yeimne", "prefLabel": "propyleenimine" }, { "id": "concept:OZHJEQVYCBTHJT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "26101-97-3", "87-83-2" ], "formula": "C7H3Br5", "inchi": "InChI=1S/C7H3Br5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h1H3", "iupacName": "1,2,3,4,5-pentabromo-6-methylbenzene", "pubchem": "6906", "smiles": "CC1=C(C(=C(C(=C1Br)Br)Br)Br)Br", "inchikey": "OZHJEQVYCBTHJT-UHFFFAOYSA-N", "seeAlso": "compound:6906", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "pentabroomtolueen" }, { "id": "concept:OZVBMTJYIDMWIL-AYFBDAFISA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "25614-03-3", "formula": "C32H40BrN5O5", "inchi": "InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1", "iupacName": 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"concept:PAAZPARNPHGIKF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "106-93-4", "624-61-3", "8003-07-4" ], "formula": "C2H4Br2", "inchi": "InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2", "iupacName": "['1,2-dibromoethyne', '1,2-Dibromoethane']", "pubchem": "7839", "smiles": "C(CBr)Br", "inchikey": "PAAZPARNPHGIKF-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2", "seeAlso": "compound:7839", "closeMatch": [ "wise:CAS_106-93-4", "concept:PAAZPARNPHGIKF-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_106-93-4", "concept:PAAZPARNPHGIKF-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_106-93-4", "concept:PAAZPARNPHGIKF-UHFFFAOYSA-N" ], "notation": "12DBrC2a", "prefLabel": "1,2-dibroomethaan", "semanticRelation": [ "wise:CAS_106-93-4", "concept:PAAZPARNPHGIKF-UHFFFAOYSA-N" ] }, { "id": "concept:PALAXWMMBSLIDB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "60044-24-8", "formula": "C12H6Br4", "inchi": "InChI=1S/C12H6Br4/c13-9-4-2-1-3-7(9)8-5-11(15)12(16)6-10(8)14/h1-6H", "iupacName": "1,2,4-tribromo-5-(2-bromophenyl)benzene", "pubchem": "3017170", "smiles": "C1=CC=C(C(=C1)C2=CC(=C(C=C2Br)Br)Br)Br", "inchikey": "PALAXWMMBSLIDB-UHFFFAOYSA-N", "seeAlso": "compound:3017170", "inScheme": "conceptscheme:chemische_stof", "notation": "PBB49", "prefLabel": "2,2',4,5'-tetrabroombifenyl" }, { "id": "concept:PAPBSGBWRJIAAV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "24980-41-4", "502-44-3", "52004-64-5", "67184-99-0", "80137-66-2" ], "formula": "C6H10O2", "inchi": "InChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2", "iupacName": "oxepan-2-one", "pubchem": "10401", "smiles": "C1CCC(=O)OCC1", "inchikey": "PAPBSGBWRJIAAV-UHFFFAOYSA-N", "seeAlso": "compound:10401", "inScheme": "conceptscheme:chemische_stof", "notation": "2Oxepnn", "prefLabel": "2-oxepanon" }, { "id": "concept:PASDCCFISLVPSO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "98-88-4", "formula": "C7H5ClO", "inchi": "InChI=1S/C7H5ClO/c8-7(9)6-4-2-1-3-5-6/h1-5H", "iupacName": "BENZOYL CHLORIDE", "pubchem": "7412", "smiles": "C1=CC=C(C=C1)C(=O)Cl", "inchikey": "PASDCCFISLVPSO-UHFFFAOYSA-N", "seeAlso": "compound:7412", "inScheme": "conceptscheme:chemische_stof", "notation": "benzyCl", "prefLabel": "benzoylchloride" }, { "id": "concept:PAYRUJLWNCNPSJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "146997-94-6", "17843-02-6", "37342-16-8", "53894-37-4", "62-53-3" ], "formula": "C6H7N", "inchi": "InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2", "iupacName": "Aniline", "pubchem": "6115", "smiles": "C1=CC=C(C=C1)N", "inchikey": "PAYRUJLWNCNPSJ-UHFFFAOYSA-N", "seeAlso": "compound:6115", "closeMatch": [ "wise:CAS_62-53-3", "concept:PAYRUJLWNCNPSJ-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_62-53-3", "concept:PAYRUJLWNCNPSJ-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_62-53-3", "concept:PAYRUJLWNCNPSJ-UHFFFAOYSA-N" ], "notation": "An", "prefLabel": "aniline", "semanticRelation": [ "wise:CAS_62-53-3", "concept:PAYRUJLWNCNPSJ-UHFFFAOYSA-N" ] }, { "id": "concept:PBFOWFPZALCTIY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "86029-64-3", "formula": "C12H5Br5", "inchi": "InChI=1S/C12H5Br5/c13-7-4-10(16)12(11(17)5-7)6-1-2-8(14)9(15)3-6/h1-5H", "iupacName": "1,3,5-tribromo-2-(3,4-dibromophenyl)benzene", "pubchem": "154485", "smiles": "C1=CC(=C(C=C1C2=C(C=C(C=C2Br)Br)Br)Br)Br", "inchikey": "PBFOWFPZALCTIY-UHFFFAOYSA-N", "seeAlso": "compound:154485", "inScheme": "conceptscheme:chemische_stof", "notation": "PBDE119", "prefLabel": "2,3',4,4',6-pentabroomdifenylether" }, { "id": "concept:PBGKNXWGYQPUJK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "89-63-4", "formula": "C6H5ClN2O2", "inchi": "InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2", "iupacName": "4-Chloro-2-nitroaniline", "pubchem": "6979", "smiles": "C1=CC(=C(C=C1Cl)[N+](=O)[O-])N", "inchikey": "PBGKNXWGYQPUJK-UHFFFAOYSA-N", "seeAlso": "compound:6979", "closeMatch": [ "wise:CAS_89-63-4", "concept:PBGKNXWGYQPUJK-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_89-63-4", "concept:PBGKNXWGYQPUJK-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_89-63-4", "concept:PBGKNXWGYQPUJK-UHFFFAOYSA-N" ], "notation": "4Cl2NO2An", "prefLabel": "4-chloor-2-nitroaniline", "semanticRelation": [ "wise:CAS_89-63-4", "concept:PBGKNXWGYQPUJK-UHFFFAOYSA-N" ] }, { "id": "concept:PBKONEOXTCPAFI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "120-82-1", "63697-18-7" ], "formula": "C6H3Cl3", "inchi": "InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H", "iupacName": "1,2,4-trichlorobenzene", "pubchem": "13", "smiles": "C1=CC(=C(C=C1Cl)Cl)Cl", "inchikey": "PBKONEOXTCPAFI-UHFFFAOYSA-N", "seeAlso": "compound:13", "closeMatch": [ "wise:CAS_120-82-1", "concept:PBKONEOXTCPAFI-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_120-82-1", "concept:PBKONEOXTCPAFI-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_120-82-1", "concept:PBKONEOXTCPAFI-UHFFFAOYSA-N" ], "notation": "124TClBen", "prefLabel": "1,2,4-trichloorbenzeen", "semanticRelation": [ "wise:CAS_120-82-1", "concept:PBKONEOXTCPAFI-UHFFFAOYSA-N" ] }, { "id": "concept:PCCSBWNGDMYFCW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "131807-57-3", "formula": "C22H18N2O4", "inchi": 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"dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "15456-07-2", "33019-35-1", "59597-42-1", "7440-57-5" ], "formula": "Au", "inchi": "InChI=1S/Au", "iupacName": "GOLD", "pubchem": "23985", "smiles": "[Au]", "inchikey": "PCHJSUWPFVWCPO-UHFFFAOYSA-N", "seeAlso": "compound:23985", "inScheme": "conceptscheme:chemische_stof", "notation": "Au", "prefLabel": "goud" }, { "id": "concept:PCIUEQPBYFRTEM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "335-76-2", "formula": "C10HF19O2", "inchi": "InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31)", "iupacName": "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoic acid", "pubchem": "9555", "smiles": "C(=O)(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O", "inchikey": "PCIUEQPBYFRTEM-UHFFFAOYSA-N", "seeAlso": "compound:9555", "altLabel": [ "perfluor-n-decaanzuur", "perfluordecaanzuur 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"dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "638-37-9", "formula": "C4H6O2", "inchi": "InChI=1S/C4H6O2/c5-3-1-2-4-6/h3-4H,1-2H2", "iupacName": "BUTANEDIAL", "pubchem": "12524", "smiles": "C(CC=O)C=O", "inchikey": "PCSMJKASWLYICJ-UHFFFAOYSA-N", "seeAlso": "compound:12524", "inScheme": "conceptscheme:chemische_stof", "notation": "succAh", "prefLabel": "succinaldehyde" }, { "id": "concept:PCZHWPSNPWAQNF-LMOVPXPDSA-K", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "135326-11-3", "formula": "C23H30GdN3O11", "inchi": "InChI=1S/C23H33N3O11.Gd/c1-2-37-18-5-3-16(4-6-18)9-17(26(14-22(33)34)15-23(35)36)10-24(11-19(27)28)7-8-25(12-20(29)30)13-21(31)32;/h3-6,17H,2,7-15H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36);/q;+3/p-3/t17-;/m0./s1", "iupacName": "2-[[(2S)-2-[bis(2-oxido-2-oxoethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(2-oxido-2-oxoethyl)amino]ethyl]amino]acetate; gadolinium(+3) cation; hydron", "pubchem": "219084", "smiles": "[H+].[H+].CCOC1=CC=C(C=C1)CC(CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Gd+3]", "inchikey": "PCZHWPSNPWAQNF-LMOVPXPDSA-K", "seeAlso": "compound:219084", "inScheme": "conceptscheme:chemische_stof", "notation": "gadxzr", "prefLabel": "gadoxeetzuur" }, { "id": "concept:PDQAZBWRQCGBEV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12261-94-8", "26856-29-1", "71836-04-9", "90613-75-5", "96-45-7", "96-46-8" ], "formula": "C3H6N2S", "inchi": "InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)", "iupacName": "imidazolidine-2-thione", "pubchem": "7300", "smiles": "C1CN=C(N1)S", "inchikey": "PDQAZBWRQCGBEV-UHFFFAOYSA-N", "seeAlso": "compound:7300", "inScheme": "conceptscheme:chemische_stof", "notation": "C2yetourum", "prefLabel": "ethyleenthioureum" }, { "id": "concept:PEDCQBHIVMGVHV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "175385-78-1", "25618-55-7", "29796-42-7", "30049-52-6", "37228-54-9", "56-81-5", "64333-26-2", "75398-78-6", "78630-16-7", "8013-25-0", "8043-29-6" ], "formula": "C3H8O3", "inchi": "InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2", "iupacName": "PROPANE-1,2,3-TRIOL", "pubchem": "753", "smiles": "C(C(CO)O)O", "inchikey": "PEDCQBHIVMGVHV-UHFFFAOYSA-N", "seeAlso": "compound:753", "inScheme": "conceptscheme:chemische_stof", "notation": "glycrne", "prefLabel": "glycerine" }, { "id": "concept:PEGCITODQASXKH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2129-89-7", "formula": "C13H13OP", "inchi": "InChI=1S/C13H13OP/c1-15(14,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3", "iupacName": "(methyl-phenylphosphoryl)benzene", "pubchem": "75041", "smiles": "CP(=O)(C1=CC=CC=C1)C2=CC=CC=C2", "inchikey": "PEGCITODQASXKH-UHFFFAOYSA-N", "seeAlso": "compound:75041", "inScheme": "conceptscheme:chemische_stof", "notation": "C1yDFyPO", "prefLabel": "methyldifenylfosfineoxide" }, { "id": "concept:PESKGJQREUXSRR-JDIFZLMISA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "601-53-6", "formula": "C27H46O", "inchi": "InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20-,22+,23-,24+,25+,26+,27-/m1/s1", "iupacName": "(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one", "pubchem": "92132", "smiles": "CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C", "inchikey": "PESKGJQREUXSRR-JDIFZLMISA-N", "seeAlso": "compound:92132", "inScheme": "conceptscheme:chemische_stof", "notation": "5bcholet3on", "prefLabel": "5-beta-cholestan-3-one" }, { "id": "concept:PESKGJQREUXSRR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15600-08-5", "formula": "C27H46O", "inchi": "InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3", "iupacName": "10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one", "pubchem": "85881", "smiles": "CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C", "inchikey": "PESKGJQREUXSRR-UHFFFAOYSA-N", "seeAlso": "compound:85881", "inScheme": "conceptscheme:chemische_stof", "notation": "5acholet3on", "prefLabel": "5-alfa-cholestan-3-one" }, { "id": "concept:PFEFOYRSMXVNEL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11100-56-4", "1333-60-4", "19879-87-9", "50356-20-2", "53320-88-0", "732-26-3" ], "formula": "C18H30O", "inchi": "InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3", "iupacName": "2,4,6-tritert-butylphenol", "pubchem": "12902", "smiles": "CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C", "inchikey": "PFEFOYRSMXVNEL-UHFFFAOYSA-N", "seeAlso": "compound:12902", "inScheme": "conceptscheme:chemische_stof", "notation": "246TttC4yFol", "prefLabel": "2,4,6-tri-tert-butylfenol" }, { "id": "concept:PFEOZHBOMNWTJB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "96-14-0", "formula": "C6H14", "inchi": "InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3", "iupacName": "3-Methylpentane", "pubchem": "7282", "smiles": "CCC(C)CC", "inchikey": "PFEOZHBOMNWTJB-UHFFFAOYSA-N", "seeAlso": "compound:7282", "inScheme": "conceptscheme:chemische_stof", "notation": "3C1yC5a", "prefLabel": "3-methylpentaan" }, { "id": "concept:PFIADAMVCJPXSF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2675-77-6", "formula": "C8H8Cl2O2", "inchi": "InChI=1S/C8H8Cl2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3", "iupacName": "1,4-Dichloro-2,5-dimethoxybenzene", "pubchem": "17581", "smiles": "COC1=CC(=C(C=C1Cl)OC)Cl", "inchikey": "PFIADAMVCJPXSF-UHFFFAOYSA-N", "seeAlso": "compound:17581", "inScheme": "conceptscheme:chemische_stof", "notation": "Clnb", "prefLabel": "chloroneb" }, { "id": "concept:PFJJMJDEVDLPNE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "98730-04-2", "formula": "C11H11Cl2NO2", "inchi": "InChI=1S/C11H11Cl2NO2/c1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h2-5,7,10H,6H2,1H3", "iupacName": "2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone", "pubchem": "62306", "smiles": "CC1COC2=CC=CC=C2N1C(=O)C(Cl)Cl", "inchikey": "PFJJMJDEVDLPNE-UHFFFAOYSA-N", "seeAlso": "compound:62306", "inScheme": "conceptscheme:chemische_stof", "notation": "benoacr", "prefLabel": "benoxacor" }, { "id": "concept:PFRYFZZSECNQOL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "28676-13-3", "41576-40-3", "97-56-3" ], "formula": "C14H15N3", "inchi": "InChI=1S/C14H15N3/c1-10-5-3-4-6-14(10)17-16-12-7-8-13(15)11(2)9-12/h3-9H,15H2,1-2H3", "iupacName": "2-methyl-4-(2-methylphenyl)diazenylaniline", "pubchem": "7340", "smiles": "CC1=CC=CC=C1N=NC2=CC(=C(C=C2)N)C", "inchikey": "PFRYFZZSECNQOL-UHFFFAOYSA-N", "seeAlso": "compound:7340", "altLabel": "c.i. solvent yellow 3", "inScheme": "conceptscheme:chemische_stof", "notation": "cisyw3", "prefLabel": "C.I. Solvent Yellow 3" }, { "id": "concept:PFURGBBHAOXLIO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1792-81-0", "54383-22-1", "931-17-9" ], "formula": "C6H12O2", "inchi": "InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2", "iupacName": "Cyclohexane-1,2-diol", "pubchem": "13601", "smiles": "C1CCC(C(C1)O)O", "inchikey": "PFURGBBHAOXLIO-UHFFFAOYSA-N", "seeAlso": "compound:13601", "inScheme": "conceptscheme:chemische_stof", "notation": "12ccC6aDol", "prefLabel": "1,2-cyclohexaandiol" }, { "id": "concept:PGBHMTALBVVCIT-VCIWKGPPSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11025-81-3", "119-04-0", "1393-86-8" ], "formula": "C23H46N6O13", "inchi": "InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1", "iupacName": "(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol", "pubchem": "8378", "smiles": "C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N", "inchikey": "PGBHMTALBVVCIT-VCIWKGPPSA-N", "seeAlso": "compound:8378", "inScheme": "conceptscheme:chemische_stof", "notation": "framctne", "prefLabel": "framycetine" }, { "id": "concept:PGCGUUGEUBFBPP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "20859-73-8", "formula": "AlP", "inchi": "InChI=1S/Al.P/q+3;-3", "iupacName": "aluminum phosphorus(-3) anion", "pubchem": "16126812", "smiles": "[Al+3].[P-3]", "inchikey": "PGCGUUGEUBFBPP-UHFFFAOYSA-N", "seeAlso": "compound:16126812", "inScheme": "conceptscheme:chemische_stof", "notation": "AlP", "prefLabel": "aluminiumfosfide" }, { "id": "concept:PGIBJVOPLXHHGS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "84-77-5", "formula": "C28H46O4", "inchi": "InChI=1S/C28H46O4/c1-3-5-7-9-11-13-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24-20-16-14-12-10-8-6-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3", "iupacName": "didecyl benzene-1,2-dicarboxylate", "pubchem": "6788", "smiles": "CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCC", "inchikey": "PGIBJVOPLXHHGS-UHFFFAOYSA-N", "seeAlso": "compound:6788", "inScheme": "conceptscheme:chemische_stof", "notation": "DC10yFt", "prefLabel": "didecylftalaat" }, { "id": "concept:PGMYKACGEOXYJE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "628-63-7", "formula": "C7H14O2", "inchi": "InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3", "iupacName": "Pentyl acetate", "pubchem": "12348", "smiles": "CCCCCOC(=O)C", "inchikey": "PGMYKACGEOXYJE-UHFFFAOYSA-N", "seeAlso": "compound:12348", "inScheme": "conceptscheme:chemische_stof", "notation": "amactt", "prefLabel": "amylacetaat" }, { "id": "concept:PGMZYNZXIYOOHJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3861-41-4", "formula": "C11H9Br2NO2", "inchi": "InChI=1S/C11H9Br2NO2/c1-2-3-10(15)16-11-8(12)4-7(6-14)5-9(11)13/h4-5H,2-3H2,1H3", "iupacName": "(2,6-dibromo-4-cyanophenyl) butanoate", "pubchem": "62526", "smiles": "CCCC(=O)OC1=C(C=C(C=C1Br)C#N)Br", "inchikey": "PGMZYNZXIYOOHJ-UHFFFAOYSA-N", "seeAlso": "compound:62526", "inScheme": "conceptscheme:chemische_stof", "notation": "bromxnbtrt", "prefLabel": "bromoxynil butyraat" }, { "id": "concept:PGOOBECODWQEAB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "205510-53-8", "205510-92-5", "210880-92-5" ], "formula": "C6H8ClN5O2S", "inchi": "InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)", "iupacName": "1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine", "pubchem": "213027", "smiles": "CN=C(NCC1=CN=C(S1)Cl)N[N+](=O)[O-]", "inchikey": "PGOOBECODWQEAB-UHFFFAOYSA-N", "seeAlso": "compound:213027", "closeMatch": [ "wise:CAS_210880-92-5", "concept:PGOOBECODWQEAB-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_210880-92-5", "concept:PGOOBECODWQEAB-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_210880-92-5", "concept:PGOOBECODWQEAB-UHFFFAOYSA-N" ], "notation": "clotandne", "prefLabel": "clothianidine", "semanticRelation": [ "wise:CAS_210880-92-5", "concept:PGOOBECODWQEAB-UHFFFAOYSA-N" ] }, { "id": "concept:PGPNJCAMHOJTEF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "55398-86-2", "7005-72-3" ], "formula": "C12H9ClO", "inchi": "InChI=1S/C12H9ClO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H", "iupacName": "1-chloro-4-(phenoxy)benzene", "pubchem": "23436", "smiles": "C1=CC=C(C=C1)OC2=CC=C(C=C2)Cl", "inchikey": "PGPNJCAMHOJTEF-UHFFFAOYSA-N", "seeAlso": "compound:23436", "inScheme": "conceptscheme:chemische_stof", "notation": "4ClFyFyEtr", "prefLabel": "4-chloorfenyl fenylether" }, { "id": "concept:PGVOXXHNGYYHHB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2400-00-2", "formula": "C18H30", "inchi": "InChI=1S/C18H30/c1-3-5-6-7-8-9-11-14-17(4-2)18-15-12-10-13-16-18/h10,12-13,15-17H,3-9,11,14H2,1-2H3", "iupacName": "dodecan-3-ylbenzene", "pubchem": "16979", "smiles": "CCCCCCCCCC(CC)C1=CC=CC=C1", "inchikey": "PGVOXXHNGYYHHB-UHFFFAOYSA-N", "seeAlso": "compound:16979", "inScheme": "conceptscheme:chemische_stof", "notation": "1C2yC10yBen", "prefLabel": "(1-ethyldecyl)-benzeen" }, { "id": "concept:PGYPOBZJRVSMDS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "34552-83-5", "53179-11-6" ], "formula": "C29H34Cl2N2O2", "inchi": "InChI=1S/C29H33ClN2O2.ClH/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23;/h3-16,34H,17-22H2,1-2H3;1H", "iupacName": "4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-di(phenyl)butanamide hydrochloride", "pubchem": "71420", "smiles": "CN(C)C(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4.Cl", "inchikey": "PGYPOBZJRVSMDS-UHFFFAOYSA-N", "seeAlso": "compound:71420", "inScheme": "conceptscheme:chemische_stof", "notation": "lopAd", "prefLabel": "loperamide" }, { "id": "concept:PHNLCHMJDSSPDQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3564-73-6", "formula": "C15H14N2O", "inchi": "InChI=1S/C15H14N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-8H,9-10H2,(H2,16,18)", "iupacName": "5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide", "pubchem": "19099", "smiles": "C1CC2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N", "inchikey": "PHNLCHMJDSSPDQ-UHFFFAOYSA-N", "seeAlso": "compound:19099", "inScheme": "conceptscheme:chemische_stof", "notation": "1011DHcbmzpn", "prefLabel": "10,11-dihydroxycarbamazepine" }, { "id": "concept:PHNUZKMIPFFYSO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11097-11-3", "11097-12-4", "23950-58-5", "66393-62-2" ], "formula": "C12H11Cl2NO", "inchi": "InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16)", "iupacName": "3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide", "pubchem": "32154", "smiles": "CC(C)(C#C)NC(=O)C1=CC(=CC(=C1)Cl)Cl", "inchikey": "PHNUZKMIPFFYSO-UHFFFAOYSA-N", "seeAlso": "compound:32154", "closeMatch": [ "wise:CAS_23950-58-5", "concept:PHNUZKMIPFFYSO-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_23950-58-5", "concept:PHNUZKMIPFFYSO-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_23950-58-5", "concept:PHNUZKMIPFFYSO-UHFFFAOYSA-N" ], "notation": "propAd", "prefLabel": "propyzamide", "semanticRelation": [ "wise:CAS_23950-58-5", "concept:PHNUZKMIPFFYSO-UHFFFAOYSA-N" ] }, { "id": "concept:PHSUVQBHRAWOQD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "36756-79-3", "formula": "C16H25NOS", "inchi": "InChI=1S/C16H25NOS/c1-5-13(3)17(14(4)6-2)16(18)19-12-15-10-8-7-9-11-15/h7-11,13-14H,5-6,12H2,1-4H3", "iupacName": "S-(phenylmethyl) (di(butan-2-yl)amino)methanethioate", "pubchem": "37523", "smiles": "CCC(C)N(C(C)CC)C(=O)SCC1=CC=CC=C1", "inchikey": "PHSUVQBHRAWOQD-UHFFFAOYSA-N", "seeAlso": "compound:37523", "inScheme": "conceptscheme:chemische_stof", "notation": "tocbzl", "prefLabel": "tiocarbazil" }, { "id": "concept:PHTQWCKDNZKARW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "123-51-3", "6423-06-9" ], "formula": "C5H12O", "inchi": "InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3", "iupacName": "3-Methylbutan-1-ol", "pubchem": "31260", "smiles": "CC(C)CCO", "inchikey": "PHTQWCKDNZKARW-UHFFFAOYSA-N", "seeAlso": "compound:31260", "inScheme": "conceptscheme:chemische_stof", "notation": "3C1y1C4ol", "prefLabel": "3-methylbutan-1-ol" }, { "id": "concept:PHVNLLCAQHGNKU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "55290-64-7", "formula": "C6H10O4S2", "inchi": "InChI=1S/C6H10O4S2/c1-5-6(2)12(9,10)4-3-11(5,7)8/h3-4H2,1-2H3", "iupacName": "2,3-dimethyl-5,6-dihydro-1,4-dithiine 1,1,4,4-tetraoxide", "pubchem": "41385", "smiles": "CC1=C(S(=O)(=O)CCS1(=O)=O)C", "inchikey": "PHVNLLCAQHGNKU-UHFFFAOYSA-N", "seeAlso": "compound:41385", "inScheme": "conceptscheme:chemische_stof", "notation": "Dmtpn", "prefLabel": "dimethipin" }, { "id": "concept:PIEXCQIOSMOEOU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "16079-88-2", "formula": "C5H6BrClN2O2", "inchi": "InChI=1S/C5H6BrClN2O2/c1-5(2)3(10)8(7)4(11)9(5)6/h1-2H3", "iupacName": "1-BROMO-3-CHLORO-5,5-DIMETHYLIMIDAZOLIDINE-2,4-DIONE", "pubchem": "61828", "smiles": "CC1(C(=O)N(C(=O)N1Br)Cl)C", "inchikey": "PIEXCQIOSMOEOU-UHFFFAOYSA-N", "seeAlso": "compound:61828", "inScheme": "conceptscheme:chemische_stof", "notation": "BCDMH", "prefLabel": "1-broom-3-chloor-5,5-dimethylhidantoïne" }, { "id": "concept:PIICEJLVQHRZGT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "107-15-3", "15808-32-9", "2074-87-5", "211750-61-7", "27308-78-7", "460-19-5", "68845-05-6", "8030-24-8", "85404-18-8" ], "formula": "C2H8N2", "inchi": "InChI=1S/C2H8N2/c3-1-2-4/h1-4H2", "iupacName": "['ethane-1,2-diamine', 'ethyne-1,2-diamine', 'Oxalonitrile']", "pubchem": "3301", "smiles": "C(CN)N", "inchikey": "PIICEJLVQHRZGT-UHFFFAOYSA-N", "seeAlso": "compound:3301", "inScheme": "conceptscheme:chemische_stof", "notation": "C2yeDAe", "prefLabel": "ethyleendiamine" }, { "id": "concept:PJDFLNIOAUIZSL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "60643-86-9", "74046-07-4" ], "formula": "C6H11NO2", "inchi": "InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)", "iupacName": "4-aminohex-5-enoic acid", "pubchem": "5665", "smiles": "C=CC(CCC(=O)O)N", "inchikey": "PJDFLNIOAUIZSL-UHFFFAOYSA-N", "seeAlso": "compound:5665", "inScheme": "conceptscheme:chemische_stof", "notation": "vigbtne", "prefLabel": "vigabatrine" }, { "id": "concept:PJMPHNIQZUBGLI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "437-38-7", "80832-90-2" ], "formula": "C22H28N2O", "inchi": "InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3", "iupacName": "N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide", "pubchem": "3345", "smiles": "CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3", "inchikey": "PJMPHNIQZUBGLI-UHFFFAOYSA-N", "seeAlso": "compound:3345", "inScheme": "conceptscheme:chemische_stof", "notation": "fentnl", "prefLabel": "fentanyl" }, { "id": "concept:PJSFRIWCGOHTNF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2447-57-6", "formula": "C12H14N4O4S", "inchi": "InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)", "iupacName": "4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide", "pubchem": "17134", "smiles": "COC1=C(N=CN=C1OC)NS(=O)(=O)C2=CC=C(C=C2)N", "inchikey": "PJSFRIWCGOHTNF-UHFFFAOYSA-N", "seeAlso": "compound:17134", "inScheme": "conceptscheme:chemische_stof", "notation": "sulfdxne", "prefLabel": "sulfadoxine" }, { "id": "concept:PKJSRUTWBDIWAR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "26896-20-8", "formula": "C10H20O2", "inchi": "InChI=1S/C10H20O2/c1-5-10(4,9(11)12)7-6-8(2)3/h8H,5-7H2,1-4H3,(H,11,12)", "iupacName": "2-ethyl-2,5-dimethylhexanoic acid", "pubchem": "62817", "smiles": "CCC(C)(CCC(C)C)C(=O)O", "inchikey": "PKJSRUTWBDIWAR-UHFFFAOYSA-N", "seeAlso": "compound:62817", "inScheme": "conceptscheme:chemische_stof", "notation": "neoC10azr", "prefLabel": "neodecaanzuur" }, { "id": "concept:PLAZTCDQAHEYBI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "57158-05-1", "88-72-2" ], "formula": "C7H7NO2", "inchi": "InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3", "iupacName": "1-Methyl-2-nitrobenzene", "pubchem": "6944", "smiles": "CC1=CC=CC=C1[N+](=O)[O-]", "inchikey": "PLAZTCDQAHEYBI-UHFFFAOYSA-N", "seeAlso": "compound:6944", "inScheme": "conceptscheme:chemische_stof", "notation": "2NO2Tol", "prefLabel": "2-nitrotolueen" }, { "id": "concept:PLDUPXSUYLZYBN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "47646-09-3", "69-23-8" ], "formula": "C22H26F3N3OS", "inchi": "InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2", "iupacName": "2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol", "pubchem": "3372", "smiles": "C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO", "inchikey": "PLDUPXSUYLZYBN-UHFFFAOYSA-N", "seeAlso": "compound:3372", "inScheme": "conceptscheme:chemische_stof", "notation": "flufnzne", "prefLabel": "flufenazine" }, { "id": "concept:PLDWAJLZAAHOGG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2398-37-0", "formula": "C7H7BrO", "inchi": "InChI=1S/C7H7BrO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3", "iupacName": "1-Bromo-3-methoxybenzene", "pubchem": "16971", "smiles": "COC1=CC(=CC=C1)Br", "inchikey": "PLDWAJLZAAHOGG-UHFFFAOYSA-N", "seeAlso": "compound:16971", "inScheme": "conceptscheme:chemische_stof", "notation": "3Bransl", "prefLabel": "3-broomanisol" }, { "id": "concept:PLGQWYOULXPJRE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "2753-45-9", "3625-06-7" ], "formula": "C25H36ClNO5", "inchi": "InChI=1S/C25H35NO5.ClH/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5;/h9-14,18-19H,6-8,15-17H2,1-5H3;1H", "iupacName": "['4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-dimethoxybenzoate; hydron; chloride', '4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-dimethoxybenzoate hydrochloride']", "pubchem": "17683", "smiles": "CCN(CCCCOC(=O)C1=CC(=C(C=C1)OC)OC)C(C)CC2=CC=C(C=C2)OC.Cl", "inchikey": "PLGQWYOULXPJRE-UHFFFAOYSA-N", "seeAlso": "compound:17683", "inScheme": "conceptscheme:chemische_stof", "notation": "mebvrnHCL", "prefLabel": "mebeverine hydrochloride" }, { "id": "concept:PLHJDBGFXBMTGZ-WEVVVXLNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "67-45-8", "8023-25-4", "8027-73-4" ], "formula": "C8H7N3O5", "inchi": "InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2/b9-5+", "iupacName": "3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one", "pubchem": "5323714", "smiles": "C1COC(=O)N1N=CC2=CC=C(O2)[N+](=O)[O-]", "inchikey": "PLHJDBGFXBMTGZ-WEVVVXLNSA-N", "seeAlso": "compound:5323714", "inScheme": "conceptscheme:chemische_stof", "notation": "furzldn", "prefLabel": "furazolidon" }, { "id": "concept:PMCVMORKVPSKHZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "301-12-2", "formula": "C6H15O4PS2", "inchi": "InChI=1S/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3", "iupacName": "1-dimethoxyphosphorylsulfanyl-2-ethylsulfinylethane", "pubchem": "4618", "smiles": "CCS(=O)CCSP(=O)(OC)OC", "inchikey": "PMCVMORKVPSKHZ-UHFFFAOYSA-N", "seeAlso": "compound:4618", "altLabel": "oxydemeton-methyl", "closeMatch": [ "wise:CAS_301-12-2", "concept:PMCVMORKVPSKHZ-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_301-12-2", "concept:PMCVMORKVPSKHZ-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_301-12-2", "concept:PMCVMORKVPSKHZ-UHFFFAOYSA-N" ], "notation": "C1yOxdmtn", "prefLabel": "methyloxydemeton", "semanticRelation": [ "wise:CAS_301-12-2", "concept:PMCVMORKVPSKHZ-UHFFFAOYSA-N" ] }, { "id": "concept:PMHURSZHKKJGBM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "82558-50-7", "formula": "C18H24N2O4", "inchi": "InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21)", "iupacName": "2,6-dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamide", "pubchem": "73672", "smiles": "CCC(C)(CC)C1=NOC(=C1)NC(=O)C2=C(C=CC=C2OC)OC", "inchikey": "PMHURSZHKKJGBM-UHFFFAOYSA-N", "seeAlso": "compound:73672", "inScheme": "conceptscheme:chemische_stof", "notation": "isxbn", "prefLabel": "isoxaben" }, { "id": "concept:PMSYHBINVYHTNN-ONNFQVAWSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "131-72-6", "49794-90-3" ], "formula": "C18H24N2O6", "inchi": "InChI=1S/C18H24N2O6/c1-3-5-6-7-8-9-11-14-12-15(19(22)23)13-16(20(24)25)18(14)26-17(21)10-4-2/h4,10,12-13H,3,5-9,11H2,1-2H3/b10-4+", "iupacName": "(2,4-dinitro-6-octylphenyl) (E)-but-2-enoate", "pubchem": "6436020", "smiles": "CCCCCCCCC1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C=CC", "inchikey": "PMSYHBINVYHTNN-ONNFQVAWSA-N", "seeAlso": "compound:6436020", "inScheme": "conceptscheme:chemische_stof", "notation": "meptdncp", "prefLabel": "meptyldinocap" }, { "id": "concept:PMZNABNRKYMIKT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "64969-34-2", "formula": "C12H14Cl2N2O8S2", "inchi": "InChI=1S/C12H10Cl2N2.2H2O4S/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8;2*1-5(2,3)4/h1-6H,15-16H2;2*(H2,1,2,3,4)", "iupacName": "4-(4-amino-3-chlorophenyl)-2-chloroaniline; sulfuric acid", "pubchem": "62235", "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N.OS(=O)(=O)O.OS(=O)(=O)O", "inchikey": "PMZNABNRKYMIKT-UHFFFAOYSA-N", "seeAlso": "compound:62235", "inScheme": "conceptscheme:chemische_stof", "notation": "33DClbzdnSO4", "prefLabel": "3,3'-dichloorbenzidine sulfaat" }, { "id": "concept:PMZURENOXWZQFD-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1337-28-6", "15124-09-1", "67762-51-0", "68081-98-1", "68140-10-3", "68412-82-8", "7757-82-6" ], "formula": "Na2O4S", "inchi": "InChI=1S/2Na.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2", "iupacName": "Disodium sulfate", "pubchem": "24436", "smiles": "[O-]S(=O)(=O)[O-].[Na+].[Na+]", "inchikey": "PMZURENOXWZQFD-UHFFFAOYSA-L", "seeAlso": "compound:24436", "inScheme": "conceptscheme:chemische_stof", "notation": "NaSO4", "prefLabel": "natriumsulfaat" }, { "id": "concept:PNDPGZBMCMUPRI-HVTJNCQCSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10043-66-0", "24267-56-9" ], "formula": "I2", "inchi": "InChI=1S/I2/c1-2/i1+4,2+4", "iupacName": "Iodine-131", "pubchem": "24855", "smiles": "II", "inchikey": "PNDPGZBMCMUPRI-HVTJNCQCSA-N", "seeAlso": "compound:24855", "inScheme": "conceptscheme:chemische_stof", "notation": "I131", "prefLabel": "jodium 131" }, { "id": "concept:PNDPGZBMCMUPRI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "24503-90-0", "7553-56-2", "8012-81-5", "8012-85-9", "8031-47-8" ], "formula": "I2", "inchi": "InChI=1S/I2/c1-2", "iupacName": "Molecular iodine", "pubchem": "807", "smiles": "II", "inchikey": "PNDPGZBMCMUPRI-UHFFFAOYSA-N", "seeAlso": "compound:807", "inScheme": "conceptscheme:chemische_stof", "notation": "I2", "prefLabel": "dijodium" }, { "id": "concept:PNLQPWWBHXMFCA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "557-98-2", "formula": "C3H5Cl", "inchi": "InChI=1S/C3H5Cl/c1-3(2)4/h1H2,2H3", "iupacName": "2-chloroprop-1-ene", "pubchem": "11203", "smiles": "CC(=C)Cl", "inchikey": "PNLQPWWBHXMFCA-UHFFFAOYSA-N", "seeAlso": "compound:11203", "inScheme": "conceptscheme:chemische_stof", "notation": "2ClC3e", "prefLabel": "2-chloorpropeen" }, { "id": "concept:PNPCRKVUWYDDST-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "108-42-9", "formula": "C6H6ClN", "inchi": "InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2", "iupacName": "3-Chloroaniline", "pubchem": "7932", "smiles": "C1=CC(=CC(=C1)Cl)N", "inchikey": "PNPCRKVUWYDDST-UHFFFAOYSA-N", "seeAlso": "compound:7932", "altLabel": "m-chlooraniline", "closeMatch": [ "wise:CAS_108-42-9", "concept:PNPCRKVUWYDDST-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_108-42-9", "concept:PNPCRKVUWYDDST-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_108-42-9", "concept:PNPCRKVUWYDDST-UHFFFAOYSA-N" ], "notation": "3ClAn", "prefLabel": "3-chlooraniline", "semanticRelation": [ "wise:CAS_108-42-9", "concept:PNPCRKVUWYDDST-UHFFFAOYSA-N" ] }, { "id": "concept:PNVJTZOFSHSLTO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "55-38-9", "formula": "C10H15O3PS2", "inchi": "InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3", "iupacName": "dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidenephosphorane", "pubchem": "3346", "smiles": "CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC", "inchikey": "PNVJTZOFSHSLTO-UHFFFAOYSA-N", "seeAlso": "compound:3346", "closeMatch": [ "wise:CAS_55-38-9", "concept:PNVJTZOFSHSLTO-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_55-38-9", "concept:PNVJTZOFSHSLTO-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_55-38-9", "concept:PNVJTZOFSHSLTO-UHFFFAOYSA-N" ], "notation": "fenton", "prefLabel": "fenthion", "semanticRelation": [ "wise:CAS_55-38-9", "concept:PNVJTZOFSHSLTO-UHFFFAOYSA-N" ] }, { "id": "concept:PNVNVHUZROJLTJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "93413-69-5", "formula": "C17H27NO2", "inchi": "InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3", "iupacName": "1-[2-dimethylamino-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol", "pubchem": "5656", "smiles": "CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O", "inchikey": "PNVNVHUZROJLTJ-UHFFFAOYSA-N", "seeAlso": "compound:5656", "closeMatch": [ "wise:CAS_93413-69-5", "concept:PNVNVHUZROJLTJ-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_93413-69-5", "concept:PNVNVHUZROJLTJ-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_93413-69-5", "concept:PNVNVHUZROJLTJ-UHFFFAOYSA-N" ], "notation": "venlfxne", "prefLabel": "venlafaxine", "semanticRelation": [ "wise:CAS_93413-69-5", "concept:PNVNVHUZROJLTJ-UHFFFAOYSA-N" ] }, { "id": "concept:POAOYUHQDCAZBD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "111-76-2", "9004-77-7" ], "formula": "C6H14O2", "inchi": "InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3", "iupacName": "2-Butoxyethanol", "pubchem": "8133", "smiles": "CCCCOCCO", "inchikey": "POAOYUHQDCAZBD-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2", "seeAlso": "compound:8133", "inScheme": "conceptscheme:chemische_stof", "notation": "2C4oxC2ol", "prefLabel": "2-butoxyethanol" }, { "id": "concept:PODWXQQNRWNDGD-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10102-17-7", "7772-98-7" ], "formula": "H10Na2O8S2", "inchi": "InChI=1S/2Na.H2O3S2.5H2O/c;;1-5(2,3)4;;;;;/h;;(H2,1,2,3,4);5*1H2/q2*+1;;;;;;/p-2", "iupacName": "disodium;dioxido-oxo-sulfanylidene-lambda6-sulfane;pentahydrate", "pubchem": "61475", "smiles": "O.O.O.O.O.[O-]S(=O)(=S)[O-].[Na+].[Na+]", "inchikey": "PODWXQQNRWNDGD-UHFFFAOYSA-L", "seeAlso": 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"tellurium-132", "pubchem": "6336614", "smiles": "[Te]", "inchikey": "PORWMNRCUJJQNO-RNFDNDRNSA-N", "seeAlso": "compound:6336614", "inScheme": "conceptscheme:chemische_stof", "notation": "Te132", "prefLabel": "tellurium 132" }, { "id": "concept:PORWMNRCUJJQNO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "13494-80-9", "137322-20-4" ], "formula": "Te", "inchi": "InChI=1S/Te", "iupacName": "TELLURIUM", "pubchem": "6327182", "smiles": "[Te]", "inchikey": "PORWMNRCUJJQNO-UHFFFAOYSA-N", "seeAlso": "compound:6327182", "inScheme": "conceptscheme:chemische_stof", "notation": "Te", "prefLabel": "tellurium" }, { "id": "concept:POULHZVOKOAJMA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "143-07-7", "203714-07-2", "7632-48-6", "8000-62-2", "8045-27-0" ], "formula": "C12H24O2", "inchi": 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"prefLabel": "trans-1,2-dichloorpropeen" }, { "id": "concept:PPQNQXQZIWHJRB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "345299-31-2", "56-49-5" ], "formula": "C21H16", "inchi": "InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3", "iupacName": "3-methyl-1,2-dihydrobenzo[j]aceanthrylene", "pubchem": "1674", "smiles": "CC1=C2CCC3=C2C(=CC4=C3C=CC5=CC=CC=C54)C=C1", "inchikey": "PPQNQXQZIWHJRB-UHFFFAOYSA-N", "seeAlso": "compound:1674", "inScheme": "conceptscheme:chemische_stof", "notation": "3C1ycltn", "prefLabel": "3-methylcholantreen" }, { "id": "concept:PPTYJKAXVCCBDU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1622-62-4", "formula": "C16H12FN3O3", "inchi": "InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3", "iupacName": "5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one", "pubchem": "3380", "smiles": "CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3F", "inchikey": "PPTYJKAXVCCBDU-UHFFFAOYSA-N", "seeAlso": "compound:3380", "inScheme": "conceptscheme:chemische_stof", "notation": "fluntzpm", "prefLabel": "flunitrazepam" }, { "id": "concept:PQFRTXSWDXZRRS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "7681-76-7", "formula": "C6H8N4O4", "inchi": "InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11)", "iupacName": "(1-Methyl-5-nitroimidazol-2-yl)methyl carbamate", "pubchem": "5094", "smiles": "CN1C(=CN=C1COC(=O)N)[N+](=O)[O-]", "inchikey": "PQFRTXSWDXZRRS-UHFFFAOYSA-N", "seeAlso": "compound:5094", "inScheme": "conceptscheme:chemische_stof", "notation": "rondzl", "prefLabel": "ronidazol" }, { "id": "concept:PQKBPHSEKWERTG-LLVKDONJSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "71283-80-2", "formula": "C18H16ClNO5", "inchi": "InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3/t11-/m1/s1", "iupacName": "ethyl (2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate", "pubchem": "91707", "smiles": "CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl", "inchikey": "PQKBPHSEKWERTG-LLVKDONJSA-N", "seeAlso": "compound:91707", "altLabel": "fenoxaprop-p-ethyl", "inScheme": "conceptscheme:chemische_stof", "notation": "fenxppPC2y", "prefLabel": "fenoxaprop-P-ethyl" }, { "id": "concept:PQKBPHSEKWERTG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "66441-23-4", "82110-72-3", "87714-45-2" ], "formula": "C18H16ClNO5", "inchi": "InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3", "iupacName": "ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate", "pubchem": "47938", "smiles": "CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl", "inchikey": "PQKBPHSEKWERTG-UHFFFAOYSA-N", "seeAlso": "compound:47938", "inScheme": "conceptscheme:chemische_stof", "notation": "fenOapC2y", "prefLabel": "fenoxaprop-ethyl" }, { "id": "concept:PQNFLJBBNBOBRQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "496-11-7", "56573-11-6" ], "formula": "C9H10", "inchi": "InChI=1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2", "iupacName": "2,3-Dihydro-1H-indene", "pubchem": "10326", "smiles": "C1CC2=CC=CC=C2C1", "inchikey": "PQNFLJBBNBOBRQ-UHFFFAOYSA-N", "seeAlso": "compound:10326", "inScheme": "conceptscheme:chemische_stof", "notation": "inda", "prefLabel": "indaan" }, { "id": "concept:PQSUYGKTWSAVDQ-ZVIOFETBSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10328-70-8", "152-04-5", "52-39-1" ], "formula": "C21H28O5", "inchi": "InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1", "iupacName": "(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde", "pubchem": "5839", "smiles": "CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C=O)O", "inchikey": "PQSUYGKTWSAVDQ-ZVIOFETBSA-N", "seeAlso": "compound:5839", "inScheme": "conceptscheme:chemische_stof", "notation": "aldtrn", "prefLabel": "aldosteron" }, { "id": "concept:PQTBTIFWAXVEPB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "114680-61-4", "123174-48-1", "99105-77-8" ], "formula": "C14H13ClO5S", "inchi": "InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3", "iupacName": "2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione", "pubchem": "91760", "smiles": "CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl", "inchikey": "PQTBTIFWAXVEPB-UHFFFAOYSA-N", "seeAlso": "compound:91760", "inScheme": "conceptscheme:chemische_stof", "notation": "sulcton", "prefLabel": "sulcotrion" }, { "id": "concept:PQYJRMFWJJONBO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "126-72-7", "1867-14-7", "55962-48-6", "68112-30-1" ], "formula": "C9H15Br6O4P", "inchi": "InChI=1S/C9H15Br6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12/h7-9H,1-6H2", "iupacName": "['tris(2,3-dibromopropoxy)-hydroxyphosphanium', 'Tris(2,3-dibromopropyl) phosphate']", "pubchem": "31356", "smiles": "C(C(CBr)Br)OP(=O)(OCC(CBr)Br)OCC(CBr)Br", "inchikey": "PQYJRMFWJJONBO-UHFFFAOYSA-N", "seeAlso": "compound:31356", "inScheme": "conceptscheme:chemische_stof", "notation": "tris23DBrC3y", "prefLabel": "tris(2,3-dibroompropyl)fosfaat" }, { "id": "concept:PRGQOPPDPVELEG-KBPBESRZSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "58955-93-4", "formula": "C15H14N2O3", "inchi": "InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1", "iupacName": "(5S,6S)-5,6-dihydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide", "pubchem": "114725", "smiles": "C1=CC=C2C(=C1)C(C(C3=CC=CC=C3N2C(=O)N)O)O", "inchikey": "PRGQOPPDPVELEG-KBPBESRZSA-N", "seeAlso": "compound:114725", "inScheme": "conceptscheme:chemische_stof", "notation": "t1011DHOx101", "prefLabel": "trans-10,11-dihydroxy-10,11-dihydrocarbazepine" }, { "id": "concept:PRGQOPPDPVELEG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "35079-97-1", "formula": "C15H14N2O3", "inchi": "InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)", "iupacName": "5,6-dihydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide", "pubchem": "83852", "smiles": "C1=CC=C2C(=C1)C(C(C3=CC=CC=C3N2C(=O)N)O)O", "inchikey": "PRGQOPPDPVELEG-UHFFFAOYSA-N", "seeAlso": "compound:83852", "inScheme": "conceptscheme:chemische_stof", "notation": "1011cDolcarb", "prefLabel": "10,11-cisdiol carbamazepine" }, { "id": "concept:PRLINSMUYJWPBL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "98-28-2", "formula": "C10H13ClO", "inchi": "InChI=1S/C10H13ClO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6,12H,1-3H3", "iupacName": "4-tert-Butyl-2-chlorophenol", "pubchem": "7380", "smiles": "CC(C)(C)C1=CC(=C(C=C1)O)Cl", "inchikey": "PRLINSMUYJWPBL-UHFFFAOYSA-N", "seeAlso": "compound:7380", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "2-chloor-4-tert-butylfenol" }, { "id": "concept:PRLVTUNWOQKEAI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "69327-76-0", "formula": "C16H23N3OS", "inchi": "InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3", "iupacName": "2-tert-butylimino-5-phenyl-3-propan-2-yl-1,3,5-thiadiazinan-4-one", "pubchem": "50367", "smiles": "CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2", "inchikey": "PRLVTUNWOQKEAI-UHFFFAOYSA-N", "seeAlso": "compound:50367", "inScheme": "conceptscheme:chemische_stof", "notation": "bupfzn", "prefLabel": "buprofezin" }, { "id": "concept:PROQIPRRNZUXQM-ZXXIGWHRSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "50-27-1", "formula": "C18H24O3", "inchi": "InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1", "iupacName": "(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol", "pubchem": "5756", "smiles": "CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O", "inchikey": "PROQIPRRNZUXQM-ZXXIGWHRSA-N", "seeAlso": "compound:5756", "altLabel": "oestriol", "inScheme": "conceptscheme:chemische_stof", "notation": "esTol", "prefLabel": "estriol" }, { "id": "concept:PRPINYUDVPFIRX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "26445-01-2", "61913-11-9", "86-87-3" ], "formula": "C12H10O2", "inchi": "InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)", "iupacName": "2-naphthalen-1-ylacetic acid", "pubchem": "6862", "smiles": "C1=CC=C2C(=C1)C=CC=C2CC(=O)O", "inchikey": "PRPINYUDVPFIRX-UHFFFAOYSA-N", "seeAlso": "compound:6862", "inScheme": "conceptscheme:chemische_stof", "notation": "1NafHAc", "prefLabel": "1-naftaleenazijnzuur" }, { "id": "concept:PSGPXWYGJGGEEG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2314-09-2", "formula": "C18H18O3", "inchi": "InChI=1S/C18H18O3/c1-2-3-12-21-17(19)18(20)15-10-6-4-8-13(15)14-9-5-7-11-16(14)18/h4-11,20H,2-3,12H2,1H3", "iupacName": "Butyl 9-hydroxyfluorene-9-carboxylate", "pubchem": "40816", "smiles": "CCCCOC(=O)C1(C2=CC=CC=C2C3=CC=CC=C31)O", "inchikey": "PSGPXWYGJGGEEG-UHFFFAOYSA-N", "seeAlso": "compound:40816", "inScheme": "conceptscheme:chemische_stof", "notation": "flurnC4y", "prefLabel": "flurenol-butyl" }, { "id": "concept:PSIFNNKUMBGKDQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "114798-26-4", "formula": "C22H23ClN6O", "inchi": "InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)", "iupacName": "[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol", "pubchem": "3961", "smiles": "CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)Cl", "inchikey": "PSIFNNKUMBGKDQ-UHFFFAOYSA-N", "seeAlso": "compound:3961", "inScheme": "conceptscheme:chemische_stof", "notation": "lostan", "prefLabel": "losartan" }, { "id": "concept:PSLWZOIUBRXAQW-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "134821-46-8", "3700-67-2" ], "formula": "C38H80BrN", "inchi": "InChI=1S/C38H80N.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-38H2,1-4H3;1H/q+1;/p-1", "iupacName": "dimethyl-dioctadecylazanium bromide", "pubchem": "77293", "smiles": "CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.[Br-]", "inchikey": "PSLWZOIUBRXAQW-UHFFFAOYSA-M", "seeAlso": "compound:77293", "inScheme": "conceptscheme:chemische_stof", "notation": "DC1yDC18yNH4", "prefLabel": "dimethyldioctadecylammonium bromide" }, { "id": "concept:PSPNTGGVAYLSJO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "4443-55-4", "formula": "C26H52", "inchi": "InChI=1S/C26H52/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-26-24-21-19-22-25-26/h26H,2-25H2,1H3", "iupacName": "icosylcyclohexane", "pubchem": "20511", "smiles": "CCCCCCCCCCCCCCCCCCCCC1CCCCC1", "inchikey": "PSPNTGGVAYLSJO-UHFFFAOYSA-N", "seeAlso": "compound:20511", "inScheme": "conceptscheme:chemische_stof", "notation": "C20yccC6a", "prefLabel": "eicosylcyclohexaan" }, { "id": "concept:PSQYTAPXSHCGMF-BQYQJAHWSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "14901-07-6", "35031-06-2", "79-77-6" ], "formula": "C13H20O", "inchi": "InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+", "iupacName": "['4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-one', '(E)-4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-one']", "pubchem": "638014", "smiles": "CC1=C(C(CCC1)(C)C)C=CC(=O)C", "inchikey": "PSQYTAPXSHCGMF-BQYQJAHWSA-N", "seeAlso": "compound:638014", "inScheme": "conceptscheme:chemische_stof", "notation": "4266TC1y1ccC", "prefLabel": "4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-on" }, { "id": "concept:PSZYNBSKGUBXEH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "119020-53-0", "25155-19-5", "68153-01-5", "68412-23-7", "85-47-2" ], "formula": "C10H8O3S", "inchi": "InChI=1S/C10H8O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13)", "iupacName": "naphthalene-1-sulfonic acid", "pubchem": "6812", "smiles": "C1=CC=C2C(=C1)C=CC=C2S(=O)(=O)O", "inchikey": "PSZYNBSKGUBXEH-UHFFFAOYSA-N", "seeAlso": "compound:6812", "inScheme": "conceptscheme:chemische_stof", "notation": "1Nafsfzr", "prefLabel": "1-naftaleensulfonzuur" }, { "id": "concept:PTCGDEVVHUXTMP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "66332-96-5", "84461-35-8" ], "formula": "C17H16F3NO2", "inchi": "InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22)", "iupacName": "N-(3-propan-2-yloxyphenyl)-2-(trifluoromethyl)benzamide", "pubchem": "47898", "smiles": "CC(C)OC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2C(F)(F)F", "inchikey": "PTCGDEVVHUXTMP-UHFFFAOYSA-N", "seeAlso": "compound:47898", "inScheme": "conceptscheme:chemische_stof", "notation": "flutlnl", "prefLabel": "flutolanil" }, { "id": "concept:PTJQVJQAZSLKJO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "36355-01-8", "82865-89-2" ], "formula": "C12H4Br6", "inchi": "InChI=1S/C12H4Br6/c13-7-3-1-5(9(15)11(7)17)6-2-4-8(14)12(18)10(6)16/h1-4H", "iupacName": "1,2,3-tribromo-4-(2,3,4-tribromophenyl)benzene", "pubchem": "154482", "smiles": "C1=CC(=C(C(=C1C2=C(C(=C(C=C2)Br)Br)Br)Br)Br)Br", "inchikey": "PTJQVJQAZSLKJO-UHFFFAOYSA-N", "seeAlso": "compound:154482", "closeMatch": [ "wise:CAS_36355-01-8", "concept:PTJQVJQAZSLKJO-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_36355-01-8", "concept:PTJQVJQAZSLKJO-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_36355-01-8", "concept:PTJQVJQAZSLKJO-UHFFFAOYSA-N" ], "notation": "HxBr11bFy", "prefLabel": "hexabroom-1,1'-bifenyl", "semanticRelation": [ "wise:CAS_36355-01-8", "concept:PTJQVJQAZSLKJO-UHFFFAOYSA-N" ] }, { "id": "concept:PTTPXKJBFFKCEK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "108-83-8", "68514-40-9" ], "formula": "C9H18O", "inchi": "InChI=1S/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3", "iupacName": "2,6-Dimethylheptan-4-one", "pubchem": "7958", "smiles": "CC(C)CC(=O)CC(C)C", "inchikey": "PTTPXKJBFFKCEK-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2", "seeAlso": "compound:7958", "altLabel": "2,6-dimethyl-4-heptanon", "inScheme": "conceptscheme:chemische_stof", "notation": "26DC1y4C7on", "prefLabel": "2,6-dimethylheptaan-4-on" }, { "id": "concept:PUDIUYLPXJFUGB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "110123-50-7", "24562-03-6", "7440-10-0" ], "formula": "Pr", "inchi": "InChI=1S/Pr", "iupacName": "praseodymium", "pubchem": "23942", "smiles": "[Pr]", "inchikey": "PUDIUYLPXJFUGB-UHFFFAOYSA-N", "seeAlso": "compound:23942", "closeMatch": [ "wise:CAS_7440-10-0", "concept:PUDIUYLPXJFUGB-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_7440-10-0", "concept:PUDIUYLPXJFUGB-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_7440-10-0", "concept:PUDIUYLPXJFUGB-UHFFFAOYSA-N" ], "notation": "Pr", "prefLabel": "praeseodyum", "semanticRelation": [ "wise:CAS_7440-10-0", "concept:PUDIUYLPXJFUGB-UHFFFAOYSA-N" ] }, { "id": "concept:PUFGCEQWYLJYNJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2432-90-8", "formula": "C32H54O4", "inchi": "InChI=1S/C32H54O4/c1-3-5-7-9-11-13-15-17-19-23-27-35-31(33)29-25-21-22-26-30(29)32(34)36-28-24-20-18-16-14-12-10-8-6-4-2/h21-22,25-26H,3-20,23-24,27-28H2,1-2H3", "iupacName": "didodecyl benzene-1,2-dicarboxylate", "pubchem": "17082", "smiles": "CCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCCC", "inchikey": "PUFGCEQWYLJYNJ-UHFFFAOYSA-N", "seeAlso": "compound:17082", "inScheme": "conceptscheme:chemische_stof", "notation": "DC12yFt", "prefLabel": "didodecylftalaat" }, { "id": "concept:PUGBZUWUTZUUCP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "17105-75-8", "516-78-9" ], "formula": "C28H48O", "inchi": "InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18-22,24-26,29H,7-9,11-17H2,1-6H3", "iupacName": "17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol", "pubchem": "86509", "smiles": "CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C", "inchikey": "PUGBZUWUTZUUCP-UHFFFAOYSA-N", "seeAlso": "compound:86509", "inScheme": "conceptscheme:chemische_stof", "notation": "gergsnl", "prefLabel": "gamma-ergostenol" }, { "id": "concept:PUIYMUZLKQOUOZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "34123-59-6", "formula": "C12H18N2O", "inchi": "InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)", "iupacName": "1,1-dimethyl-3-(4-propan-2-ylphenyl)urea", "pubchem": "36679", "smiles": "CC(C)C1=CC=C(C=C1)NC(=O)N(C)C", "inchikey": "PUIYMUZLKQOUOZ-UHFFFAOYSA-N", "seeAlso": "compound:36679", "closeMatch": [ "wise:CAS_34123-59-6", "concept:PUIYMUZLKQOUOZ-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_34123-59-6", "concept:PUIYMUZLKQOUOZ-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_34123-59-6", "concept:PUIYMUZLKQOUOZ-UHFFFAOYSA-N" ], "notation": "iptrn", "prefLabel": "isoproturon", "semanticRelation": [ "wise:CAS_34123-59-6", "concept:PUIYMUZLKQOUOZ-UHFFFAOYSA-N" ] }, { "id": "concept:PUQIRTNPJRFRCZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "56392-14-4", "formula": "C14H21NO4", "inchi": "InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)", "iupacName": "2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetic acid", "pubchem": "62936", "smiles": "CC(C)NCC(COC1=CC=C(C=C1)CC(=O)O)O", "inchikey": "PUQIRTNPJRFRCZ-UHFFFAOYSA-N", "seeAlso": "compound:62936", "inScheme": "conceptscheme:chemische_stof", "notation": "metpllzr", "prefLabel": "metoprololzuur" }, { "id": "concept:PUVAFTRIIUSGLK-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "129829-22-7", "3033-77-0", "37229-18-8", "51838-31-4" ], "formula": "C6H14ClNO", "inchi": "InChI=1S/C6H14NO.ClH/c1-7(2,3)4-6-5-8-6;/h6H,4-5H2,1-3H3;1H/q+1;/p-1", "iupacName": "trimethyl-(oxiran-2-ylmethyl)azanium chloride", "pubchem": "18205", "smiles": "C[N+](C)(C)CC1CO1.[Cl-]", "inchikey": "PUVAFTRIIUSGLK-UHFFFAOYSA-M", "seeAlso": "compound:18205", "inScheme": "conceptscheme:chemische_stof", "notation": "23epOxC3yTC1", "prefLabel": "2,3-epoxypropyltrimethylammoniumchloride" }, { "id": "concept:PUYXTUJWRLOUCW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "118134-30-8", "formula": "C18H35NO2", "inchi": "InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3", "iupacName": "N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-2-yl)methyl]-N-ethylpropan-1-amine", "pubchem": "86160", "smiles": "CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C", "inchikey": "PUYXTUJWRLOUCW-UHFFFAOYSA-N", "seeAlso": "compound:86160", "closeMatch": [ "wise:CAS_118134-30-8", "concept:PUYXTUJWRLOUCW-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_118134-30-8", "concept:PUYXTUJWRLOUCW-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_118134-30-8", "concept:PUYXTUJWRLOUCW-UHFFFAOYSA-N" ], "notation": "spirxmne", "prefLabel": "spiroxamine", "semanticRelation": [ "wise:CAS_118134-30-8", "concept:PUYXTUJWRLOUCW-UHFFFAOYSA-N" ] }, { "id": "concept:PVFOMCVHYWHZJE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "76-02-8", "formula": "C2Cl4O", "inchi": "InChI=1S/C2Cl4O/c3-1(7)2(4,5)6", "iupacName": "2,2,2-trichloroacetyl chloride", "pubchem": "6420", "smiles": "C(=O)(C(Cl)(Cl)Cl)Cl", "inchikey": "PVFOMCVHYWHZJE-UHFFFAOYSA-N", "seeAlso": "compound:6420", "inScheme": "conceptscheme:chemische_stof", "notation": "T4ClC2al", "prefLabel": "trichlooracetylchloride" }, { "id": "concept:PVLKQJLDEXCKNY-JYLPYTDFSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "25317-45-7", "6459-94-5" ], "formula": "C37H28N4Na2O10S3", "inchi": "InChI=1S/C37H30N4O10S3.2Na/c1-22-4-13-30(14-5-22)54(49,50)51-29-11-9-28(10-12-29)38-39-32-15-6-25(18-23(32)2)26-7-16-33(24(3)19-26)40-41-37-34(42)17-8-27-20-31(52(43,44)45)21-35(36(27)37)53(46,47)48;;/h4-21,40H,1-3H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2/b39-38?,41-37-;;", "iupacName": "disodium (8E)-8-[[2-methyl-4-[3-methyl-4-[4-(4-methylphenyl)sulfonyloxyphenyl]diazenylphenyl]phenyl]hydrazinylidene]-7-oxonaphthalene-1,3-disulfonate", "pubchem": "6321393", "smiles": "CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)NN=C5C(=O)C=CC6=C5C(=CC(=C6)S(=O)(=O)[O-])S(=O)(=O)[O-])C)C.[Na+].[Na+]", "inchikey": "PVLKQJLDEXCKNY-JYLPYTDFSA-L", "seeAlso": "compound:6321393", "altLabel": "c.i. acid red 114", "inScheme": "conceptscheme:chemische_stof", "notation": "ciard114", "prefLabel": "C.I. Acid Red 114" }, { "id": "concept:PVNIIMVLHYAWGP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "123574-58-3", "59-67-6" ], "formula": "C6H5NO2", "inchi": "InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)", "iupacName": "Pyridine-3-carboxylic acid", "pubchem": "938", "smiles": "C1=CC(=CN=C1)C(=O)O", "inchikey": "PVNIIMVLHYAWGP-UHFFFAOYSA-N", "seeAlso": "compound:938", "inScheme": "conceptscheme:chemische_stof", "notation": "niacne", "prefLabel": "niacyne" }, { "id": "concept:PWATWSYOIIXYMA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "27458-20-4", "538-68-1", "74296-33-6" ], "formula": "C11H16", "inchi": "InChI=1S/C11H16/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3,5,8H2,1H3", "iupacName": "Pentylbenzene", "pubchem": "10864", "smiles": "CCCCCC1=CC=CC=C1", "inchikey": "PWATWSYOIIXYMA-UHFFFAOYSA-N", "seeAlso": "compound:10864", "inScheme": "conceptscheme:chemische_stof", "notation": "C5yBen", "prefLabel": "pentylbenzeen" }, { "id": "concept:PWBHRVGYSMBMIO-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "56-36-0", "formula": "0", "inchi": "InChI=1S/3C4H9.C2H4O2.Sn/c3*1-3-4-2;1-2(3)4;/h3*1,3-4H2,2H3;1H3,(H,3,4);/q;;;;+1/p-1", "iupacName": "Tributylstannyl acetate", "smiles": "0", "inchikey": "PWBHRVGYSMBMIO-UHFFFAOYSA-M", "inScheme": "conceptscheme:chemische_stof", "notation": "TC4ySnactt", "prefLabel": "tributyltinacetaat" }, { "id": "concept:PWHULOQIROXLJO-BJUDXGSMSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13966-31-9", "formula": "Mn", "inchi": "InChI=1S/Mn/i1-1", "iupacName": "manganese-54", "pubchem": "104743", "smiles": "[Mn]", "inchikey": "PWHULOQIROXLJO-BJUDXGSMSA-N", "seeAlso": "compound:104743", "inScheme": "conceptscheme:chemische_stof", "notation": "Mn54", "prefLabel": "mangaan 54" }, { "id": "concept:PWHULOQIROXLJO-OIOBTWANSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14092-99-0", "formula": "Mn", "inchi": "InChI=1S/Mn/i1-3", "iupacName": "manganese-52", "pubchem": "115131", "smiles": "[Mn]", "inchikey": "PWHULOQIROXLJO-OIOBTWANSA-N", "seeAlso": "compound:115131", "inScheme": "conceptscheme:chemische_stof", "notation": "Mn52", "prefLabel": "mangaan 52" }, { "id": "concept:PWHULOQIROXLJO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "17375-02-9", "195161-78-5", "19768-33-3", "22325-60-6", "39303-06-5", "7439-96-5", "8031-40-1", "8075-39-6" ], "formula": "Mn", "inchi": "InChI=1S/Mn", "iupacName": "Manganese", "pubchem": "23930", "smiles": "[Mn]", "inchikey": "PWHULOQIROXLJO-UHFFFAOYSA-N", "comment": [ "VLAR II D5 'mangaan en mangaanverbindingen, uitgedrukt als mangaan (Mn)'", "VLAR II bijl. 4.4.2 'mangaan en zijn verbindingen, uitgedrukt in Mn'", "VLAR III (D3) 'Mangaan en mangaanverbindingen, uitgedrukt in mangaan (Mn)'", "VLAR III (D3, diverse art) 'Mn'" ], "seeAlso": "compound:23930", "altLabel": "Mangaan (Mn)", "closeMatch": [ "wise:CAS_7439-96-5", "concept:PWHULOQIROXLJO-UHFFFAOYSA-N" ], "definition": "mangaan en mangaanverbindingen, uitgedrukt als mangaan (Mn)", "exactMatch": [ "wise:CAS_7439-96-5", "concept:PWHULOQIROXLJO-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_7439-96-5", "concept:PWHULOQIROXLJO-UHFFFAOYSA-N" ], "notation": "Mn", "note": "mangaan en mangaanverbindingen, uitgedrukt als mangaan (Mn)", "prefLabel": "mangaan", "semanticRelation": [ "wise:CAS_7439-96-5", "concept:PWHULOQIROXLJO-UHFFFAOYSA-N" ] }, { "id": "concept:PWKSKIMOESPYIA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "616-91-1", "formula": "C5H9NO3S", "inchi": "InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)", "iupacName": "2-acetamido-3-sulfanylpropanoic acid", "pubchem": "581", "smiles": "CC(=O)NC(CS)C(=O)O", "inchikey": "PWKSKIMOESPYIA-UHFFFAOYSA-N", "seeAlso": "compound:581", "inScheme": "conceptscheme:chemische_stof", "notation": "actctne", "prefLabel": "acetylcysteine" }, { "id": "concept:PWORFEDVDWBHSJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "16584-00-2", "formula": "C7H7N3", "inchi": "InChI=1S/C7H7N3/c1-10-8-6-4-2-3-5-7(6)9-10/h2-5H,1H3", "iupacName": "2-Methylbenzotriazole", "pubchem": "85498", "smiles": "CN1N=C2C=CC=CC2=N1", "inchikey": "PWORFEDVDWBHSJ-UHFFFAOYSA-N", "seeAlso": "compound:85498", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1y2bztazl", "prefLabel": "2-methyl-2-benzotriazool" }, { "id": "concept:PWPJGUXAGUPAHP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "103055-07-8", "formula": "C17H8Cl2F8N2O3", "inchi": "InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)", "iupacName": "N-[[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide", "pubchem": "71777", "smiles": "C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2Cl)OC(C(C(F)(F)F)F)(F)F)Cl)F", "inchikey": "PWPJGUXAGUPAHP-UHFFFAOYSA-N", "seeAlso": "compound:71777", "inScheme": "conceptscheme:chemische_stof", "notation": "lufnrn", "prefLabel": "lufenuron" }, { "id": "concept:PWVKJRSRVJTHTR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "7440-40-6", "formula": "Bk", "inchi": "InChI=1S/Bk", "iupacName": "BERKELIUM", "pubchem": "23971", "smiles": "[Bk]", "inchikey": "PWVKJRSRVJTHTR-UHFFFAOYSA-N", "seeAlso": "compound:23971", "inScheme": "conceptscheme:chemische_stof", "notation": "Bk", "prefLabel": "berkelium" }, { "id": "concept:PWWVAXIEGOYWEE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "38878-40-9", "60-87-7", "73745-50-3" ], "formula": "C17H20N2S", "inchi": "InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3", "iupacName": "N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine", "pubchem": "4927", "smiles": "CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C", "inchikey": "PWWVAXIEGOYWEE-UHFFFAOYSA-N", "seeAlso": "compound:4927", "inScheme": "conceptscheme:chemische_stof", "notation": "promtzne", "prefLabel": "promethazine" }, { "id": "concept:PWYIUEFFPNVCMW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "7292-16-2", "formula": "C13H21O4PS", "inchi": "InChI=1S/C13H21O4PS/c1-4-10-15-18(14,16-11-5-2)17-12-6-8-13(19-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3", "iupacName": "(4-methylsulfanylphenyl) dipropyl phosphate", "pubchem": "23717", "smiles": "CCCOP(=O)(OCCC)OC1=CC=C(C=C1)SC", "inchikey": "PWYIUEFFPNVCMW-UHFFFAOYSA-N", "seeAlso": "compound:23717", "inScheme": "conceptscheme:chemische_stof", "notation": "propfs", "prefLabel": "propafos" }, { "id": "concept:PXBRQCKWGAHEHS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "185009-39-6", "62185-71-1", "75-71-8" ], "formula": "CCl2F2", "inchi": "InChI=1S/CCl2F2/c2-1(3,4)5", "iupacName": "dichloro-difluoromethane", "pubchem": "6391", "smiles": "C(F)(F)(Cl)Cl", "inchikey": "PXBRQCKWGAHEHS-UHFFFAOYSA-N", "comment": "VLAREM II bijlage 4.4.2", "seeAlso": "compound:6391", "altLabel": [ "dichloordifluormethaan (cfk12)", "dichloordifluormethaan" ], "closeMatch": [ "wise:CAS_75-71-8", "concept:PXBRQCKWGAHEHS-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_75-71-8", "concept:PXBRQCKWGAHEHS-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_75-71-8", "concept:PXBRQCKWGAHEHS-UHFFFAOYSA-N" ], "notation": "CFK12", "prefLabel": "dichloordifluormethaan", "semanticRelation": [ "wise:CAS_75-71-8", "concept:PXBRQCKWGAHEHS-UHFFFAOYSA-N" ] }, { "id": "concept:PXFDQFDPXWHEEP-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "959-55-7", "formula": "C17H30ClN", "inchi": "InChI=1S/C17H30N.ClH/c1-4-5-6-7-8-12-15-18(2,3)16-17-13-10-9-11-14-17;/h9-11,13-14H,4-8,12,15-16H2,1-3H3;1H/q+1;/p-1", "iupacName": "benzyl-dimethyl-octylazanium chloride", "pubchem": "13740", "smiles": "CCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]", "inchikey": "PXFDQFDPXWHEEP-UHFFFAOYSA-M", "seeAlso": "compound:13740", "inScheme": "conceptscheme:chemische_stof", "notation": "benzDC1yC8yl", "prefLabel": "benzyldimethyloctylammoniumchloride" }, { "id": "concept:PXGOKWXKJXAPGV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "28077-97-6", "7782-41-4" ], "formula": "F2", "inchi": "InChI=1S/F2/c1-2", "iupacName": "molecular fluorine", "pubchem": "24524", "smiles": "FF", "inchikey": "PXGOKWXKJXAPGV-UHFFFAOYSA-N", "seeAlso": "compound:24524", "closeMatch": [ "wise:CAS_7782-41-4", "concept:PXGOKWXKJXAPGV-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_7782-41-4", "concept:PXGOKWXKJXAPGV-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_7782-41-4", "concept:PXGOKWXKJXAPGV-UHFFFAOYSA-N" ], "notation": "F2", "prefLabel": "difluor", "semanticRelation": [ "wise:CAS_7782-41-4", "concept:PXGOKWXKJXAPGV-UHFFFAOYSA-N" ] }, { "id": "concept:PXHVJJICTQNCMI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "112084-17-0", "14903-34-5", "17375-04-1", "195161-84-3", "21595-53-9", "39303-46-3", "53527-81-4", "68412-20-4", "7440-02-0", "8049-31-8" ], "formula": "Ni", "inchi": "InChI=1S/Ni", "iupacName": "Nickel", "pubchem": "935", "smiles": "[Ni]", "inchikey": "PXHVJJICTQNCMI-UHFFFAOYSA-N", "comment": [ "VLAR II (D2/D5) 'nikkel'", "VLAR II (D5) 'nikkel en nikkelverbindingen, uitgedrukt als nikkel (Ni)'", "VLAR II bijl. 4.4.2 'nikkel en zijn verbindingen, uitgedrukt in Ni'", "VLAR II bijl. 4.4.2 nikkel (nikkelmetaal, nikkelsulfide en sulfidische ertsen, nikkeloxide en nikkelcarbonaat, nikkeltetracarbonyl), uitgedrukt in Ni'", "VLAR III (D3) 'Nikkel en de verbindingen daarvan, uitgedrukt als nikkel (Ni)'", "VLAR III (D3) 'Nikkel'", "VLAR III (D3, diverse art) 'Ni'", "VLAR bijl. 2.5.8.1 'Nikkel'" ], "seeAlso": "compound:935", "altLabel": "Nikkel (Ni)", "closeMatch": [ "wise:CAS_7440-02-0", "concept:PXHVJJICTQNCMI-UHFFFAOYSA-N" ], "definition": "nikkel en nikkelverbindingen, uitgedrukt als nikkel (Ni)", "exactMatch": [ "wise:CAS_7440-02-0", "concept:PXHVJJICTQNCMI-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_7440-02-0", "concept:PXHVJJICTQNCMI-UHFFFAOYSA-N" ], "notation": "Ni", "note": "nikkel en nikkelverbindingen, uitgedrukt als nikkel (Ni)", "prefLabel": "nikkel", "semanticRelation": [ "wise:CAS_7440-02-0", "concept:PXHVJJICTQNCMI-UHFFFAOYSA-N" ] }, { "id": "concept:PXIPVTKHYLBLMZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "108592-00-3", "12136-89-9", "157302-08-4", "20828-18-6", "26628-22-8" ], "formula": "N3Na", "inchi": "InChI=1S/N3.Na/c1-3-2;/q-1;+1", "iupacName": "SODIUM AZIDE", "pubchem": "33557", "smiles": "[N-]=[N+]=[N-].[Na+]", "inchikey": "PXIPVTKHYLBLMZ-UHFFFAOYSA-N", "seeAlso": "compound:33557", "inScheme": "conceptscheme:chemische_stof", "notation": "Naazde", "prefLabel": "natriumazide" }, { "id": "concept:PXMNMQRDXWABCY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "107534-96-3", "80443-41-0" ], "formula": "C16H22ClN3O", "inchi": "InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3", "iupacName": "1-(4-Chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol", "pubchem": "86102", "smiles": "CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O", "inchikey": "PXMNMQRDXWABCY-UHFFFAOYSA-N", "seeAlso": "compound:86102", "altLabel": "tebuconazole", "closeMatch": [ "wise:CAS_107534-96-3", "concept:PXMNMQRDXWABCY-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_107534-96-3", "concept:PXMNMQRDXWABCY-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_107534-96-3", "concept:PXMNMQRDXWABCY-UHFFFAOYSA-N" ], "notation": "tebcnzl", "prefLabel": "tebuconazol", "semanticRelation": [ "wise:CAS_107534-96-3", "concept:PXMNMQRDXWABCY-UHFFFAOYSA-N" ] }, { "id": "concept:PXNPSORLYYNBLA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "74381-40-1", "formula": "C16H30O4", "inchi": "InChI=1S/C16H30O4/c1-10(2)14(17)19-9-12(5)13(16(6,7)8)20-15(18)11(3)4/h10-13H,9H2,1-8H3", "iupacName": "[2,4,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] 2-methylpropanoate", "pubchem": "93439", "smiles": "CC(C)C(=O)OCC(C)C(C(C)(C)C)OC(=O)C(C)C", "inchikey": "PXNPSORLYYNBLA-UHFFFAOYSA-N", "seeAlso": "compound:93439", "inScheme": "conceptscheme:chemische_stof", "notation": "244TC1yC5a13", "prefLabel": "2,4,4-trimethylpentaan-1,3-diylbis (2-methylpropanoaat)" }, { "id": "concept:PXSOHRWMIRDKMP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "68-76-8", "8059-32-3" ], "formula": "C12H13N3O2", "inchi": "InChI=1S/C12H13N3O2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h7H,1-6H2", "iupacName": "2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione", "pubchem": "6235", "smiles": "C1CN1C2=CC(=O)C(=C(C2=O)N3CC3)N4CC4", "inchikey": "PXSOHRWMIRDKMP-UHFFFAOYSA-N", "seeAlso": "compound:6235", "inScheme": "conceptscheme:chemische_stof", "notation": "Tazcn", "prefLabel": "triazichon" }, { "id": "concept:PXTADLCAVHRXCA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "28680-45-7", "formula": "C7H3Cl7", "inchi": "InChI=1S/C7H3Cl7/c8-2-1-5(11)3(9)4(10)6(2,12)7(5,13)14/h1,3-4H", "iupacName": "1,2,4,5,6,7,7-heptachlorobicyclo[2.2.1]hept-2-ene", "pubchem": "34308", "smiles": "C1=C(C2(C(C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "PXTADLCAVHRXCA-UHFFFAOYSA-N", "seeAlso": "compound:34308", "inScheme": "conceptscheme:chemische_stof", "notation": "HpClnbnn", "prefLabel": "heptachloornorborneen" }, { "id": "concept:PXUULQAPEKKVAH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "307-24-4", "formula": "C6HF11O2", "inchi": "InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19)", "iupacName": "2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoic acid", "pubchem": "67542", "smiles": "C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O", "inchikey": "PXUULQAPEKKVAH-UHFFFAOYSA-N", "seeAlso": "compound:67542", "altLabel": [ "perfluor-n-hexaanzuur", "perfluorhexaanzuur (pfhxa)", "perfluorhexaanzuur" ], "inScheme": "conceptscheme:chemische_stof", "notation": "PFHxA", "prefLabel": "perfluor-n-hexaanzuur (pfhxa)" }, { "id": "concept:PXWLVJLKJGVOKE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12542-35-7", "128065-64-5", "479-92-5", "88205-06-5" ], "formula": "C14H18N2O", "inchi": "InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3", "iupacName": "1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one", "pubchem": "3778", "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C)C", "inchikey": "PXWLVJLKJGVOKE-UHFFFAOYSA-N", "seeAlso": "compound:3778", "inScheme": "conceptscheme:chemische_stof", "notation": "propfnzn", "prefLabel": "propyfenazon" }, { "id": "concept:PXWUKZGIHQRDHL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1610-17-9", "formula": "C9H17N5O", "inchi": "InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)", "iupacName": "N'-ethyl-6-methoxy-N-propan-2-yl-1,3,5-triazine-2,4-diamine", "pubchem": "15359", "smiles": "CCNC1=NC(=NC(=N1)OC)NC(C)C", "inchikey": "PXWUKZGIHQRDHL-UHFFFAOYSA-N", "seeAlso": "compound:15359", "inScheme": "conceptscheme:chemische_stof", "notation": "attn", "prefLabel": "atraton" }, { "id": "concept:PYLWMHQQBFSUBP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "462-06-6", "formula": "C6H5F", "inchi": "InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H", "iupacName": "Fluorobenzene", "pubchem": "10008", "smiles": "C1=CC=C(C=C1)F", "inchikey": "PYLWMHQQBFSUBP-UHFFFAOYSA-N", "seeAlso": "compound:10008", "inScheme": "conceptscheme:chemische_stof", "notation": "C6H5F", "prefLabel": "fluorbenzeen" }, { "id": "concept:PYUSJFJVDVSXIU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "72918-21-9", "formula": "C12H2Cl6O", "inchi": "InChI=1S/C12H2Cl6O/c13-3-1-5-7(11(17)9(3)15)8-6(19-5)2-4(14)10(16)12(8)18/h1-2H", "iupacName": "1,2,3,7,8,9-HEXACHLORODIBENZOFURAN", "pubchem": "51720", "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)C3=C(C(=C(C=C3O2)Cl)Cl)Cl", "inchikey": "PYUSJFJVDVSXIU-UHFFFAOYSA-N", "comment": [ "VLAR II+ bijlagen", "VLAR III (D3, diverse art) 'dioxinen en furanen'" ], "seeAlso": "compound:51720", "altLabel": [ " 1,2,3,7,8,9-hexachloordibenzofuraan", "1,2,3,7,8,9-hexachloordibenzofuraan (hxcdf)", "1,2,3,7,8,9-hexachloordibenzofuraan" ], "closeMatch": [ "wise:CAS_72918-21-9", "concept:PYUSJFJVDVSXIU-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_72918-21-9", "concept:PYUSJFJVDVSXIU-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_72918-21-9", "concept:PYUSJFJVDVSXIU-UHFFFAOYSA-N" ], "notation": "PCDF124", "prefLabel": "1,2,3,7,8,9-hexachloordibenzofuran", "semanticRelation": [ "wise:CAS_72918-21-9", "concept:PYUSJFJVDVSXIU-UHFFFAOYSA-N" ] }, { "id": "concept:PYZHTHZEHQHHEN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "52712-05-7", "formula": "C12H3Cl7", "inchi": "InChI=1S/C12H3Cl7/c13-4-1-2-6(14)5(3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H", "iupacName": "1,2,3,4,5-pentachloro-6-(2,5-dichlorophenyl)benzene", "pubchem": "40500", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "PYZHTHZEHQHHEN-UHFFFAOYSA-N", "seeAlso": "compound:40500", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB185", "prefLabel": "2,2',3,4,5,5',6-heptachloorbifenyl" }, { "id": "concept:PYZRQGJRPPTADH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "84057-84-1", "formula": "C9H7Cl2N5", "inchi": "InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)", "iupacName": "6-(2,3-Dichlorophenyl)-1,2,4-triazine-3,5-diamine", "pubchem": "3878", "smiles": "C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N", "inchikey": "PYZRQGJRPPTADH-UHFFFAOYSA-N", "seeAlso": "compound:3878", "inScheme": "conceptscheme:chemische_stof", "notation": "lamtgne", "prefLabel": "lamotrigine" }, { "id": "concept:PYZSVQVRHDXQSL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11096-35-8", "3347-22-6", "95591-89-2" ], "formula": "C14H4N2O2S2", "inchi": "InChI=1S/C14H4N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4H", "iupacName": "5,10-dioxobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile", "pubchem": "18771", "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N", "inchikey": "PYZSVQVRHDXQSL-UHFFFAOYSA-N", "seeAlso": "compound:18771", "inScheme": "conceptscheme:chemische_stof", "notation": "Dtann", "prefLabel": "dithianon" }, { "id": "concept:PZBLUWVMZMXIKZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "84-72-0", "formula": "C14H16O6", "inchi": "InChI=1S/C14H16O6/c1-3-18-12(15)9-20-14(17)11-8-6-5-7-10(11)13(16)19-4-2/h5-8H,3-4,9H2,1-2H3", "iupacName": "O1-(2-ethoxy-2-oxoethyl) O2-ethyl benzene-1,2-dicarboxylate", "pubchem": "6785", "smiles": "CCOC(=O)COC(=O)C1=CC=CC=C1C(=O)OCC", "inchikey": "PZBLUWVMZMXIKZ-UHFFFAOYSA-N", "seeAlso": "compound:6785", "inScheme": "conceptscheme:chemische_stof", "notation": "C2yFtyC2ygcl", "prefLabel": "ethyl ftalyl ethyl glycolaat" }, { "id": "concept:PZBPKYOVPCNPJY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "35554-44-0", "formula": "C14H14Cl2N2O", "inchi": "InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2", "iupacName": "1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole", "pubchem": "37175", "smiles": "C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl", "inchikey": "PZBPKYOVPCNPJY-UHFFFAOYSA-N", "seeAlso": "compound:37175", "inScheme": "conceptscheme:chemische_stof", "notation": "imzll", "prefLabel": "imazalil" }, { "id": "concept:PZBQVZFITSVHAW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "94-97-3", "formula": "C6H4ClN3", "inchi": "InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10)", "iupacName": "5-chloro-2H-benzotriazole", "pubchem": "66760", "smiles": "C1=CC2=NNN=C2C=C1Cl", "inchikey": "PZBQVZFITSVHAW-UHFFFAOYSA-N", "seeAlso": "compound:66760", "inScheme": "conceptscheme:chemische_stof", "notation": "5Clbztazl", "prefLabel": "5-chloorbenzotriazool" }, { "id": "concept:PZIMIYVOZBTARW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "85-98-3", "formula": "C17H20N2O", "inchi": "InChI=1S/C17H20N2O/c1-3-18(15-11-7-5-8-12-15)17(20)19(4-2)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3", "iupacName": "1,3-diethyl-1,3-di(phenyl)urea", "pubchem": "6828", "smiles": "CCN(C1=CC=CC=C1)C(=O)N(CC)C2=CC=CC=C2", "inchikey": "PZIMIYVOZBTARW-UHFFFAOYSA-N", "seeAlso": "compound:6828", "inScheme": "conceptscheme:chemische_stof", "notation": "13DC2y13Dfyu", "prefLabel": "1,3-diethyl-1,3-difenylureum" }, { "id": "concept:PZIRJMYRYORVIT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "17040-19-6", "formula": "C6H15O5PS2", "inchi": "InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3", "iupacName": "1-dimethoxyphosphorylsulfanyl-2-ethylsulfonylethane", "pubchem": "28213", "smiles": "CCS(=O)(=O)CCSP(=O)(OC)OC", "inchikey": "PZIRJMYRYORVIT-UHFFFAOYSA-N", "seeAlso": "compound:28213", "altLabel": "demeton-S-methylsulfon", "inScheme": "conceptscheme:chemische_stof", "notation": "demtSC1ysfn", "prefLabel": "demeton-s-methylsulfon" }, { "id": "concept:PZOIECHFNQBYRT-YRNVUSSQSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "39184-59-3", "formula": "C9H18N2O4S", "inchi": "InChI=1S/C9H18N2O4S/c1-9(2,3)7(6-16(5,13)14)11-15-8(12)10-4/h6H2,1-5H3,(H,10,12)/b11-7+", "iupacName": "[(Z)-(3,3-dimethyl-1-methylsulfonylbutan-2-ylidene)amino] N-methylcarbamate", "pubchem": "5491760", "smiles": "CC(C)(C)C(=NOC(=O)NC)CS(=O)(=O)C", "inchikey": "PZOIECHFNQBYRT-YRNVUSSQSA-N", "seeAlso": "compound:5491760", "inScheme": "conceptscheme:chemische_stof", "notation": "tofnsfn", "prefLabel": "thiofanox-sulfon" }, { "id": "concept:PZOUSPYUWWUPPK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "16096-32-5", "formula": "C9H9N", "inchi": "InChI=1S/C9H9N/c1-7-3-2-4-9-8(7)5-6-10-9/h2-6,10H,1H3", "iupacName": "4-methyl-1H-indole", "pubchem": "85282", "smiles": "CC1=C2C=CNC2=CC=C1", "inchikey": "PZOUSPYUWWUPPK-UHFFFAOYSA-N", "seeAlso": "compound:85282", "inScheme": "conceptscheme:chemische_stof", "notation": "4C1yidl", "prefLabel": "4-methylindol" }, { "id": "concept:PZTAFRMXSAAHMQ-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "28179-44-4", "33954-26-6" ], "formula": "C12H10I3N2NaO5", "inchi": "InChI=1S/C12H11I3N2O5.Na/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22;/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22);/q;+1/p-1", "iupacName": "sodium 3-acetamido-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoate", "pubchem": "36637", "smiles": "CC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)C(=O)NCCO)I.[Na+]", "inchikey": "PZTAFRMXSAAHMQ-UHFFFAOYSA-M", "seeAlso": "compound:36637", "inScheme": "conceptscheme:chemische_stof", "notation": "joxtlmnzr", "prefLabel": "joxitalaminezuur" }, { "id": "concept:PZXOQEXFMJCDPG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1113-02-6", "formula": "C5H12NO4PS", "inchi": "InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7)", "iupacName": "2-dimethoxyphosphorylsulfanyl-N-methylacetamide", "pubchem": "14210", "smiles": "CNC(=O)CSP(=O)(OC)OC", "inchikey": "PZXOQEXFMJCDPG-UHFFFAOYSA-N", "seeAlso": "compound:14210", "closeMatch": [ "wise:CAS_1113-02-6", "concept:PZXOQEXFMJCDPG-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_1113-02-6", "concept:PZXOQEXFMJCDPG-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_1113-02-6", "concept:PZXOQEXFMJCDPG-UHFFFAOYSA-N" ], "notation": "omtat", "prefLabel": "omethoaat", "semanticRelation": [ "wise:CAS_1113-02-6", "concept:PZXOQEXFMJCDPG-UHFFFAOYSA-N" ] }, { "id": "concept:QAHFOPIILNICLA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12697-94-8", "5104-31-4", "73413-06-6", "957-51-7" ], "formula": "C16H17NO", "inchi": "InChI=1S/C16H17NO/c1-17(2)16(18)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,1-2H3", "iupacName": "N,N-dimethyl-2,2-di(phenyl)acetamide", "pubchem": "13728", "smiles": "CN(C)C(=O)C(C1=CC=CC=C1)C2=CC=CC=C2", "inchikey": "QAHFOPIILNICLA-UHFFFAOYSA-N", "seeAlso": "compound:13728", "inScheme": "conceptscheme:chemische_stof", "notation": "DfAd", "prefLabel": "difenamide" }, { "id": "concept:QAOJBHRZQQDFHA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "50-45-3", "formula": "C7H4Cl2O2", "inchi": "InChI=1S/C7H4Cl2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)", "iupacName": "2,3-DICHLOROBENZOIC ACID", "pubchem": "5765", "smiles": "C1=CC(=C(C(=C1)Cl)Cl)C(=O)O", "inchikey": "QAOJBHRZQQDFHA-UHFFFAOYSA-N", "seeAlso": "compound:5765", "inScheme": "conceptscheme:chemische_stof", "notation": "23DClBencbzr", "prefLabel": "2,3-dichloorbenzeencarbonzuur" }, { "id": "concept:QAOWNCQODCNURD-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "14808-79-8", "18785-72-3" ], "formula": "O4S-2", "inchi": "InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2", "iupacName": "SULFATE", "pubchem": "1117", "smiles": "[O-]S(=O)(=O)[O-]", "inchikey": "QAOWNCQODCNURD-UHFFFAOYSA-L", "seeAlso": "compound:1117", "inScheme": "conceptscheme:chemische_stof", "notation": "SO4", "prefLabel": "sulfaat" }, { "id": "concept:QAOWNCQODCNURD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "119540-51-1", "127529-01-5", "12772-98-4", "13537-15-0", "140623-70-7", "7664-93-9" ], "formula": "H2O4S", "inchi": "InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)", "iupacName": "Sulfuric acid", "pubchem": "1118", "smiles": "OS(=O)(=O)O", "inchikey": "QAOWNCQODCNURD-UHFFFAOYSA-N", "comment": [ "VLAR II Art. 5.7.2.3 'gasvormig zwaveldioxide en zwaveltrioxide, met inbegrip van zuurdruppels berekend als SO2-equivalent'", "VLAR III (D3) 'zwavelzuur'" ], "seeAlso": "compound:1118", "altLabel": "zwavelzuur (H2SO4)", "inScheme": "conceptscheme:chemische_stof", "notation": "H2SO4", "prefLabel": "zwavelzuur" }, { "id": "concept:QAPVYZRWKDXNDK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "101-67-7", "1336-54-5", "26603-23-6" ], "formula": "C28H43N", "inchi": "InChI=1S/C28H43N/c1-3-5-7-9-11-13-15-25-17-21-27(22-18-25)29-28-23-19-26(20-24-28)16-14-12-10-8-6-4-2/h17-24,29H,3-16H2,1-2H3", "iupacName": "4-Octyl-N-(4-octylphenyl)aniline", "pubchem": "7569", "smiles": "CCCCCCCCC1=CC=C(C=C1)NC2=CC=C(C=C2)CCCCCCCC", "inchikey": "QAPVYZRWKDXNDK-UHFFFAOYSA-N", "seeAlso": "compound:7569", "altLabel": "4-octyl-n-(4-octylfenyl)-benzeenamine", "inScheme": "conceptscheme:chemische_stof", "notation": "4C8yN4C8yFyB", "prefLabel": "4-octyl-N-(4-octylfenyl)-benzeenamine" }, { "id": "concept:QARVLSVVCXYDNA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "108-86-1", "formula": "C6H5Br", "inchi": "InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H", "iupacName": "Bromobenzene", "pubchem": "7961", "smiles": "C1=CC=C(C=C1)Br", "inchikey": "QARVLSVVCXYDNA-UHFFFAOYSA-N", "seeAlso": "compound:7961", "closeMatch": [ "wise:CAS_108-86-1", "concept:QARVLSVVCXYDNA-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_108-86-1", "concept:QARVLSVVCXYDNA-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_108-86-1", "concept:QARVLSVVCXYDNA-UHFFFAOYSA-N" ], "notation": "BrBen", "prefLabel": "broombenzeen", "semanticRelation": [ "wise:CAS_108-86-1", "concept:QARVLSVVCXYDNA-UHFFFAOYSA-N" ] }, { "id": "concept:QAYICIQNSGETAS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "533-74-4", "55146-10-6" ], "formula": "C5H10N2S2", "inchi": "InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3", "iupacName": "3,5-Dimethyl-1,3,5-thiadiazinane-2-thione", "pubchem": "10788", "smiles": "CN1CN(C(=S)SC1)C", "inchikey": "QAYICIQNSGETAS-UHFFFAOYSA-N", "seeAlso": "compound:10788", "inScheme": "conceptscheme:chemische_stof", "notation": "dazmt", "prefLabel": "dazomet" }, { "id": "concept:QBAYIBZITZBSFO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "360-64-5", "formula": "C8H6F3NO", "inchi": "InChI=1S/C8H6F3NO/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H2,12,13)", "iupacName": "2-(Trifluoromethyl)benzamide", "pubchem": "67759", "smiles": "C1=CC=C(C(=C1)C(=O)N)C(F)(F)F", "inchikey": "QBAYIBZITZBSFO-UHFFFAOYSA-N", "seeAlso": "compound:67759", "inScheme": "conceptscheme:chemische_stof", "notation": "2TFC1yBenAd", "prefLabel": "2-trifluoromethylbenzamide" }, { "id": "concept:QBDSZLJBMIMQRS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "28261-59-8", "599-64-4" ], "formula": "C15H16O", "inchi": "InChI=1S/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3", "iupacName": "4-(2-phenylpropan-2-yl)phenol", "pubchem": "11742", "smiles": "CC(C)(C1=CC=CC=C1)C2=CC=C(C=C2)O", "inchikey": "QBDSZLJBMIMQRS-UHFFFAOYSA-N", "seeAlso": "compound:11742", "inScheme": "conceptscheme:chemische_stof", "notation": "4cumFol", "prefLabel": "4-cumylfenol" }, { "id": "concept:QBEXFUOWUYCXNI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3861-47-0", "formula": "C15H17I2NO2", "inchi": "InChI=1S/C15H17I2NO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3", "iupacName": "(4-cyano-2,6-diiodophenyl) octanoate", "pubchem": "19730", "smiles": "CCCCCCCC(=O)OC1=C(C=C(C=C1I)C#N)I", "inchikey": "QBEXFUOWUYCXNI-UHFFFAOYSA-N", "seeAlso": "compound:19730", "inScheme": "conceptscheme:chemische_stof", "notation": "ioxnOcnat", "prefLabel": "ioxynil octanoaat" }, { "id": "concept:QBSJMKIUCUGGNG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2631-40-5", "formula": "C11H15NO2", "inchi": "InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)", "iupacName": "(2-propan-2-ylphenyl) N-methylcarbamate", "pubchem": "17517", "smiles": "CC(C)C1=CC=CC=C1OC(=O)NC", "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N", "seeAlso": "compound:17517", "inScheme": "conceptscheme:chemische_stof", "notation": "ipcb", "prefLabel": "isoprocarb" }, { "id": "concept:QBWCMBCROVPCKQ-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10049-04-4", "1318-59-8", "1333-81-9", "14998-27-7", "155808-17-6", "24518-47-6", "56310-06-6", "69049-77-0", "70134-37-1", "72061-90-6", "74296-11-0", "77546-17-9", "77546-18-0", "93085-22-4" ], "formula": "ClO2-", "inchi": "InChI=1S/ClHO2/c2-1-3/h(H,2,3)/p-1", "iupacName": "Chlorite", "pubchem": "197148", "smiles": "[O-]Cl=O", "inchikey": "QBWCMBCROVPCKQ-UHFFFAOYSA-M", "seeAlso": "compound:197148", "altLabel": "chloriet", "inScheme": "conceptscheme:chemische_stof", "notation": [ "ClDO", "ClO2" ], "prefLabel": "chloordioxide" }, { "id": "concept:QBYJBZPUGVGKQQ-SEIHLVFNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "465-73-6", "formula": "C12H8Cl6", "inchi": "InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5+,6+,7-,10-,11+", "iupacName": "(1S,2R,3R,6S,7S,8R)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene", "pubchem": "222548", "smiles": "C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "QBYJBZPUGVGKQQ-SEIHLVFNSA-N", "seeAlso": "compound:222548", "closeMatch": [ "wise:CAS_465-73-6", "concept:QBYJBZPUGVGKQQ-SEIHLVFNSA-N" ], "exactMatch": [ "wise:CAS_465-73-6", "concept:QBYJBZPUGVGKQQ-SEIHLVFNSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_465-73-6", "concept:QBYJBZPUGVGKQQ-SEIHLVFNSA-N" ], "notation": "idn", "prefLabel": "isodrin", "semanticRelation": [ "wise:CAS_465-73-6", "concept:QBYJBZPUGVGKQQ-SEIHLVFNSA-N" ] }, { "id": "concept:QBYJBZPUGVGKQQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "309-00-2", "formula": "C12H8Cl6", "inchi": "InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2", "iupacName": "1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene", "pubchem": "2087", "smiles": "C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "QBYJBZPUGVGKQQ-UHFFFAOYSA-N", "seeAlso": "compound:2087", "closeMatch": [ "wise:CAS_309-00-2", "concept:QBYJBZPUGVGKQQ-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_309-00-2", "concept:QBYJBZPUGVGKQQ-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_309-00-2", "concept:QBYJBZPUGVGKQQ-UHFFFAOYSA-N" ], "notation": "aldn", "prefLabel": "aldrin", "semanticRelation": [ "wise:CAS_309-00-2", "concept:QBYJBZPUGVGKQQ-UHFFFAOYSA-N" ] }, { "id": "concept:QCAHVKJGHYVLIS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3776-30-5", "formula": "C6H6Cl4O", "inchi": "InChI=1S/C6H6Cl4O/c7-5(8)2-1-3-6(9,10)4(5)11/h1-3H2", "iupacName": "2,2,6,6-Tetrachlorocyclohexan-1-one", "pubchem": "77407", "smiles": "C1CC(C(=O)C(C1)(Cl)Cl)(Cl)Cl", "inchikey": "QCAHVKJGHYVLIS-UHFFFAOYSA-N", "seeAlso": "compound:77407", "inScheme": "conceptscheme:chemische_stof", "notation": "2266T4ClccC6", "prefLabel": "2,2,6,6-tetrachloorcyclohexanon" }, { "id": "concept:QCAWEPFNJXQPAN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "161050-58-4", "163442-56-6" ], "formula": "C22H28N2O3", "inchi": "InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)", "iupacName": "N-tert-butyl-N'-(3-methoxy-2-methylbenzoyl)-3,5-dimethylbenzohydrazide", "pubchem": "105010", "smiles": "CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C", "inchikey": "QCAWEPFNJXQPAN-UHFFFAOYSA-N", "seeAlso": "compound:105010", "inScheme": "conceptscheme:chemische_stof", "notation": "C1oxfnzde", "prefLabel": "methoxyfenozide" }, { "id": "concept:QCCDLTOVEPVEJK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "103-79-7", "136675-26-8" ], "formula": "C9H10O", "inchi": "InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3", "iupacName": "1-phenylpropan-2-one", "pubchem": "7678", "smiles": "CC(=O)CC1=CC=CC=C1", "inchikey": "QCCDLTOVEPVEJK-UHFFFAOYSA-N", "seeAlso": "compound:7678", "inScheme": "conceptscheme:chemische_stof", "notation": "Fyactn", "prefLabel": "fenylaceton" }, { "id": "concept:QCDQDISRALTLNQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "4710-17-2", "formula": "C8H12N2O2S", "inchi": "InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3", "iupacName": "(dimethylsulfamoylamino)benzene", "pubchem": "78441", "smiles": "CN(C)S(=O)(=O)NC1=CC=CC=C1", "inchikey": "QCDQDISRALTLNQ-UHFFFAOYSA-N", "seeAlso": "compound:78441", "altLabel": "n,n-dimethyl-n'-fenylsulfamide", "inScheme": "conceptscheme:chemische_stof", "notation": "NNDC1yNFysAd", "prefLabel": "N,N-dimethyl-N'-fenylsulfamide" }, { "id": "concept:QCDWFXQBSFUVSP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "122-99-6", "134367-25-2", "18249-17-7", "200260-63-5", "37220-49-8", "56257-90-0", "79586-53-1", "9004-78-8" ], "formula": "C8H10O2", "inchi": "InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2", "iupacName": "2-(phenoxy)ethanol", "pubchem": "31236", "smiles": "C1=CC=C(C=C1)OCCO", "inchikey": "QCDWFXQBSFUVSP-UHFFFAOYSA-N", "seeAlso": "compound:31236", "inScheme": "conceptscheme:chemische_stof", "notation": "2fenOxC2ol", "prefLabel": "2-fenoxyethanol" }, { "id": "concept:QCFYJCYNJLBDRT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "108-60-1", "52438-91-2" ], "formula": "C6H12Cl2O", "inchi": "InChI=1S/C6H12Cl2O/c1-5(3-7)9-6(2)4-8/h5-6H,3-4H2,1-2H3", "iupacName": "1-chloro-2-(1-chloropropan-2-yloxy)propane", "pubchem": "7944", "smiles": "CC(CCl)OC(C)CCl", "inchikey": "QCFYJCYNJLBDRT-UHFFFAOYSA-N", "seeAlso": "compound:7944", "altLabel": [ "2,2'-Dichloordiisopropyl ether", "bis-(2-chloorisopropyl)-ether" ], "inScheme": "conceptscheme:chemische_stof", "notation": "DClDiC3yEtr", "prefLabel": "2,2'-dichloordiisopropyl ether" }, { "id": "concept:QCIFLGSATTWUQJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "623-08-5", "formula": "C8H11N", "inchi": "InChI=1S/C8H11N/c1-7-3-5-8(9-2)6-4-7/h3-6,9H,1-2H3", "iupacName": "N,4-DIMETHYLANILINE", "pubchem": "12165", "smiles": "CC1=CC=C(C=C1)NC", "inchikey": "QCIFLGSATTWUQJ-UHFFFAOYSA-N", "seeAlso": "compound:12165", "altLabel": "N,4-dimethylaniline", "inScheme": "conceptscheme:chemische_stof", "notation": "N4DC1yAn", "prefLabel": "n,4-dimethylaniline" }, { "id": "concept:QCWXDVFBZVHKLV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "98-51-1", "formula": "C11H16", "inchi": "InChI=1S/C11H16/c1-9-5-7-10(8-6-9)11(2,3)4/h5-8H,1-4H3", "iupacName": "1-tert-Butyl-4-methylbenzene", "pubchem": "7390", "smiles": "CC1=CC=C(C=C1)C(C)(C)C", "inchikey": "QCWXDVFBZVHKLV-UHFFFAOYSA-N", "seeAlso": "compound:7390", "inScheme": "conceptscheme:chemische_stof", "notation": "pttC4yTol", "prefLabel": "p-tertiair-butyltolueen" }, { "id": "concept:QCWXUUIWCKQGHC-RNFDNDRNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13967-71-0", "formula": "Zr", "inchi": "InChI=1S/Zr/i1+4", "iupacName": "zirconium-95", "pubchem": "91573", "smiles": "[Zr]", "inchikey": "QCWXUUIWCKQGHC-RNFDNDRNSA-N", "seeAlso": "compound:91573", "inScheme": "conceptscheme:chemische_stof", "notation": "Zr95", "prefLabel": "zirconium 95" }, { "id": "concept:QCWXUUIWCKQGHC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "141631-74-5", "141631-75-6", "141631-77-8", "182260-46-4", "7440-67-7" ], "formula": "Zr", "inchi": "InChI=1S/Zr", "iupacName": "ZIRCONIUM", "pubchem": "23995", "smiles": "[Zr]", "inchikey": "QCWXUUIWCKQGHC-UHFFFAOYSA-N", "seeAlso": "compound:23995", "inScheme": "conceptscheme:chemische_stof", "notation": "Zr", "prefLabel": "zirkonium" }, { "id": "concept:QDNMBJXNLJFNHT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13710-19-5", "formula": "C14H12ClNO2", "inchi": "InChI=1S/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18)", "iupacName": "2-[(4-chloro-3-methylphenyl)amino]benzoic acid", "pubchem": "5507", "smiles": "CC1=C(C=CC(=C1)NC2=CC=CC=C2C(=O)O)Cl", "inchikey": "QDNMBJXNLJFNHT-UHFFFAOYSA-N", "seeAlso": "compound:5507", "inScheme": "conceptscheme:chemische_stof", "notation": "tolfAezr", "prefLabel": "tolfenaminezuur" }, { "id": "concept:QDQHWKZZJJDBND-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "78-21-7", "8007-36-1" ], "formula": "C24H51NO5S", "inchi": "InChI=1S/C22H46NO.C2H6O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(4-2)19-21-24-22-20-23;1-2-6-7(3,4)5/h3-22H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1", "iupacName": "4-ethyl-4-hexadecylmorpholin-4-ium; ethyl sulfate", "pubchem": "60971", "smiles": "CCCCCCCCCCCCCCCC[N+]1(CCOCC1)CC.CCOS(=O)(=O)[O-]", "inchikey": "QDQHWKZZJJDBND-UHFFFAOYSA-M", "seeAlso": "compound:60971", "inScheme": "conceptscheme:chemische_stof", "notation": "4C2y4C6ymfln", "prefLabel": "4-ethyl-4-hexadecylmorpholiniumethylsulfaat" }, { "id": "concept:QDRXWCAVUNHOGA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "191490-28-5", "57960-19-7" ], "formula": "C24H32O4", "inchi": "InChI=1S/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3", "iupacName": "(3-dodecyl-1,4-dioxonaphthalen-2-yl) acetate", "pubchem": "93315", "smiles": "CCCCCCCCCCCCC1=C(C(=O)C2=CC=CC=C2C1=O)OC(=O)C", "inchikey": "QDRXWCAVUNHOGA-UHFFFAOYSA-N", "seeAlso": "compound:93315", "inScheme": "conceptscheme:chemische_stof", "notation": "acqncl", "prefLabel": "acequinocyl" }, { "id": "concept:QEFYFXOXNSNQGX-AKLPVKDBSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14269-74-0", "formula": "Nd", "inchi": "InChI=1S/Nd/i1+3", "iupacName": "neodymium-147", "pubchem": "114848", "smiles": "[Nd]", "inchikey": "QEFYFXOXNSNQGX-AKLPVKDBSA-N", "seeAlso": "compound:114848", "inScheme": "conceptscheme:chemische_stof", "notation": "Nd147", "prefLabel": "neodymium 147" }, { "id": "concept:QEFYFXOXNSNQGX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "110123-51-8", "42320-27-4", "7440-00-8" ], "formula": "Nd", "inchi": "InChI=1S/Nd", "iupacName": "NEODYMIUM", "pubchem": "23934", "smiles": "[Nd]", "inchikey": "QEFYFXOXNSNQGX-UHFFFAOYSA-N", "seeAlso": "compound:23934", "inScheme": "conceptscheme:chemische_stof", "notation": "Nd", "prefLabel": "neodymium" }, { "id": "concept:QEHKBHWEUPXBCW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "10025-85-1", "formula": "Cl3N", "inchi": "InChI=1S/Cl3N/c1-4(2)3", "iupacName": "trichloroamine", "pubchem": "61437", "smiles": "N(Cl)(Cl)Cl", "inchikey": "QEHKBHWEUPXBCW-UHFFFAOYSA-N", "seeAlso": "compound:61437", "altLabel": "stikstoftrichloride", "inScheme": "conceptscheme:chemische_stof", "notation": "NTCl", "prefLabel": "trichlooramine" }, { "id": "concept:QELSKZZBTMNZEB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "59593-07-6", "85403-59-4", "94-13-3" ], "formula": "C10H12O3", "inchi": "InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3", "iupacName": "Propyl 4-hydroxybenzoate", "pubchem": "7175", "smiles": "CCCOC(=O)C1=CC=C(C=C1)O", "inchikey": "QELSKZZBTMNZEB-UHFFFAOYSA-N", "seeAlso": "compound:7175", "inScheme": "conceptscheme:chemische_stof", "notation": "C3y4HOxbzat", "prefLabel": "propyl-4-hydroxybenzoaat" }, { "id": "concept:QFMDFTQOJHFVNR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "72-56-0", "formula": "C18H20Cl2", "inchi": "InChI=1S/C18H20Cl2/c1-3-13-5-9-15(10-6-13)17(18(19)20)16-11-7-14(4-2)8-12-16/h5-12,17-18H,3-4H2,1-2H3", "iupacName": "1-[2,2-dichloro-1-(4-ethylphenyl)ethyl]-4-ethylbenzene", "pubchem": "6295", "smiles": "CCC1=CC=C(C=C1)C(C2=CC=C(C=C2)CC)C(Cl)Cl", "inchikey": "QFMDFTQOJHFVNR-UHFFFAOYSA-N", "seeAlso": "compound:6295", "altLabel": "perthane", "inScheme": "conceptscheme:chemische_stof", "notation": "pertn", "prefLabel": "perthaan" }, { "id": "concept:QFMJFXFXQAFGBO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "96-96-8", "formula": "C7H8N2O3", "inchi": "InChI=1S/C7H8N2O3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3", "iupacName": "4-Methoxy-2-nitroaniline", "pubchem": "66793", "smiles": "COC1=CC(=C(C=C1)N)[N+](=O)[O-]", "inchikey": "QFMJFXFXQAFGBO-UHFFFAOYSA-N", "seeAlso": "compound:66793", "inScheme": "conceptscheme:chemische_stof", "notation": "4C1ox2NO2An", "prefLabel": "4-methoxy-2-nitroaniline" }, { "id": "concept:QFOHBWFCKVYLES-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "8068-49-3", "94-26-8" ], "formula": "C11H14O3", "inchi": "InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3", "iupacName": "Butyl 4-hydroxybenzoate", "pubchem": "7184", "smiles": "CCCCOC(=O)C1=CC=C(C=C1)O", "inchikey": "QFOHBWFCKVYLES-UHFFFAOYSA-N", "seeAlso": "compound:7184", "inScheme": "conceptscheme:chemische_stof", "notation": "C4yprbn", "prefLabel": "butylparabeen" }, { "id": "concept:QFUSCYRJMXLNRB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "606-22-4", "formula": "C6H5N3O4", "inchi": "InChI=1S/C6H5N3O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H,7H2", "iupacName": "2,6-Dinitroaniline", "pubchem": "69070", "smiles": "C1=CC(=C(C(=C1)[N+](=O)[O-])N)[N+](=O)[O-]", "inchikey": "QFUSCYRJMXLNRB-UHFFFAOYSA-N", "seeAlso": "compound:69070", "inScheme": "conceptscheme:chemische_stof", "notation": "26DNO2An", "prefLabel": "2,6-dinitroaniline" }, { "id": "concept:QGBSISYHAICWAH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "125148-58-5", "139351-77-2", "139351-78-3", "157480-33-6", "461-58-5" ], "formula": "C2H4N4", "inchi": "InChI=1S/C2H4N4/c3-1-6-2(4)5/h(H4,4,5,6)", "iupacName": "2-Cyanoguanidine", "pubchem": "10005", "smiles": "C(#N)N=C(N)N", "inchikey": "QGBSISYHAICWAH-UHFFFAOYSA-N", "seeAlso": "compound:10005", "inScheme": "conceptscheme:chemische_stof", "notation": "CNgandne", "prefLabel": "cyaanguanidine" }, { "id": "concept:QGHREAKMXXNCOA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "23564-05-8", "50814-12-5" ], "formula": "C12H14N4O4S2", "inchi": "InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22)", "iupacName": "methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate", "pubchem": "3085", "smiles": "COC(=O)N=C(NC1=CC=CC=C1NC(=NC(=O)OC)S)S", "inchikey": "QGHREAKMXXNCOA-UHFFFAOYSA-N", "seeAlso": "compound:3085", "inScheme": "conceptscheme:chemische_stof", "notation": "tofnC1y", "prefLabel": "thiofanaat-methyl" }, { "id": "concept:QGJOPFRUJISHPQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12539-80-9", "355120-85-3", "75-15-0" ], "formula": "CS2", "inchi": "InChI=1S/CS2/c2-1-3", "iupacName": "methanedithione", "pubchem": "6348", "smiles": "C(=S)=S", "inchikey": "QGJOPFRUJISHPQ-UHFFFAOYSA-N", "comment": [ "VLAR II Art. 5.7.14.1", "VLAREM II bijlage 4.4.2 'zwavelkoolstof'" ], "seeAlso": "compound:6348", "inScheme": "conceptscheme:chemische_stof", "notation": "CS2", "prefLabel": "koolstofdisulfide" }, { "id": "concept:QGLZXHRNAYXIBU-WEVVVXLNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "116-06-3", "formula": "C7H14N2O2S", "inchi": "InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+", "iupacName": "[(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate", "pubchem": "9570071", "smiles": "CC(C)(C=NOC(=O)NC)SC", "inchikey": "QGLZXHRNAYXIBU-WEVVVXLNSA-N", "seeAlso": "compound:9570071", "inScheme": "conceptscheme:chemische_stof", "notation": "alDcb", "prefLabel": "aldicarb" }, { "id": "concept:QGMRQYFBGABWDR-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10579-81-4", "23714-57-0", "57-33-0", "8023-11-8", "8050-99-5" ], "formula": "C11H17N2NaO3", "inchi": "InChI=1S/C11H18N2O3.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1", "iupacName": "['sodium 5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate', 'sodium 5-ethyl-5-pentan-2-ylpyrimidin-3-ide-2,4,6-trione', 'sodium 5-ethyl-2,6-dioxo-5-pentan-2-ylpyrimidin-4-olate']", "pubchem": "5982", "smiles": "CCCC(C)C1(C(=O)NC(=NC1=O)[O-])CC.[Na+]", "inchikey": "QGMRQYFBGABWDR-UHFFFAOYSA-M", "seeAlso": "compound:5982", "inScheme": "conceptscheme:chemische_stof", "notation": "pentbbtNa", "prefLabel": "pentobarbital-natrium" }, { "id": "concept:QGPQTSCLUYMZHL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12259-21-1", "1309-37-1" ], "formula": "Fe2H2O4", "inchi": "InChI=1S/2Fe.H2O.3O/h;;1H2;;;/q2*+3;;3*-2", "iupacName": "iron(+3) cation; oxygen(-2) anion; hydrate", "pubchem": "61560", "smiles": "O.[O-2].[O-2].[O-2].[Fe+3].[Fe+3]", "inchikey": "QGPQTSCLUYMZHL-UHFFFAOYSA-N", "seeAlso": "compound:61560", "altLabel": "ijzer(III)oxide", "inScheme": "conceptscheme:chemische_stof", "notation": "FeIIIO", "prefLabel": "ijzer(iii)oxide" }, { "id": "concept:QGSRKGWCQSATCL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1192-52-5", "formula": "C3Cl2OS2", "inchi": "InChI=1S/C3Cl2OS2/c4-1-2(5)7-8-3(1)6", "iupacName": "4,5-dichlorodithiol-3-one", "pubchem": "14503", "smiles": "C1(=C(SSC1=O)Cl)Cl", "inchikey": "QGSRKGWCQSATCL-UHFFFAOYSA-N", "seeAlso": "compound:14503", "altLabel": "4,5-dichloor-3h-1,2-dithiool-3-on", "inScheme": "conceptscheme:chemische_stof", "notation": "45DCl3H12Dto", "prefLabel": "4,5-dichloor-3H-1,2-dithiool-3-on" }, { "id": "concept:QGTYWWGEWOBMAK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "24934-91-6", "formula": "C5H12ClO2PS2", "inchi": "InChI=1S/C5H12ClO2PS2/c1-3-7-9(10,8-4-2)11-5-6/h3-5H2,1-2H3", "iupacName": "chloromethylsulfanyl-diethoxy-sulfanylidenephosphorane", "pubchem": "32739", "smiles": "CCOP(=S)(OCC)SCCl", "inchikey": "QGTYWWGEWOBMAK-UHFFFAOYSA-N", "seeAlso": "compound:32739", "inScheme": "conceptscheme:chemische_stof", "notation": "Clmfs", "prefLabel": "chloormefos" }, { "id": "concept:QGZKDVFQNNGYKY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "13774-92-0", "15194-15-7", "17778-88-0", "208990-07-2", "214478-05-4", "7664-41-7", "8007-57-6" ], "formula": "H3N", "inchi": "InChI=1S/H3N/h1H3", "iupacName": "['$l^{1}-azane', 'azane']", "pubchem": "222", "smiles": "N", "inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N", "comment": [ "VLAR II (D2/D5) 'ammoniak' en 'ammoniak (NH3)' en 'NH3'", "VLAR III (D3, diverse art) 'NH3'", "VLAR III (D3, diverse art) 'ammoniak'" ], "seeAlso": "compound:222", "altLabel": "ammoniak (NH3)", "closeMatch": [ "wise:CAS_7664-41-7", "concept:QGZKDVFQNNGYKY-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_7664-41-7", "concept:QGZKDVFQNNGYKY-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_7664-41-7", "concept:QGZKDVFQNNGYKY-UHFFFAOYSA-N" ], "notation": "NH3", "prefLabel": "ammoniak", "semanticRelation": [ "wise:CAS_7664-41-7", "concept:QGZKDVFQNNGYKY-UHFFFAOYSA-N" ] }, { "id": "concept:QGZKDVFQNNGYKY-UHFFFAOYSA-O", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "14158-23-7", "14798-03-9", "6684-80-6" ], "formula": "H4N+", "inchi": "InChI=1S/H3N/h1H3/p+1", "iupacName": "['azanium', 'nitrogen(+1) dihydride cation']", "pubchem": "223", "smiles": "[NH4+]", "inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-O", "seeAlso": "compound:223", "closeMatch": [ "wise:CAS_14798-03-9", "concept:QGZKDVFQNNGYKY-UHFFFAOYSA-O" ], "exactMatch": [ "wise:CAS_14798-03-9", "concept:QGZKDVFQNNGYKY-UHFFFAOYSA-O" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_14798-03-9", "concept:QGZKDVFQNNGYKY-UHFFFAOYSA-O" ], "notation": "NH4", "prefLabel": "ammonium", "semanticRelation": [ "wise:CAS_14798-03-9", "concept:QGZKDVFQNNGYKY-UHFFFAOYSA-O" ] }, { "id": "concept:QHGVXILFMXYDRS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "77458-01-6", "89784-60-1" ], "formula": "C14H18ClN2O3PS", "inchi": "InChI=1S/C14H18ClN2O3PS/c1-3-9-22-21(18,19-4-2)20-14-10-16-17(11-14)13-7-5-12(15)6-8-13/h5-8,10-11H,3-4,9H2,1-2H3", "iupacName": "1-(4-chlorophenyl)-4-(ethoxy-propylsulfanylphosphoryl)oxypyrazole", "pubchem": "93460", "smiles": "CCCSP(=O)(OCC)OC1=CN(N=C1)C2=CC=C(C=C2)Cl", "inchikey": "QHGVXILFMXYDRS-UHFFFAOYSA-N", "seeAlso": "compound:93460", "inScheme": "conceptscheme:chemische_stof", "notation": "pyrcfs", "prefLabel": "pyraclofos" }, { "id": "concept:QHMGJGNTMQDRQA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "544-85-4", "formula": "C32H66", "inchi": "InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3", "iupacName": "DOTRIACONTANE", "pubchem": "11008", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC", "inchikey": "QHMGJGNTMQDRQA-UHFFFAOYSA-N", "seeAlso": "compound:11008", "inScheme": "conceptscheme:chemische_stof", "notation": "C32a", "prefLabel": "dotriacontaan" }, { "id": "concept:QHMTXANCGGJZRX-WUXMJOGZSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "123312-89-0", "formula": "C10H11N5O", "inchi": "InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+", "iupacName": "6-methyl-4-(pyridin-3-ylmethylideneamino)-2,5-dihydro-1,2,4-triazin-3-one", "pubchem": "9576037", "smiles": "CC1=NNC(=O)N(C1)N=CC2=CN=CC=C2", "inchikey": "QHMTXANCGGJZRX-WUXMJOGZSA-N", "seeAlso": "compound:9576037", "inScheme": "conceptscheme:chemische_stof", "notation": "pymtzne", "prefLabel": "pymetrozine" }, { "id": "concept:QHOQHJPRIBSPCY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "29232-93-7", "formula": "C11H20N3O3PS", "inchi": "InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3", "iupacName": "4-dimethoxyphosphinothioyloxy-N,N-diethyl-6-methylpyrimidin-2-amine", "pubchem": "34526", "smiles": "CCN(CC)C1=NC(=CC(=N1)OP(=S)(OC)OC)C", "inchikey": "QHOQHJPRIBSPCY-UHFFFAOYSA-N", "seeAlso": "compound:34526", "altLabel": [ "pirimifos-methyl", "pirimiphos-methyl" ], "closeMatch": [ "wise:CAS_29232-93-7", "concept:QHOQHJPRIBSPCY-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_29232-93-7", "concept:QHOQHJPRIBSPCY-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_29232-93-7", "concept:QHOQHJPRIBSPCY-UHFFFAOYSA-N" ], "notation": "C1yprmfs", "prefLabel": "methylpirimifos", "semanticRelation": [ "wise:CAS_29232-93-7", "concept:QHOQHJPRIBSPCY-UHFFFAOYSA-N" ] }, { "id": "concept:QHPQWRBYOIRBIT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "98-54-4", "formula": "C10H14O", "inchi": "InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3", "iupacName": "4-tert-Butylphenol", "pubchem": "7393", "smiles": "CC(C)(C)C1=CC=C(C=C1)O", "inchikey": "QHPQWRBYOIRBIT-UHFFFAOYSA-N", "seeAlso": "compound:7393", "inScheme": "conceptscheme:chemische_stof", "notation": "4ttC4yFol", "prefLabel": "4-tertiair-butylfenol" }, { "id": "concept:QHRSESMSOJZMCO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3347-62-4", "formula": "C10H10N2", "inchi": "InChI=1S/C10H10N2/c1-8-7-10(12-11-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)", "iupacName": "3-methyl-5-phenyl-2H-pyrazole", "pubchem": "18774", "smiles": "CC1=CC(=NN1)C2=CC=CC=C2", "inchikey": "QHRSESMSOJZMCO-UHFFFAOYSA-N", "seeAlso": "compound:18774", "altLabel": "3-methyl-5-fenyl-1H-pyrazol", "inScheme": "conceptscheme:chemische_stof", "notation": "3C1y5Fy1Hprz", "prefLabel": "3-methyl-5-fenyl-1h-pyrazol" }, { "id": "concept:QHTQREMOGMZHJV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "28249-77-6", "formula": "C12H16ClNOS", "inchi": "InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3", "iupacName": "S-[(4-chlorophenyl)methyl] diethylaminomethanethioate", "pubchem": "34192", "smiles": "CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl", "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N", "seeAlso": "compound:34192", "inScheme": "conceptscheme:chemische_stof", "notation": "tobcb", "prefLabel": "thiobencarb" }, { "id": "concept:QHZSDTDMQZPUKC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "34883-41-5", "formula": "C12H8Cl2", "inchi": "InChI=1S/C12H8Cl2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-8H", "iupacName": "1,3-dichloro-5-phenylbenzene", "pubchem": "36981", "smiles": "C1=CC=C(C=C1)C2=CC(=CC(=C2)Cl)Cl", "inchikey": "QHZSDTDMQZPUKC-UHFFFAOYSA-N", "seeAlso": "compound:36981", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB14", "prefLabel": "3,5-dichloorbifenyl" }, { "id": "concept:QIGBRXMKCJKVMJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "123-31-9", "57534-13-1", "8027-02-9" ], "formula": "C6H6O2", "inchi": "InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H", "iupacName": "Benzene-1,4-diol", "pubchem": "785", "smiles": "C1=CC(=CC=C1O)O", "inchikey": "QIGBRXMKCJKVMJ-UHFFFAOYSA-N", "seeAlso": "compound:785", "inScheme": "conceptscheme:chemische_stof", "notation": "14DHOxBen", "prefLabel": "1,4-dihydroxybenzeen" }, { "id": "concept:QILSFLSDHQAZET-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "91-01-0", "formula": "C13H12O", "inchi": "InChI=1S/C13H12O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H", "iupacName": "di(phenyl)methanol", "pubchem": "7037", "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)O", "inchikey": "QILSFLSDHQAZET-UHFFFAOYSA-N", "seeAlso": "compound:7037", "inScheme": "conceptscheme:chemische_stof", "notation": "aFyBenC1ol", "prefLabel": "alfa-fenylbenzeenmethanol" }, { "id": "concept:QIMMUPPBPVKWKM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "7419-61-6", "91-57-6" ], "formula": "C11H10", "inchi": "InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3", "iupacName": "2-Methylnaphthalene", "pubchem": "7055", "smiles": "CC1=CC2=CC=CC=C2C=C1", "inchikey": "QIMMUPPBPVKWKM-UHFFFAOYSA-N", "seeAlso": "compound:7055", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1yNaf", "prefLabel": "2-methylnaftaleen" }, { "id": "concept:QIONYIKHPASLHO-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "75-96-7", "formula": "C2Br3O2-", "inchi": "InChI=1S/C2HBr3O2/c3-2(4,5)1(6)7/h(H,6,7)/p-1", "iupacName": "2,2,2-tribromoacetate", "pubchem": "6414", "smiles": "C(=O)(C(Br)(Br)Br)[O-]", "inchikey": "QIONYIKHPASLHO-UHFFFAOYSA-M", "seeAlso": "compound:6414", "inScheme": "conceptscheme:chemische_stof", "notation": "TBrHAc", "prefLabel": "tribroomazijnzuur" }, { "id": "concept:QIQXTHQIDYTFRH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "126539-56-8", "134503-33-6", "30399-84-9", "39390-61-9", "57-11-4", "57485-56-0", "58392-66-8", "609343-71-7", "68937-76-8", "8013-28-3", "8023-06-1", "8037-40-9", "8037-83-0", "8039-51-8", "8039-52-9", "8039-53-0", "8039-54-1", "82497-27-6", "85404-83-7" ], "formula": "C18H36O2", "inchi": "InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)", "iupacName": "Octadecanoic acid", "pubchem": "5281", "smiles": "CCCCCCCCCCCCCCCCCC(=O)O", "inchikey": "QIQXTHQIDYTFRH-UHFFFAOYSA-N", "seeAlso": "compound:5281", "inScheme": "conceptscheme:chemische_stof", "notation": "C18azr", "prefLabel": "octadecaanzuur" }, { "id": "concept:QIRNGVVZBINFMX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1745-81-9", "26761-75-1" ], "formula": "C9H10O", "inchi": "InChI=1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2", "iupacName": "2-prop-2-enylphenol", "pubchem": "15624", "smiles": "C=CCC1=CC=CC=C1O", "inchikey": "QIRNGVVZBINFMX-UHFFFAOYSA-N", "seeAlso": "compound:15624", "inScheme": "conceptscheme:chemische_stof", "notation": "oallFol", "prefLabel": "o-allylfenol" }, { "id": "concept:QJAIOCKFIORVFU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "100-23-2", "508191-95-5" ], "formula": "C8H10N2O2", "inchi": "InChI=1S/C8H10N2O2/c1-9(2)7-3-5-8(6-4-7)10(11)12/h3-6H,1-2H3", "iupacName": "N,N-Dimethyl-4-nitroaniline", "pubchem": "7491", "smiles": "CN(C)C1=CC=C(C=C1)[N+](=O)[O-]", "inchikey": "QJAIOCKFIORVFU-UHFFFAOYSA-N", "seeAlso": "compound:7491", "inScheme": "conceptscheme:chemische_stof", "notation": "4NO2DC1yAn", "prefLabel": "4-nitrodimethylaniline" }, { "id": "concept:QKICWELGRMTQCR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "50-63-5", "6384-82-3", "69698-56-2" ], "formula": "C18H32ClN3O8P2", "inchi": "InChI=1S/C18H26ClN3.2H3O4P/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;2*1-5(2,3)4/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);2*(H3,1,2,3,4)", "iupacName": "N'-(7-chloroquinolin-4-yl)-N,N-diethylpentane-1,4-diamine; phosphoric acid", "pubchem": "64927", "smiles": "CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl.OP(=O)(O)O.OP(=O)(O)O", "inchikey": "QKICWELGRMTQCR-UHFFFAOYSA-N", "seeAlso": "compound:64927", "inScheme": "conceptscheme:chemische_stof", "notation": "ClqnDFO4", "prefLabel": "chloorquinedifosfaat" }, { "id": "concept:QKLPUVXBJHRFQZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "102-65-8", "27890-59-1" ], "formula": "C10H9ClN4O2S", "inchi": "InChI=1S/C10H9ClN4O2S/c11-9-5-13-6-10(14-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15)", "iupacName": "4-amino-N-(6-chloropyrazin-2-yl)benzenesulfonamide", "pubchem": "66890", "smiles": "C1=CC(=CC=C1N)S(=O)(=O)NC2=CN=CC(=N2)Cl", "inchikey": "QKLPUVXBJHRFQZ-UHFFFAOYSA-N", "seeAlso": "compound:66890", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "sulfaclozine" }, { "id": "concept:QKSKPIVNLNLAAV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "39472-40-7", "505-60-2", "68157-62-0", "69020-37-7" ], "formula": "C4H8Cl2S", "inchi": "InChI=1S/C4H8Cl2S/c5-1-3-7-4-2-6/h1-4H2", "iupacName": "1-chloro-2-(2-chloroethylsulfanyl)ethane", "pubchem": "10461", "smiles": "C(CCl)SCCCl", "inchikey": "QKSKPIVNLNLAAV-UHFFFAOYSA-N", "seeAlso": "compound:10461", "inScheme": "conceptscheme:chemische_stof", "notation": "mostgs", "prefLabel": "mosterdgas" }, { "id": "concept:QLFZZSKTJWDQOS-NJPOTTGESA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "117704-25-3", "formula": "C50H74O14", "inchi": "InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29,31-33,35-47,51-52,54H,9-11,14-15,18,22-26H2,1-8H3/b13-12+,28-17+,34-16+/t27-,29-,31-,32-,35+,36-,37-,38-,39-,40-,41-,42+,43-,44?,45-,46?,47+,49+,50+/m0/s1", "iupacName": "(1'R,2R,3S,4'S,6S,8'R,10'E,13'S,14'E,16'E,20'R,21'R,24'S)-2-cyclohexyl-21',24'-dihydroxy-12'-[(2R,4S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one", "pubchem": "6436133", "smiles": "CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=CC(C(O7)C8CCCCC8)C)O", "inchikey": "QLFZZSKTJWDQOS-NJPOTTGESA-N", "seeAlso": "compound:6436133", "inScheme": "conceptscheme:chemische_stof", "notation": "dormtne", "prefLabel": "doramectine" }, { "id": "concept:QLHULAHOXSSASE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "119515-38-7", "658051-75-3" ], "formula": "C12H23NO3", "inchi": "InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3", "iupacName": "butan-2-yl 2-(2-hydroxyethyl)piperidine-1-carboxylate", "pubchem": "125098", "smiles": "CCC(C)OC(=O)N1CCCCC1CCO", "inchikey": "QLHULAHOXSSASE-UHFFFAOYSA-N", "seeAlso": "compound:125098", "inScheme": "conceptscheme:chemische_stof", "notation": "icrdn", "prefLabel": "icaridin" }, { "id": "concept:QMGVPVSNSZLJIA-FVWCLLPLSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "57-24-9", "formula": "C21H22N2O2", "inchi": "InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1", "iupacName": "(4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one", "pubchem": "441071", "smiles": "C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2C61C7=CC=CC=C75", "inchikey": "QMGVPVSNSZLJIA-FVWCLLPLSA-N", "seeAlso": "compound:441071", "inScheme": "conceptscheme:chemische_stof", "notation": "strychnne", "prefLabel": "strychnine" }, { "id": "concept:QMHAHUAQAJVBIW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3984-14-3", "formula": "C2H8N2O2S", "inchi": "InChI=1S/C2H8N2O2S/c1-4(2)7(3,5)6/h1-2H3,(H2,3,5,6)", "iupacName": "(methyl-sulfamoylamino)methane", "pubchem": "134472", "smiles": "CN(C)S(=O)(=O)N", "inchikey": "QMHAHUAQAJVBIW-UHFFFAOYSA-N", "seeAlso": "compound:134472", "closeMatch": [ "wise:CAS_3984-14-3", "concept:QMHAHUAQAJVBIW-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_3984-14-3", "concept:QMHAHUAQAJVBIW-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_3984-14-3", "concept:QMHAHUAQAJVBIW-UHFFFAOYSA-N" ], "notation": "DC1ysAd", "prefLabel": "dimethylsulfamide", "semanticRelation": [ "wise:CAS_3984-14-3", "concept:QMHAHUAQAJVBIW-UHFFFAOYSA-N" ] }, { "id": "concept:QMLVECGLEOSESV-RYUDHWBXSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "112398-08-0", "formula": "C19H20FN3O3", "inchi": "InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)/t11-,12-/m0/s1", "iupacName": "1-cyclopropyl-6-fluoro-7-[(1S,4S)-3-methyl-3,6-diazabicyclo[2.2.1]heptan-6-yl]-4-oxoquinoline-3-carboxylic acid", "pubchem": "71335", "smiles": "CN1CC2CC1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F", "inchikey": "QMLVECGLEOSESV-RYUDHWBXSA-N", "seeAlso": "compound:71335", "altLabel": "danofloxacine", "inScheme": "conceptscheme:chemische_stof", "notation": "danfxcn", "prefLabel": "danofloxacin" }, { "id": "concept:QMMFBGBMARGVFC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "37557-96-3", "formula": "C2H4Cl2O2S", "inchi": "InChI=1S/C2H4Cl2O2S/c1-7(5,6)2(3)4/h2H,1H3", "iupacName": "dichloromethylsulfonylmethane", "pubchem": "101258", "smiles": "CS(=O)(=O)C(Cl)Cl", "inchikey": "QMMFBGBMARGVFC-UHFFFAOYSA-N", "seeAlso": "compound:101258", "inScheme": "conceptscheme:chemische_stof", "notation": "DClC1ysfnC1a", "prefLabel": "dichloor(methylsulfonyl)methaan" }, { "id": "concept:QMMFVYPAHWMCMS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "31533-72-9", "75-18-3" ], "formula": "C2H6S", "inchi": "InChI=1S/C2H6S/c1-3-2/h1-2H3", "iupacName": "methylsulfanylmethane", "pubchem": "1068", "smiles": "CSC", "inchikey": "QMMFVYPAHWMCMS-UHFFFAOYSA-N", "seeAlso": "compound:1068", "inScheme": "conceptscheme:chemische_stof", "notation": "DC1yS", "prefLabel": "dimethylsulfide" }, { "id": "concept:QMVPMAAFGQKVCJ-SNVBAGLBSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "106-22-9", "1117-61-9" ], "formula": "C10H20O", "inchi": "InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m1/s1", "iupacName": "(3R)-3,7-dimethyloct-6-en-1-ol", "pubchem": "101977", "smiles": "CC(CCC=C(C)C)CCO", "inchikey": "QMVPMAAFGQKVCJ-SNVBAGLBSA-N", "seeAlso": "compound:101977", "inScheme": "conceptscheme:chemische_stof", "notation": "citnll", "prefLabel": "citronellol" }, { "id": "concept:QNBTYORWCCMPQP-JXAWBTAJSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "110488-70-5", "formula": "C21H22ClNO4", "inchi": "InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14-", "iupacName": "(Z)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one", "pubchem": "5463781", "smiles": "COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)Cl)OC", "inchikey": "QNBTYORWCCMPQP-JXAWBTAJSA-N", "seeAlso": "compound:5463781", "closeMatch": [ "wise:CAS_110488-70-5", "concept:QNBTYORWCCMPQP-JXAWBTAJSA-N" ], "exactMatch": [ "wise:CAS_110488-70-5", "concept:QNBTYORWCCMPQP-JXAWBTAJSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_110488-70-5", "concept:QNBTYORWCCMPQP-JXAWBTAJSA-N" ], "notation": "Dmtmf", "prefLabel": "dimethomorf", "semanticRelation": [ "wise:CAS_110488-70-5", "concept:QNBTYORWCCMPQP-JXAWBTAJSA-N" ] }, { "id": "concept:QNDHIRFIMVNHBN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2355-31-9", "formula": "C11H6F17NO4S", "inchi": "InChI=1S/C11H6F17NO4S/c1-29(2-3(30)31)34(32,33)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26/h2H2,1H3,(H,30,31)", "iupacName": "2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]acetic acid", "pubchem": "22286931", "smiles": "CN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F", "inchikey": "QNDHIRFIMVNHBN-UHFFFAOYSA-N", "seeAlso": "compound:22286931", "inScheme": "conceptscheme:chemische_stof", "notation": [ "MePFOSAA", "NmeFOSAA" ], "prefLabel": "N-methylperfluoroctaansulfonamido-azijnzuur" }, { "id": "concept:QNVRIHYSUZMSGM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "20281-86-1", "26549-24-6", "37769-60-1", "52019-78-0", "54972-97-3", "626-93-7", "69203-06-1" ], "formula": "C6H14O", "inchi": "InChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3", "iupacName": "hexan-2-ol", "pubchem": "12297", "smiles": "CCCCC(C)O", "inchikey": "QNVRIHYSUZMSGM-UHFFFAOYSA-N", "seeAlso": "compound:12297", "inScheme": "conceptscheme:chemische_stof", "notation": "2C6ol", "prefLabel": "2-hexanol" }, { "id": "concept:QNXSIUBBGPHDDE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "30286-23-8", "83-33-0" ], "formula": "C9H8O", "inchi": "InChI=1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2", "iupacName": "2,3-dihydroinden-1-one", "pubchem": "6735", "smiles": "C1CC(=O)C2=CC=CC=C21", "inchikey": "QNXSIUBBGPHDDE-UHFFFAOYSA-N", "seeAlso": "compound:6735", "inScheme": "conceptscheme:chemische_stof", "notation": "1indnn", "prefLabel": "1-indanon" }, { "id": "concept:QORAVNMWUNPXAO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11104-29-3", "2437-79-8", "53469-21-9" ], "formula": "C12H6Cl4", "inchi": "InChI=1S/C12H6Cl4/c13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16/h1-6H", "iupacName": "2,4-dichloro-1-(2,4-dichlorophenyl)benzene", "pubchem": "17097", "smiles": "C1=CC(=C(C=C1Cl)Cl)C2=C(C=C(C=C2)Cl)Cl", "inchikey": "QORAVNMWUNPXAO-UHFFFAOYSA-N", "seeAlso": "compound:17097", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB47", "prefLabel": "2,2',4,4'-tetrachloorbifenyl" }, { "id": "concept:QPCDCPDFJACHGM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "13407-13-1", "25737-54-6", "49758-21-6", "67-43-6", "6889-50-5", "7575-40-8", "84932-15-0" ], "formula": "C14H23N3O10", "inchi": "InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)", "iupacName": "2-[bis[2-(bis(carboxymethyl)amino)ethyl]amino]acetic acid", "pubchem": "3053", "smiles": "C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O", "inchikey": "QPCDCPDFJACHGM-UHFFFAOYSA-N", "seeAlso": "compound:3053", "altLabel": [ "di-ethyleentriaminepentaazijnzuur (DTPA)", "diethyleentriaminepenta-azijnzuur" ], "inScheme": "conceptscheme:chemische_stof", "notation": "DTPA", "prefLabel": "di-ethyleentriaminepentaazijnzuur (dtpa)" }, { "id": "concept:QPFMBZIOSGYJDE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "79-34-5", "formula": "C2H2Cl4", "inchi": "InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H", "iupacName": "1,1,2,2-Tetrachloroethane", "pubchem": "6591", "smiles": "C(C(Cl)Cl)(Cl)Cl", "inchikey": "QPFMBZIOSGYJDE-UHFFFAOYSA-N", "seeAlso": "compound:6591", "closeMatch": [ "wise:CAS_79-34-5", "concept:QPFMBZIOSGYJDE-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_79-34-5", "concept:QPFMBZIOSGYJDE-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_79-34-5", "concept:QPFMBZIOSGYJDE-UHFFFAOYSA-N" ], "notation": "1122T4ClC2a", "prefLabel": "1,1,2,2-tetrachloorethaan", "semanticRelation": [ "wise:CAS_79-34-5", "concept:QPFMBZIOSGYJDE-UHFFFAOYSA-N" ] }, { "id": "concept:QPJDMGCKMHUXFD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "506-77-4", "formula": "CClN", "inchi": "InChI=1S/CClN/c2-1-3", "iupacName": "carbononitridic chloride", "pubchem": "10477", "smiles": "C(#N)Cl", "inchikey": "QPJDMGCKMHUXFD-UHFFFAOYSA-N", "comment": "VLAREM II bijlage 4.4.2", "seeAlso": "compound:10477", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "chloorcyaan" }, { "id": "concept:QPJVMBTYPHYUOC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "93-58-3", "formula": "C8H8O2", "inchi": "InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3", "iupacName": "Methyl benzoate", "pubchem": "7150", "smiles": "COC(=O)C1=CC=CC=C1", "inchikey": "QPJVMBTYPHYUOC-UHFFFAOYSA-N", "comment": "VLAREM II bijlage 4.4.2", "seeAlso": "compound:7150", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "methylbenzoaat" }, { "id": "concept:QPLDLSVMHZLSFG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1317-38-0", "185461-92-1" ], "formula": "CuO", "inchi": "InChI=1S/Cu.O", "iupacName": "oxocopper", "pubchem": "14829", "smiles": "O=[Cu]", "inchikey": "QPLDLSVMHZLSFG-UHFFFAOYSA-N", "seeAlso": "compound:14829", "inScheme": "conceptscheme:chemische_stof", "notation": "CuO", "prefLabel": "koperoxide" }, { "id": "concept:QPPBRPIAZZHUNT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "127-79-7", "99482-27-6" ], "formula": "C11H12N4O2S", "inchi": "InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)", "iupacName": "4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide", "pubchem": "5325", "smiles": "CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)N", "inchikey": "QPPBRPIAZZHUNT-UHFFFAOYSA-N", "seeAlso": "compound:5325", "altLabel": "sulfamerazin", "inScheme": "conceptscheme:chemische_stof", "notation": "sulfmrzn", "prefLabel": "sulfamerazine" }, { "id": "concept:QPQKUYVSJWQSDY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "25548-34-9", "60-09-3", "81691-68-1" ], "formula": "C12H11N3", "inchi": "InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2", "iupacName": "4-phenyldiazenylaniline", "pubchem": "6051", "smiles": "C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N", "inchikey": "QPQKUYVSJWQSDY-UHFFFAOYSA-N", "seeAlso": "compound:6051", "inScheme": "conceptscheme:chemische_stof", "notation": "4AoazBen", "prefLabel": "4-aminoazobenzeen" }, { "id": "concept:QPUYECUOLPXSFR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1321-94-4", "78900-94-4", "90-12-0" ], "formula": "C11H10", "inchi": "InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3", "iupacName": "1-Methylnaphthalene", "pubchem": "7002", "smiles": "CC1=CC=CC2=CC=CC=C12", "inchikey": "QPUYECUOLPXSFR-UHFFFAOYSA-N", "seeAlso": "compound:7002", "altLabel": "methylnaftaleen", "inScheme": "conceptscheme:chemische_stof", "notation": [ "1C1yNaf", "C1yNaf" ], "prefLabel": "1-methylnaftaleen" }, { "id": "concept:QQCFBZCATDIWTH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "68011-67-6", "formula": "C15H12N2O2", "inchi": "InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19)", "iupacName": "9-hydroxybenzo[b][1]benzazepine-11-carboxamide", "pubchem": "135290", "smiles": "C1=CC=C2C(=C1)C=CC3=C(N2C(=O)N)C=C(C=C3)O", "inchikey": "QQCFBZCATDIWTH-UHFFFAOYSA-N", "seeAlso": "compound:135290", "inScheme": "conceptscheme:chemische_stof", "notation": "3HOxcbmzpne", "prefLabel": "3-hydroxy carbamazepine" }, { "id": "concept:QQINRWTZWGJFDB-OUBTZVSYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14331-83-0", "formula": "Ac", "inchi": "InChI=1S/Ac/i1+1", "iupacName": "actinium-228", "pubchem": "105063", "smiles": "[Ac]", "inchikey": "QQINRWTZWGJFDB-OUBTZVSYSA-N", "seeAlso": "compound:105063", "inScheme": "conceptscheme:chemische_stof", "notation": "Ac228", "prefLabel": "actinium 228" }, { "id": "concept:QQINRWTZWGJFDB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "7440-34-8", "formula": "Ac", "inchi": "InChI=1S/Ac", "iupacName": "ACTINIUM", "pubchem": "23965", "smiles": "[Ac]", "inchikey": "QQINRWTZWGJFDB-UHFFFAOYSA-N", "seeAlso": "compound:23965", "inScheme": "conceptscheme:chemische_stof", "notation": "Ac", "prefLabel": "actinium" }, { "id": "concept:QQODLKZGRKWIFG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "68359-37-5", "83855-46-3" ], "formula": "C22H18Cl2FNO3", "inchi": "InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3", "iupacName": "[cyano-[4-fluoro-3-(phenoxy)phenyl]methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate", "pubchem": "104926", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "inchikey": "QQODLKZGRKWIFG-UHFFFAOYSA-N", "seeAlso": "compound:104926", "inScheme": "conceptscheme:chemische_stof", "notation": "cyftn", "prefLabel": "cyfluthrin" }, { "id": "concept:QQONPFPTGQHPMA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "115-07-1", "33004-01-2", "676-63-1" ], "formula": "C3H6", "inchi": "InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3", "iupacName": "prop-1-ene", "pubchem": "8252", "smiles": "CC=C", "inchikey": "QQONPFPTGQHPMA-UHFFFAOYSA-N", "seeAlso": "compound:8252", "inScheme": "conceptscheme:chemische_stof", "notation": "1C3e", "prefLabel": "1-propeen" }, { "id": "concept:QQQYTWIFVNKMRW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "104790-81-0", "35367-38-5", "51026-04-1", "53026-03-2", "66594-18-1" ], "formula": "C14H9ClF2N2O2", "inchi": "InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)", "iupacName": "N-[(4-chlorophenyl)carbamoyl]-2,6-difluorobenzamide", "pubchem": "37123", "smiles": "C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC=C(C=C2)Cl)F", "inchikey": "QQQYTWIFVNKMRW-UHFFFAOYSA-N", "seeAlso": "compound:37123", "inScheme": "conceptscheme:chemische_stof", "notation": "Dfbzrn", "prefLabel": "diflubenzuron" }, { "id": "concept:QQVHEQUEHCEAKS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "154766-25-3", "3648-20-2", "85507-79-5" ], "formula": "C30H50O4", "inchi": "InChI=1S/C30H50O4/c1-3-5-7-9-11-13-15-17-21-25-33-29(31)27-23-19-20-24-28(27)30(32)34-26-22-18-16-14-12-10-8-6-4-2/h19-20,23-24H,3-18,21-22,25-26H2,1-2H3", "iupacName": "diundecyl benzene-1,2-dicarboxylate", "pubchem": "19283", "smiles": "CCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCC", "inchikey": "QQVHEQUEHCEAKS-UHFFFAOYSA-N", "seeAlso": "compound:19283", "altLabel": [ "di-n-undecylftalaat", "diundecylftalaat" ], "inScheme": "conceptscheme:chemische_stof", "notation": [ "DC11yFt", "DC11yFtvteln" ], "prefLabel": "diundecylftalaat (vertakt en lineair)" }, { "id": "concept:QQZOPKMRPOGIEB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "30637-87-7", "591-78-6" ], "formula": "C6H12O", "inchi": "InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3", "iupacName": "hexan-2-one", "pubchem": "11583", "smiles": "CCCCC(=O)C", "inchikey": "QQZOPKMRPOGIEB-UHFFFAOYSA-N", "seeAlso": "compound:11583", "inScheme": "conceptscheme:chemische_stof", "notation": "2C6on", "prefLabel": "2-hexanon" }, { "id": "concept:QRTMTZAUGTXZOA-ZGYDFYMOSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "6153-64-6", "formula": "C22H28N2O11", "inchi": "InChI=1S/C22H24N2O9.2H2O/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;;/h4-6,12-14,17,25-26,28,31-33H,23H2,1-3H3;2*1H2/b20-11-;;/t12-,13-,14+,17+,21-,22+;;/m1../s1", "iupacName": "(2Z,4S,4aR,5S,5aR,6S,12aS)-2-(amino-hydroxymethylidene)-4-dimethylamino-5,6,10,11,12a-pentahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione dihydrate", "pubchem": "5282371", "smiles": "CC1(C2C(C3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)N(C)C)O)O.O.O", "inchikey": "QRTMTZAUGTXZOA-ZGYDFYMOSA-N", "seeAlso": "compound:5282371", "inScheme": "conceptscheme:chemische_stof", "notation": "OxT4ccne", "prefLabel": "oxytetracycline" }, { "id": "concept:QRUDEWIWKLJBPS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "116421-31-9", "25377-81-5", "273-02-9", "27556-51-0", "28880-01-5", "70644-74-5", "94160-69-7", "95-14-7" ], "formula": "C6H5N3", "inchi": "InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)", "iupacName": "2H-Benzotriazole", "pubchem": "7220", "smiles": "C1=CC2=NNN=C2C=C1", "inchikey": "QRUDEWIWKLJBPS-UHFFFAOYSA-N", "seeAlso": "compound:7220", "altLabel": "benzotriazool", "closeMatch": [ "wise:CAS_95-14-7", "concept:QRUDEWIWKLJBPS-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_95-14-7", "concept:QRUDEWIWKLJBPS-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_95-14-7", "concept:QRUDEWIWKLJBPS-UHFFFAOYSA-N" ], "notation": "123benztazl", "prefLabel": "1,2,3-benzotriazool", "semanticRelation": [ "wise:CAS_95-14-7", "concept:QRUDEWIWKLJBPS-UHFFFAOYSA-N" ] }, { "id": "concept:QSHDDOUJBYECFT-NJFSPNSNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13982-78-0", "formula": "Hg", "inchi": "InChI=1S/Hg/i1+2", "iupacName": "mercury-203", "pubchem": "104771", "smiles": "[Hg]", "inchikey": "QSHDDOUJBYECFT-NJFSPNSNSA-N", "seeAlso": "compound:104771", "inScheme": "conceptscheme:chemische_stof", "notation": "Hg203", "prefLabel": "kwik 203" }, { "id": "concept:QSHDDOUJBYECFT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "123720-03-6", "149038-91-5", "51887-47-9", "7439-97-6", "8030-64-6", "92355-34-5", "92786-62-4" ], "formula": "Hg", "inchi": "InChI=1S/Hg", "iupacName": "Mercury", "pubchem": "23931", "smiles": "[Hg]", "inchikey": "QSHDDOUJBYECFT-UHFFFAOYSA-N", "comment": [ "VLAR II (D2) 'kwik'", "VLAR II (D5) 'kwik en zijn verbindingen' en 'kwik en kwikverbindingen, uitgedrukt als kwik(Hg)' en 'kwik en zijn verbindingen (uitgedrukt in Hg)'", "VLAR II bijl. 2.5.8.4 'totaal gasvormig kwik'", "VLAR II bijl. 4.4.2 'Kwik en zijn verbindingen, uitgedrukt in Hg'", "VLAR III (D3 art. 3.12.3.1.6) 'kwik'", "VLAR III (D3) 'kwik en kwikverbindingen, uitgedrukt als kwik (Hg)'", "VLAR III (D3) 'kwik en zijn verbindingen, uitgedrukt als kwik (Hg)'", "VLAR III (D3, diverse art) 'Hg'" ], "seeAlso": "compound:23931", "altLabel": "kwik (Hg)", "closeMatch": [ "wise:CAS_7439-97-6", "concept:QSHDDOUJBYECFT-UHFFFAOYSA-N" ], "definition": "kwik en kwikverbindingen, uitgedrukt als kwik (Hg)", "exactMatch": [ "wise:CAS_7439-97-6", "concept:QSHDDOUJBYECFT-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_7439-97-6", "concept:QSHDDOUJBYECFT-UHFFFAOYSA-N" ], "notation": "Hg", "note": "kwik en kwikverbindingen, uitgedrukt als kwik (Hg)", "prefLabel": "kwik", "semanticRelation": [ "wise:CAS_7439-97-6", "concept:QSHDDOUJBYECFT-UHFFFAOYSA-N" ] }, { "id": "concept:QSJXEFYPDANLFS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "151677-70-2", "431-03-8", "625-34-3" ], "formula": "C4H6O2", "inchi": "InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3", "iupacName": "Butane-2,3-dione", "pubchem": "650", "smiles": "CC(=O)C(=O)C", "inchikey": "QSJXEFYPDANLFS-UHFFFAOYSA-N", "seeAlso": "compound:650", "inScheme": "conceptscheme:chemische_stof", "notation": "23C4aDon", "prefLabel": "2,3-butadion" }, { "id": "concept:QSKPIOLLBIHNAC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "107-20-0", "formula": "C2H3ClO", "inchi": "InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2", "iupacName": "2-CHLOROACETALDEHYDE", "pubchem": "33", "smiles": "C(C=O)Cl", "inchikey": "QSKPIOLLBIHNAC-UHFFFAOYSA-N", "comment": "VLAREM II bijlage 4.4.2", "seeAlso": "compound:33", "altLabel": "chlooraceetaldehyde", "inScheme": "conceptscheme:chemische_stof", "notation": "ClacAh", "prefLabel": "chlooraceetaldehyde" }, { "id": "concept:QSLMDECMDJKHMQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "10262-69-8", "formula": "C20H23N", "inchi": "InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3", "iupacName": "N-methyl-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine", "pubchem": "4011", "smiles": "CNCCCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24", "inchikey": "QSLMDECMDJKHMQ-UHFFFAOYSA-N", "seeAlso": "compound:4011", "inScheme": "conceptscheme:chemische_stof", "notation": "maptlne", "prefLabel": "maprotiline" }, { "id": "concept:QSNSCYSYFYORTR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "106-47-8", "formula": "C6H6ClN", "inchi": "InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2", "iupacName": "4-Chloroaniline", "pubchem": "7812", "smiles": "C1=CC(=CC=C1N)Cl", "inchikey": "QSNSCYSYFYORTR-UHFFFAOYSA-N", "seeAlso": "compound:7812", "altLabel": "4-chlooraniline", "closeMatch": [ "wise:CAS_106-47-8", "concept:QSNSCYSYFYORTR-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_106-47-8", "concept:QSNSCYSYFYORTR-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_106-47-8", "concept:QSNSCYSYFYORTR-UHFFFAOYSA-N" ], "notation": "4ClAn", "prefLabel": "p-chlooraniline", "semanticRelation": [ "wise:CAS_106-47-8", "concept:QSNSCYSYFYORTR-UHFFFAOYSA-N" ] }, { "id": "concept:QTBSBXVTEAMEQO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "157090-22-7", "207004-55-5", "64-19-7", "68475-71-8", "77671-22-8", "9035-69-2" ], "formula": "C2H4O2", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)", "iupacName": "acetic acid", "pubchem": "176", "smiles": "CC(=O)O", "inchikey": "QTBSBXVTEAMEQO-UHFFFAOYSA-N", "comment": "VLAREM II bijlage 4.4.2", "seeAlso": "compound:176", "altLabel": "azijnzuur", "inScheme": "conceptscheme:chemische_stof", "notation": "HAc", "prefLabel": "azijnzuur" }, { "id": "concept:QTDRLOKFLJJHTG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "60568-05-0", "formula": "C14H21NO3", "inchi": "InChI=1S/C14H21NO3/c1-10-9-13(11(2)18-10)14(16)15(17-3)12-7-5-4-6-8-12/h9,12H,4-8H2,1-3H3", "iupacName": "N-cyclohexyl-N-methoxy-2,5-dimethylfuran-3-carboxamide", "pubchem": "43359", "smiles": "CC1=CC(=C(O1)C)C(=O)N(C2CCCCC2)OC", "inchikey": "QTDRLOKFLJJHTG-UHFFFAOYSA-N", "seeAlso": "compound:43359", "inScheme": "conceptscheme:chemische_stof", "notation": "furmccx", "prefLabel": "furmecyclox" }, { "id": "concept:QTTRZHGPGKRAFB-PAIWTFDUSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "49697-38-3", "formula": "C24H34O3", "inchi": "InChI=1S/C24H34O3/c1-6-20(27)24(5)14(2)11-18-17-8-7-15-12-16(25)9-10-22(15,3)21(17)19(26)13-23(18,24)4/h9-10,12,14,17-19,21,26H,6-8,11,13H2,1-5H3/t14-,17?,18?,19+,21?,22+,23+,24-/m1/s1", "iupacName": "(10R,11S,13S,16R,17S)-11-hydroxy-10,13,16,17-tetramethyl-17-propanoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one", "pubchem": "39507", "smiles": "CCC(=O)C1(C(CC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)C)C", "inchikey": "QTTRZHGPGKRAFB-PAIWTFDUSA-N", "seeAlso": "compound:39507", "inScheme": "conceptscheme:chemische_stof", "notation": "rimoln", "prefLabel": "rimexolon" }, { "id": "concept:QTXHFDHVLBDJIO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2275-18-5", "formula": "C9H20NO3PS2", "inchi": "InChI=1S/C9H20NO3PS2/c1-5-12-14(15,13-6-2)16-7-9(11)10-8(3)4/h8H,5-7H2,1-4H3,(H,10,11)", "iupacName": "2-diethoxyphosphinothioylsulfanyl-N-propan-2-ylacetamide", "pubchem": "16774", "smiles": "CCOP(=S)(OCC)SCC(=O)NC(C)C", "inchikey": "QTXHFDHVLBDJIO-UHFFFAOYSA-N", "seeAlso": "compound:16774", "inScheme": "conceptscheme:chemische_stof", "notation": "protat", "prefLabel": "prothoaat" }, { "id": "concept:QTXVAVXCBMYBJW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "5543-56-6", "5543-57-7", "56573-89-8", "81-81-2" ], "formula": "C19H16O4", "inchi": "InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,22H,11H2,1H3", "iupacName": "2-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-4-one", "pubchem": "6691", "smiles": "CC(=O)CC(C1=CC=CC=C1)C2=C(OC3=CC=CC=C3C2=O)O", "inchikey": "QTXVAVXCBMYBJW-UHFFFAOYSA-N", "seeAlso": "compound:6691", "inScheme": "conceptscheme:chemische_stof", "notation": "warfrn", "prefLabel": "warfarin" }, { "id": "concept:QTYCMDBMOLSEAM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "125225-28-7", "formula": "C18H24ClN3O", "inchi": "InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3", "iupacName": "2-[(4-chlorophenyl)methyl]-5-propan-2-yl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol", "pubchem": "86211", "smiles": "CC(C)C1CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl", "inchikey": "QTYCMDBMOLSEAM-UHFFFAOYSA-N", "seeAlso": "compound:86211", "altLabel": "ipconazool", "inScheme": "conceptscheme:chemische_stof", "notation": "ipcnzl", "prefLabel": "ipconazole" }, { "id": "concept:QUIMTLZDMCNYGY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "611-06-3", "formula": "C6H3Cl2NO2", "inchi": "InChI=1S/C6H3Cl2NO2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H", "iupacName": "2,4-Dichloro-1-nitrobenzene", "pubchem": "11899", "smiles": "C1=CC(=C(C=C1Cl)Cl)[N+](=O)[O-]", "inchikey": "QUIMTLZDMCNYGY-UHFFFAOYSA-N", "seeAlso": "compound:11899", "closeMatch": [ "wise:CAS_611-06-3", "concept:QUIMTLZDMCNYGY-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_611-06-3", "concept:QUIMTLZDMCNYGY-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_611-06-3", "concept:QUIMTLZDMCNYGY-UHFFFAOYSA-N" ], "notation": "24DClNO2Ben", "prefLabel": "2,4-dichloornitrobenzeen", "semanticRelation": [ "wise:CAS_611-06-3", "concept:QUIMTLZDMCNYGY-UHFFFAOYSA-N" ] }, { "id": "concept:QUKOJKFJIHSBKV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "7154-79-2", "formula": "C9H20", "inchi": "InChI=1S/C9H20/c1-7-9(5,6)8(2,3)4/h7H2,1-6H3", "iupacName": "2,2,3,3-Tetramethylpentane", "pubchem": "92723", "smiles": "CCC(C)(C)C(C)(C)C", "inchikey": "QUKOJKFJIHSBKV-UHFFFAOYSA-N", "seeAlso": "compound:92723", "inScheme": "conceptscheme:chemische_stof", "notation": "2233T4C1yC5a", "prefLabel": "2,2,3,3-tetramethylpentaan" }, { "id": "concept:QUMDOMSJJIFTCA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "78-74-0", "formula": "C2H3Br3", "inchi": "InChI=1S/C2H3Br3/c3-1-2(4)5/h2H,1H2", "iupacName": "1,1,2-Tribromoethane", "pubchem": "66222", "smiles": "C(C(Br)Br)Br", "inchikey": "QUMDOMSJJIFTCA-UHFFFAOYSA-N", "seeAlso": "compound:66222", "inScheme": "conceptscheme:chemische_stof", "notation": "112TBrC2a", "prefLabel": "1,1,2-tribroomethaan" }, { "id": "concept:QUNWUDVFRNGTCO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "611-59-6", "formula": "C7H8N4O2", "inchi": "InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)", "iupacName": "1,7-dimethyl-3H-purine-2,6-dione", "pubchem": "4687", "smiles": "CN1C=NC2=C1C(=O)N(C(=O)N2)C", "inchikey": "QUNWUDVFRNGTCO-UHFFFAOYSA-N", "seeAlso": "compound:4687", "inScheme": "conceptscheme:chemische_stof", "notation": "17DC1yxtne", "prefLabel": "1,7-dimethylxanthine" }, { "id": "concept:QUSNBJAOOMFDIB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "43031-21-6", "75-04-7", "85404-16-6", "85404-22-4" ], "formula": "C2H7N", "inchi": "InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3", "iupacName": "Ethanamine", "pubchem": "6341", "smiles": "CCN", "inchikey": "QUSNBJAOOMFDIB-UHFFFAOYSA-N", "seeAlso": "compound:6341", "inScheme": "conceptscheme:chemische_stof", "notation": "C2yAe", "prefLabel": "ethylamine" }, { "id": "concept:QUWSDLYBOVGOCW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2227-13-6", "formula": "C12H6Cl4S", "inchi": "InChI=1S/C12H6Cl4S/c13-7-1-3-8(4-2-7)17-12-6-10(15)9(14)5-11(12)16/h1-6H", "iupacName": "1,2,4-trichloro-5-(4-chlorophenyl)sulfanylbenzene", "pubchem": "16685", "smiles": "C1=CC(=CC=C1SC2=CC(=C(C=C2Cl)Cl)Cl)Cl", "inchikey": "QUWSDLYBOVGOCW-UHFFFAOYSA-N", "seeAlso": "compound:16685", "inScheme": "conceptscheme:chemische_stof", "notation": "T4sl", "prefLabel": "tetrasul" }, { "id": "concept:QUYFPNWYGLFQQU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13151-35-4", "formula": "C11H24", "inchi": "InChI=1S/C11H24/c1-4-6-8-10-11(3)9-7-5-2/h11H,4-10H2,1-3H3", "iupacName": "5-Methyldecane", "pubchem": "93071", "smiles": "CCCCCC(C)CCCC", "inchikey": "QUYFPNWYGLFQQU-UHFFFAOYSA-N", "seeAlso": "compound:93071", "inScheme": "conceptscheme:chemische_stof", "notation": "5C1yC10a", "prefLabel": "5-methyldecaan" }, { "id": "concept:QVLAWKAXOMEXPM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "630-20-6", "formula": "C2H2Cl4", "inchi": "InChI=1S/C2H2Cl4/c3-1-2(4,5)6/h1H2", "iupacName": "1,1,1,2-TETRACHLOROETHANE", "pubchem": "12418", "smiles": "C(C(Cl)(Cl)Cl)Cl", "inchikey": "QVLAWKAXOMEXPM-UHFFFAOYSA-N", "seeAlso": "compound:12418", "closeMatch": [ "wise:CAS_630-20-6", "concept:QVLAWKAXOMEXPM-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_630-20-6", "concept:QVLAWKAXOMEXPM-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_630-20-6", "concept:QVLAWKAXOMEXPM-UHFFFAOYSA-N" ], "notation": "1112T4ClC2a", "prefLabel": "1,1,1,2-tetrachloorethaan", "semanticRelation": [ "wise:CAS_630-20-6", "concept:QVLAWKAXOMEXPM-UHFFFAOYSA-N" ] }, { "id": "concept:QVYRGXJJSLMXQH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "83-98-7", "formula": "C18H23NO", "inchi": "InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3", "iupacName": "N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine", "pubchem": "4601", "smiles": "CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C", "inchikey": "QVYRGXJJSLMXQH-UHFFFAOYSA-N", "seeAlso": "compound:4601", "inScheme": "conceptscheme:chemische_stof", "notation": "orfadne", "prefLabel": "orfenadrine" }, { "id": "concept:QWBBPBRQALCEIZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "526-75-0", "formula": "C8H10O", "inchi": "InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3", "iupacName": "2,3-Dimethylphenol", "pubchem": "10687", "smiles": "CC1=C(C(=CC=C1)O)C", "inchikey": "QWBBPBRQALCEIZ-UHFFFAOYSA-N", "seeAlso": "compound:10687", "closeMatch": [ "wise:CAS_526-75-0", "concept:QWBBPBRQALCEIZ-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_526-75-0", "concept:QWBBPBRQALCEIZ-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_526-75-0", "concept:QWBBPBRQALCEIZ-UHFFFAOYSA-N" ], "notation": "23DC1yFol", "prefLabel": "2,3-dimethylfenol", "semanticRelation": [ "wise:CAS_526-75-0", "concept:QWBBPBRQALCEIZ-UHFFFAOYSA-N" ] }, { "id": "concept:QWDBCIAVABMJPP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "605-45-8", "formula": "C14H18O4", "inchi": "InChI=1S/C14H18O4/c1-9(2)17-13(15)11-7-5-6-8-12(11)14(16)18-10(3)4/h5-10H,1-4H3", "iupacName": "dipropan-2-yl benzene-1,2-dicarboxylate", "pubchem": "11799", "smiles": "CC(C)OC(=O)C1=CC=CC=C1C(=O)OC(C)C", "inchikey": "QWDBCIAVABMJPP-UHFFFAOYSA-N", "seeAlso": "compound:11799", "altLabel": "diisopropylftalaat", "inScheme": "conceptscheme:chemische_stof", "notation": "DiC3yFt", "prefLabel": "di-isopropylftalaat" }, { "id": "concept:QWDQYHPOSSHSAW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "112-96-9", "156520-08-0" ], "formula": "C19H37NO", "inchi": "InChI=1S/C19H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21/h2-18H2,1H3", "iupacName": "1-Isocyanatooctadecane", "pubchem": "66988", "smiles": "CCCCCCCCCCCCCCCCCCN=C=O", "inchikey": "QWDQYHPOSSHSAW-UHFFFAOYSA-N", "seeAlso": "compound:66988", "inScheme": "conceptscheme:chemische_stof", "notation": "1iCNC18a", "prefLabel": "1-isocyanaat-octadecaan" }, { "id": "concept:QWPPOHNGKGFGJK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "14333-29-0", "26190-92-1", "7790-92-3" ], "formula": "ClHO", "inchi": "InChI=1S/ClHO/c1-2/h2H", "iupacName": "HYPOCHLOROUS ACID", "pubchem": "24341", "smiles": "OCl", "inchikey": "QWPPOHNGKGFGJK-UHFFFAOYSA-N", "seeAlso": "compound:24341", "inScheme": "conceptscheme:chemische_stof", "notation": "HOCl", "prefLabel": "hypochloorzuur" }, { "id": "concept:QWTDNUCVQCZILF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "68513-65-5", "68923-44-4", "70024-92-9", "78-78-4", "92046-46-3" ], "formula": "C5H12", "inchi": "InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3", "iupacName": "2-Methylbutane", "pubchem": "6556", "smiles": "CCC(C)C", "inchikey": "QWTDNUCVQCZILF-UHFFFAOYSA-N", "seeAlso": "compound:6556", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1yC4a", "prefLabel": "2-methylbutaan" }, { "id": "concept:QWVGKYWNOKOFNN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "95-48-7", "formula": "C7H8O", "inchi": "InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3", "iupacName": "2-Methylphenol", "pubchem": "335", "smiles": "CC1=CC=CC=C1O", "inchikey": "QWVGKYWNOKOFNN-UHFFFAOYSA-N", "seeAlso": "compound:335", "altLabel": [ "2-methylfenol (o-cresol)", "2-methylfenol" ], "closeMatch": [ "wise:CAS_95-48-7", "concept:QWVGKYWNOKOFNN-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_95-48-7", "concept:QWVGKYWNOKOFNN-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_95-48-7", "concept:QWVGKYWNOKOFNN-UHFFFAOYSA-N" ], "notation": "ocresl", "prefLabel": "o-cresol", "semanticRelation": [ "wise:CAS_95-48-7", "concept:QWVGKYWNOKOFNN-UHFFFAOYSA-N" ] }, { "id": "concept:QXAITBQSYVNQDR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "33089-61-1", "formula": "C19H23N3", "inchi": "InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3", "iupacName": "N'-(2,4-dimethylphenyl)-N-[(2,4-dimethylphenyl)iminomethyl]-N-methylmethanimidamide", "pubchem": "36324", "smiles": "CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C", "inchikey": "QXAITBQSYVNQDR-UHFFFAOYSA-N", "seeAlso": "compound:36324", "inScheme": "conceptscheme:chemische_stof", "notation": "amtz", "prefLabel": "amitraz" }, { "id": "concept:QXFUBAAEKCHBQY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15090-23-0", "formula": "C4H9O4P", "inchi": "InChI=1S/C4H9O4P/c1-9(7,8)3-2-4(5)6/h2-3H2,1H3,(H,5,6)(H,7,8)", "iupacName": "3-(hydroxy-methylphosphoryl)propanoic acid", "pubchem": "84788", "smiles": "CP(=O)(CCC(=O)O)O", "inchikey": "QXFUBAAEKCHBQY-UHFFFAOYSA-N", "seeAlso": "compound:84788", "inScheme": "conceptscheme:chemische_stof", "notation": "3C1yPppozr", "prefLabel": "3-(hydroxymethylfosfinoyl)propionzuur" }, { "id": "concept:QXISTPDUYKNPLU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "553-94-6", "formula": "C8H9Br", "inchi": "InChI=1S/C8H9Br/c1-6-3-4-7(2)8(9)5-6/h3-5H,1-2H3", "iupacName": "2-Bromo-1,4-dimethylbenzene", "pubchem": "11121", "smiles": "CC1=CC(=C(C=C1)C)Br", "inchikey": "QXISTPDUYKNPLU-UHFFFAOYSA-N", "seeAlso": "compound:11121", "inScheme": "conceptscheme:chemische_stof", "notation": "2Br14DC1yBen", "prefLabel": "2-broom-1,4-dimethylbenzeen" }, { "id": "concept:QXJKBPAVAHBARF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "32809-16-8", "60120-20-9", "68444-90-6" ], "formula": "C13H11Cl2NO2", "inchi": "InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3", "iupacName": "3-(3,5-Dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione", "pubchem": "36242", "smiles": "CC12CC1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C", "inchikey": "QXJKBPAVAHBARF-UHFFFAOYSA-N", "seeAlso": "compound:36242", "inScheme": "conceptscheme:chemische_stof", "notation": "procmdn", "prefLabel": "procymidon" }, { "id": "concept:QXKPLNCZSFACPU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "93-37-8", "formula": "C11H11N", "inchi": "InChI=1S/C11H11N/c1-8-3-5-10-6-4-9(2)12-11(10)7-8/h3-7H,1-2H3", "iupacName": "2,7-Dimethylquinoline", "pubchem": "7138", "smiles": "CC1=CC2=C(C=C1)C=CC(=N2)C", "inchikey": "QXKPLNCZSFACPU-UHFFFAOYSA-N", "seeAlso": "compound:7138", "inScheme": "conceptscheme:chemische_stof", "notation": "27DC1yqnlne", "prefLabel": "2,7-dimethylquinoline" }, { "id": "concept:QYEGXUUXWMKHHS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "26444-37-1", "32241-08-0", "58863-15-3" ], "formula": "C10HCl7", "inchi": "InChI=1S/C10HCl7/c11-2-1-3(12)6(13)5-4(2)7(14)9(16)10(17)8(5)15/h1H", "iupacName": "1,2,3,4,5,6,8-Heptachloronaphthalene", "pubchem": "36093", "smiles": "C1=C(C2=C(C(=C1Cl)Cl)C(=C(C(=C2Cl)Cl)Cl)Cl)Cl", "inchikey": "QYEGXUUXWMKHHS-UHFFFAOYSA-N", "seeAlso": "compound:36093", "inScheme": "conceptscheme:chemische_stof", "notation": "HpClNaf", "prefLabel": "heptachloornaftaleen" }, { "id": "concept:QYHFIVBSNOWOCQ-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14124-68-6", "formula": "O4Se-2", "inchi": "InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/p-2", "iupacName": "selenate", "pubchem": "26473", "smiles": "[O-][Se](=O)(=O)[O-]", "inchikey": "QYHFIVBSNOWOCQ-UHFFFAOYSA-L", "seeAlso": "compound:26473", "inScheme": "conceptscheme:chemische_stof", "notation": "SeO4", "prefLabel": "selenaat" }, { "id": "concept:QYIXCDOBOSTCEI-NWKZBHTNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "360-68-9", "formula": "C27H48O", "inchi": "InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1", "iupacName": "(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol", "pubchem": "221122", "smiles": "CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C", "inchikey": "QYIXCDOBOSTCEI-NWKZBHTNSA-N", "seeAlso": "compound:221122", "inScheme": "conceptscheme:chemische_stof", "notation": "5acholet3bol", "prefLabel": "5-beta-cholestan-3-beta-ol" }, { "id": "concept:QYIXCDOBOSTCEI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "136173-96-1", "17608-41-2", "80-97-7" ], "formula": "C27H48O", "inchi": "InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3", "iupacName": "10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol", "pubchem": "3240", "smiles": "CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C", "inchikey": "QYIXCDOBOSTCEI-UHFFFAOYSA-N", "seeAlso": "compound:3240", "inScheme": "conceptscheme:chemische_stof", "notation": "DHcEsrol", "prefLabel": "dihydrocholesterol" }, { "id": "concept:QYIYFLOTGYLRGG-GPCCPHFNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "53994-73-3", "formula": "C15H14ClN3O4S", "inchi": "InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1", "iupacName": "(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid", "pubchem": "51039", "smiles": "C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)Cl", "inchikey": "QYIYFLOTGYLRGG-GPCCPHFNSA-N", "seeAlso": "compound:51039", "inScheme": "conceptscheme:chemische_stof", "notation": "cefcr", "prefLabel": "cefaclor" }, { "id": "concept:QYMMJNLHFKGANY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "41198-08-7", "61230-42-0", "61287-51-2", "81116-98-5", "81123-19-5" ], "formula": "C11H15BrClO3PS", "inchi": "InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3", "iupacName": "4-bromo-2-chloro-1-(ethoxy-propylsulfanylphosphoryl)oxybenzene", "pubchem": "38779", "smiles": "CCCSP(=O)(OCC)OC1=C(C=C(C=C1)Br)Cl", "inchikey": "QYMMJNLHFKGANY-UHFFFAOYSA-N", "seeAlso": "compound:38779", "inScheme": "conceptscheme:chemische_stof", "notation": "profnfs", "prefLabel": "profenofos" }, { "id": "concept:QYPNKSZPJQQLRK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "112410-23-8", "142583-69-5" ], "formula": "C22H28N2O2", "inchi": "InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)", "iupacName": "N-tert-Butyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide", "pubchem": "91773", "smiles": "CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C", "inchikey": "QYPNKSZPJQQLRK-UHFFFAOYSA-N", "seeAlso": "compound:91773", "inScheme": "conceptscheme:chemische_stof", "notation": "tebfnzde", "prefLabel": "tebufenozide" }, { "id": "concept:QYPPRTNMGCREIM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "124-58-3", "35745-11-0", "4950-59-8" ], "formula": "CH5AsO3", "inchi": "InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)", "iupacName": "Methylarsonic acid", "pubchem": "8948", "smiles": "C[As](=O)(O)O", "inchikey": "QYPPRTNMGCREIM-UHFFFAOYSA-N", "seeAlso": "compound:8948", "altLabel": "monomethyl arseenzuur", "inScheme": "conceptscheme:chemische_stof", "notation": "MC1yAszr", "prefLabel": "monomethylarseenzuur" }, { "id": "concept:QYSGYZVSCZSLHT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "76-19-7", "formula": "C3F8", "inchi": "InChI=1S/C3F8/c4-1(5,2(6,7)8)3(9,10)11", "iupacName": "1,1,1,2,2,3,3,3-octafluoropropane", "pubchem": "6432", "smiles": "C(C(F)(F)F)(C(F)(F)F)(F)F", "inchikey": "QYSGYZVSCZSLHT-UHFFFAOYSA-N", "seeAlso": "compound:6432", "altLabel": "perfluorpropaan", "definition": "Octafluorpropaan is propaan waarin alle waterstofatomen zijn vervangen door fluorverbindingen. Het is een fluorkoolstof en een fluoralkaan. Het is afgeleid van een hydride van een propaan.", "inScheme": "conceptscheme:chemische_stof", "notation": "C3F8", "note": "Octafluorpropaan is propaan waarin alle waterstofatomen zijn vervangen door fluorverbindingen. Het is een fluorkoolstof en een fluoralkaan. Het is afgeleid van een hydride van een propaan.", "prefLabel": "octafluorpropaan" }, { "id": "concept:QYSXYAURTRCDJU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "25265-71-8", "formula": "C6H14O3", "inchi": "InChI=1S/C6H14O3/c1-3-5(7)9-6(8)4-2/h5-8H,3-4H2,1-2H3", "iupacName": "1-(1-hydroxypropoxy)propan-1-ol", "pubchem": "6537503", "smiles": "CCC(O)OC(CC)O", "inchikey": "QYSXYAURTRCDJU-UHFFFAOYSA-N", "seeAlso": "compound:6537503", "inScheme": "conceptscheme:chemische_stof", "notation": "DC3eygcl", "prefLabel": "dipropyleenglycol" }, { "id": "concept:QZCLKYGREBVARF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "37070-91-0", "77-90-7" ], "formula": "C20H34O8", "inchi": "InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3", "iupacName": "1,2,3-tributyl 2-acetyloxypropane-1,2,3-tricarboxylate", "pubchem": "6505", "smiles": "CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C", "inchikey": "QZCLKYGREBVARF-UHFFFAOYSA-N", "seeAlso": "compound:6505", "inScheme": "conceptscheme:chemische_stof", "notation": "TC4yactcitt", "prefLabel": "tributylacetylcitraat" }, { "id": "concept:QZHDEAJFRJCDMF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "355-46-4", "formula": "C6HF13O3S", "inchi": "InChI=1S/C6HF13O3S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H,20,21,22)", "iupacName": "1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexane-1-sulfonic acid", "pubchem": "67734", "smiles": "C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F", "inchikey": "QZHDEAJFRJCDMF-UHFFFAOYSA-N", "seeAlso": "compound:67734", "altLabel": [ "perfluor-n-hexaansulfonzuur (pfhxs)", "perfluor-n-hexaansulfonzuur", "perfluorhexaansulfonzuur" ], "inScheme": "conceptscheme:chemische_stof", "notation": [ "L_PFHxS", "PFHxS" ], "prefLabel": "perfluorhexaansulfonzuur (pfhxs)" }, { "id": "concept:QZSFJRIWRPJUOH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1928-43-4", "25168-26-7" ], "formula": "C16H22Cl2O3", "inchi": "InChI=1S/C16H22Cl2O3/c1-3-5-6-12(4-2)10-21-16(19)11-20-15-8-7-13(17)9-14(15)18/h7-9,12H,3-6,10-11H2,1-2H3", "iupacName": "2-ethylhexyl 2-(2,4-dichlorophenoxy)acetate", "pubchem": "61286", "smiles": "CCCCC(CC)COC(=O)COC1=C(C=C(C=C1)Cl)Cl", "inchikey": "QZSFJRIWRPJUOH-UHFFFAOYSA-N", "seeAlso": "compound:61286", "altLabel": "2,4-d 2-ethylhexylester", "inScheme": "conceptscheme:chemische_stof", "notation": "24D2C2yC6yEs", "prefLabel": "2,4-D 2-ethylhexylester" }, { "id": "concept:QZYHIOPPLUPUJF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "99-08-1", "formula": "C7H7NO2", "inchi": "InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3", "iupacName": "1-Methyl-3-nitrobenzene", "pubchem": "7422", "smiles": "CC1=CC(=CC=C1)[N+](=O)[O-]", "inchikey": "QZYHIOPPLUPUJF-UHFFFAOYSA-N", "seeAlso": "compound:7422", "inScheme": "conceptscheme:chemische_stof", "notation": "3NO2Tol", "prefLabel": "3-nitrotolueen" }, { "id": "concept:QZYNWJQFTJXIRN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "634-90-2", "63697-21-2" ], "formula": "C6H2Cl4", "inchi": "InChI=1S/C6H2Cl4/c7-3-1-4(8)6(10)5(9)2-3/h1-2H", "iupacName": "1,2,3,5-Tetrachlorobenzene", "pubchem": "12468", "smiles": "C1=C(C=C(C(=C1Cl)Cl)Cl)Cl", "inchikey": "QZYNWJQFTJXIRN-UHFFFAOYSA-N", "seeAlso": "compound:12468", "inScheme": "conceptscheme:chemische_stof", "notation": "1235T4ClBen", "prefLabel": "1,2,3,5-tetrachloorbenzeen" }, { "id": "concept:QZZGJDVWLFXDLK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "557-59-5", "formula": "C24H48O2", "inchi": "InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)", "iupacName": "Tetracosanoic acid", "pubchem": "11197", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC(=O)O", "inchikey": "QZZGJDVWLFXDLK-UHFFFAOYSA-N", "seeAlso": "compound:11197", "inScheme": "conceptscheme:chemische_stof", "notation": "C24azr", "prefLabel": "tetracosaanzuur" }, { "id": "concept:RAGOYPUPXAKGKH-XAKZXMRKSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "171228-49-2", "formula": "C37H42F2N8O4", "inchi": "InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1", "iupacName": "4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one", "pubchem": "468595", "smiles": "CCC(C(C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5CC(OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F", "inchikey": "RAGOYPUPXAKGKH-XAKZXMRKSA-N", "seeAlso": "compound:468595", "inScheme": "conceptscheme:chemische_stof", "notation": "poscnzl", "prefLabel": "posaconazol" }, { "id": "concept:RAHZWNYVWXNFOC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12396-99-5", "12624-32-7", "7446-09-5", "8014-94-6", "83008-56-4", "89125-89-3" ], "formula": "O2S", "inchi": "InChI=1S/O2S/c1-3-2", "iupacName": "Sulfur dioxide", "pubchem": "1119", "smiles": "O=S=O", "inchikey": "RAHZWNYVWXNFOC-UHFFFAOYSA-N", "seeAlso": "compound:1119", "inScheme": "conceptscheme:chemische_stof", "notation": "SO2", "prefLabel": "zwaveldioxide" }, { "id": "concept:RANCECPPZPIPNO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "583-78-8", "formula": "C6H4Cl2O", "inchi": "InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H", "iupacName": "2,5-dichlorophenol", "pubchem": "66", "smiles": "C1=CC(=C(C=C1Cl)O)Cl", "inchikey": "RANCECPPZPIPNO-UHFFFAOYSA-N", "seeAlso": "compound:66", "inScheme": "conceptscheme:chemische_stof", "notation": "25DClFol", "prefLabel": "2,5-dichloorfenol" }, { "id": "concept:RAOIDOHSFRTOEL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "110-01-0", "formula": "C4H8S", "inchi": "InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2", "iupacName": "Thiolane", "pubchem": "1127", "smiles": "C1CCSC1", "inchikey": "RAOIDOHSFRTOEL-UHFFFAOYSA-N", "seeAlso": "compound:1127", "inScheme": "conceptscheme:chemische_stof", "notation": "T4Htofn", "prefLabel": "tetrahydrothiofeen" }, { "id": "concept:RAPBNVDSDCTNRC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "510-15-6", "formula": "C16H14Cl2O3", "inchi": "InChI=1S/C16H14Cl2O3/c1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,20H,2H2,1H3", "iupacName": "ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate", "pubchem": "10522", "smiles": "CCOC(=O)C(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O", "inchikey": "RAPBNVDSDCTNRC-UHFFFAOYSA-N", "seeAlso": "compound:10522", "inScheme": "conceptscheme:chemische_stof", "notation": "C2y44DClbzlt", "prefLabel": "ethyl-4,4'-dichloorbenzilaat" }, { "id": "concept:RAPZEAPATHNIPO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "106266-06-2", "formula": "C23H27FN4O2", "inchi": "InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3", "iupacName": "3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[2,1-b]pyrimidin-4-one", "pubchem": "5073", "smiles": "CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F", "inchikey": "RAPZEAPATHNIPO-UHFFFAOYSA-N", "seeAlso": "compound:5073", "inScheme": "conceptscheme:chemische_stof", "notation": "risprdne", "prefLabel": "risperidone" }, { "id": "concept:RBACIKXCRWGCBB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "106-88-7", "1331-08-4", "26140-56-7", "26249-20-7", "28347-41-3", "38721-59-4", "55555-96-9", "59915-64-9" ], "formula": "C4H8O", "inchi": "InChI=1S/C4H8O/c1-2-4-3-5-4/h4H,2-3H2,1H3", "iupacName": "2-Ethyloxirane", "pubchem": "7834", "smiles": "CCC1CO1", "inchikey": "RBACIKXCRWGCBB-UHFFFAOYSA-N", "seeAlso": "compound:7834", "inScheme": "conceptscheme:chemische_stof", "notation": "12C4yeO", "prefLabel": "1,2-butyleenoxide" }, { "id": "concept:RBNIGDFIUWJJEV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "52756-25-9", "formula": "C17H15ClFNO3", "inchi": "InChI=1S/C17H15ClFNO3/c1-11(17(22)23-2)20(13-8-9-15(19)14(18)10-13)16(21)12-6-4-3-5-7-12/h3-11H,1-2H3", "iupacName": "methyl 2-[benzoyl-(3-chloro-4-fluorophenyl)amino]propanoate", "pubchem": "40521", "smiles": "CC(C(=O)OC)N(C1=CC(=C(C=C1)F)Cl)C(=O)C2=CC=CC=C2", "inchikey": "RBNIGDFIUWJJEV-UHFFFAOYSA-N", "seeAlso": "compound:40521", "inScheme": "conceptscheme:chemische_stof", "notation": "C1yfpp", "prefLabel": "methylflamprop" }, { "id": "concept:RBSXHDIPCIWOMG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "141776-32-1", "formula": "C16H18N6O7S2", "inchi": "InChI=1S/C16H18N6O7S2/c1-4-30(24,25)13-14(22-8-6-5-7-10(22)17-13)31(26,27)21-16(23)20-15-18-11(28-2)9-12(19-15)29-3/h5-9H,4H2,1-3H3,(H2,18,19,20,21,23)", "iupacName": "3-(4,6-dimethoxypyrimidin-2-yl)-1-(2-ethylsulfonylimidazo[3,2-a]pyridin-3-yl)sulfonylurea", "pubchem": "86426", "smiles": "CCS(=O)(=O)C1=C(N2C=CC=CC2=N1)S(=O)(=O)NC(=O)NC3=NC(=CC(=N3)OC)OC", "inchikey": "RBSXHDIPCIWOMG-UHFFFAOYSA-N", "seeAlso": "compound:86426", "inScheme": "conceptscheme:chemische_stof", "notation": "sulfsfrn", "prefLabel": "sulfosulfuron" }, { "id": "concept:RBTARNINKXHZNM-UHFFFAOYSA-K", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12040-57-2", "12178-83-5", "130622-20-7", "7705-08-0" ], "formula": "Cl3Fe", "inchi": "InChI=1S/3ClH.Fe/h3*1H;/q;;;+3/p-3", "iupacName": "['trichloroiron', 'iron(+3) cation trichloride']", "pubchem": "24380", "smiles": "Cl[Fe](Cl)Cl", "inchikey": "RBTARNINKXHZNM-UHFFFAOYSA-K", "seeAlso": "compound:24380", "altLabel": "ijzer(iii)chloride", "inScheme": "conceptscheme:chemische_stof", "notation": "FeCl3", "prefLabel": "ijzer(III)chloride" }, { "id": "concept:RCFAHSGZAAFQJH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "25640-70-4", "2769-94-0" ], "formula": "C22H22O", "inchi": "InChI=1S/C22H22O/c1-16(18-9-5-3-6-10-18)20-13-14-22(23)21(15-20)17(2)19-11-7-4-8-12-19/h3-17,23H,1-2H3", "iupacName": "2,4-Bis(1-phenylethyl)phenol", "pubchem": "102877", "smiles": "CC(C1=CC=CC=C1)C2=CC(=C(C=C2)O)C(C)C3=CC=CC=C3", "inchikey": "RCFAHSGZAAFQJH-UHFFFAOYSA-N", "seeAlso": "compound:102877", "inScheme": "conceptscheme:chemische_stof", "notation": "24bis1FyC2yF", "prefLabel": "2,4-bis(1-fenylethyl)fenol" }, { "id": "concept:RCINICONZNJXQF-VAZQATRQSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "33069-62-4", "formula": "C47H51NO14", "inchi": "InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1", "iupacName": "[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate", "pubchem": "441276", "smiles": "CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C", "inchikey": "RCINICONZNJXQF-VAZQATRQSA-N", "seeAlso": "compound:441276", "inScheme": "conceptscheme:chemische_stof", "notation": "pactxl", "prefLabel": "paclitaxel" }, { "id": "concept:RCRHKXGEYNVPDK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2588-05-8", "formula": "C7H17O4PS2", "inchi": "InChI=1S/C7H17O4PS2/c1-4-10-12(8,11-5-2)13-7-14(9)6-3/h4-7H2,1-3H3", "iupacName": "1-(ethoxy-(ethylsulfinylmethylsulfanyl)phosphoryl)oxyethane", "pubchem": "17426", "smiles": "CCOP(=O)(OCC)SCS(=O)CC", "inchikey": "RCRHKXGEYNVPDK-UHFFFAOYSA-N", "seeAlso": "compound:17426", "inScheme": "conceptscheme:chemische_stof", "notation": "forOonSO", "prefLabel": "foraat-oxon-sulfoxide" }, { "id": "concept:RCTCYOQIGNPQJH-WEVVVXLNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "34681-24-8", "formula": "C7H14N2O3S", "inchi": "InChI=1S/C7H14N2O3S/c1-5(6(2)13(4)11)9-12-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5+", "iupacName": "(3-methylsulfinylbutan-2-ylideneamino) N-methylcarbamate", "pubchem": "9576739", "smiles": "CC(C(=NOC(=O)NC)C)S(=O)C", "inchikey": "RCTCYOQIGNPQJH-WEVVVXLNSA-N", "seeAlso": "compound:9576739", "inScheme": "conceptscheme:chemische_stof", "notation": "butcbOxmSO", "prefLabel": "butocarboximsulfoxide" }, { "id": "concept:RDBIYWSVMRVKSG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "644-64-4", "formula": "C10H16N4O3", "inchi": "InChI=1S/C10H16N4O3/c1-7-6-8(17-10(16)13(4)5)11-14(7)9(15)12(2)3/h6H,1-5H3", "iupacName": "[1-(dimethylcarbamoyl)-5-methylpyrazol-3-yl] N,N-dimethylcarbamate", "pubchem": "12572", "smiles": "CC1=CC(=NN1C(=O)N(C)C)OC(=O)N(C)C", "inchikey": "RDBIYWSVMRVKSG-UHFFFAOYSA-N", "seeAlso": "compound:12572", "inScheme": "conceptscheme:chemische_stof", "notation": "dimtln", "prefLabel": "dimetilan" }, { "id": "concept:RDECBWLKMPEKPM-PSCJHHPTSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "131929-63-0", "formula": "C42H67NO10", "inchi": "InChI=1S/C42H67NO10/c1-11-26-13-12-14-35(53-37-16-15-34(43(6)7)24(4)49-37)23(3)38(45)33-20-31-29(32(33)21-36(44)51-26)17-22(2)28-18-27(19-30(28)31)52-42-41(48-10)40(47-9)39(46-8)25(5)50-42/h17,20,23-32,34-35,37,39-42H,11-16,18-19,21H2,1-10H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1", "iupacName": "(1S,2S,5R,7S,9S,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-4,14-dimethyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione", "pubchem": "183094", "smiles": "CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C(=CC3C2CC(=O)O1)C)OC5C(C(C(C(O5)C)OC)OC)OC)C)OC6CCC(C(O6)C)N(C)C", "inchikey": "RDECBWLKMPEKPM-PSCJHHPTSA-N", "seeAlso": "compound:183094", "altLabel": "spinosynD", "inScheme": "conceptscheme:chemische_stof", "notation": "spinsnD", "prefLabel": "spinosynd" }, { "id": "concept:RDJGLLICXDHJDY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "29679-58-1", "31879-05-7" ], "formula": "C15H14O3", "inchi": "InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)", "iupacName": "2-[3-(phenoxy)phenyl]propanoic acid", "pubchem": "3342", "smiles": "CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O", "inchikey": "RDJGLLICXDHJDY-UHFFFAOYSA-N", "seeAlso": "compound:3342", "inScheme": "conceptscheme:chemische_stof", "notation": "fenpfn", "prefLabel": "fenoprofen" }, { "id": "concept:RDJTWDKSYLLHRW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2813-95-8", "formula": "C12H14N2O6", "inchi": "InChI=1S/C12H14N2O6/c1-4-7(2)10-5-9(13(16)17)6-11(14(18)19)12(10)20-8(3)15/h5-7H,4H2,1-3H3", "iupacName": "(2-butan-2-yl-4,6-dinitrophenyl) acetate", "pubchem": "17776", "smiles": "CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C", "inchikey": "RDJTWDKSYLLHRW-UHFFFAOYSA-N", "seeAlso": "compound:17776", "inScheme": "conceptscheme:chemische_stof", "notation": "Dnsactt", "prefLabel": "dinoseb-acetaat" }, { "id": "concept:RDOXTESZEPMUJZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "100-66-3", "formula": "C7H8O", "inchi": "InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3", "iupacName": "Methoxybenzene", "pubchem": "7519", "smiles": "COC1=CC=CC=C1", "inchikey": "RDOXTESZEPMUJZ-UHFFFAOYSA-N", "seeAlso": "compound:7519", "inScheme": "conceptscheme:chemische_stof", "notation": "ansl", "prefLabel": "anisool" }, { "id": "concept:RDQSIADLBQFVMY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "719-22-2", "formula": "C14H20O2", "inchi": "InChI=1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3", "iupacName": "2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione", "pubchem": "12867", "smiles": "CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C", "inchikey": "RDQSIADLBQFVMY-UHFFFAOYSA-N", "seeAlso": "compound:12867", "inScheme": "conceptscheme:chemische_stof", "notation": "26DttC4y14be", "prefLabel": "2,6-di-tert-butyl-1,4-benzochinon" }, { "id": "concept:RDYMFSUJUZBWLH-GDSHQCHSSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12640-58-3", "19595-59-6", "29106-31-8", "33213-66-0", "959-98-8" ], "formula": "C9H6Cl6O3S", "inchi": "InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7-,8?,19?/m1/s1", "iupacName": "(2R,8S,9R)-1,9,10,11,12,12-hexachloro-4,6-dioxa-5lambda4-thiatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide", "pubchem": "6433227", "smiles": "C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "RDYMFSUJUZBWLH-GDSHQCHSSA-N", "seeAlso": "compound:6433227", "closeMatch": [ "wise:CAS_959-98-8", "concept:RDYMFSUJUZBWLH-GDSHQCHSSA-N" ], "exactMatch": [ "wise:CAS_959-98-8", "concept:RDYMFSUJUZBWLH-GDSHQCHSSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_959-98-8", "concept:RDYMFSUJUZBWLH-GDSHQCHSSA-N" ], "notation": "aedsfn", "prefLabel": "alfa-endosulfan", "semanticRelation": [ "wise:CAS_959-98-8", "concept:RDYMFSUJUZBWLH-GDSHQCHSSA-N" ] }, { "id": "concept:RDYMFSUJUZBWLH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "115-29-7", "6994-04-3", "8003-45-0" ], "formula": "C9H6Cl6O3S", "inchi": "InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2", "iupacName": "1,9,10,11,12,12-hexachloro-4,6-dioxa-5lambda4-thiatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide", "pubchem": "3224", "smiles": "C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "RDYMFSUJUZBWLH-UHFFFAOYSA-N", "seeAlso": "compound:3224", "altLabel": [ "?-endosulfan", "endosulfan (som alfa- en beta-isomeer)" ], "closeMatch": [ "wise:CAS_115-29-7", "concept:RDYMFSUJUZBWLH-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_115-29-7", "concept:RDYMFSUJUZBWLH-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_115-29-7", "concept:RDYMFSUJUZBWLH-UHFFFAOYSA-N" ], "notation": "endsfn", "prefLabel": "alfa+beta endosulfan", "semanticRelation": [ "wise:CAS_115-29-7", "concept:RDYMFSUJUZBWLH-UHFFFAOYSA-N" ] }, { "id": "concept:RDYMFSUJUZBWLH-VQDHCCOSSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12640-59-4", "19670-15-6", "33213-65-9", "891-86-1" ], "formula": "C9H6Cl6O3S", "inchi": "InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7-,8?,19?/m0/s1", "iupacName": "(1S,2R,8S)-1,9,10,11,12,12-hexachloro-4,6-dioxa-5lambda4-thiatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide", "pubchem": "6434141", "smiles": "C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "RDYMFSUJUZBWLH-VQDHCCOSSA-N", "seeAlso": "compound:6434141", "closeMatch": [ "wise:CAS_33213-65-9", "concept:RDYMFSUJUZBWLH-VQDHCCOSSA-N" ], "exactMatch": [ "wise:CAS_33213-65-9", "concept:RDYMFSUJUZBWLH-VQDHCCOSSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_33213-65-9", "concept:RDYMFSUJUZBWLH-VQDHCCOSSA-N" ], "notation": "bedsfn", "prefLabel": "beta-endosulfan", "semanticRelation": [ "wise:CAS_33213-65-9", "concept:RDYMFSUJUZBWLH-VQDHCCOSSA-N" ] }, { "id": "concept:RECCURWJDVZHIH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "140-38-5", "1967-26-6" ], "formula": "C7H7ClN2O", "inchi": "InChI=1S/C7H7ClN2O/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)", "iupacName": "(4-CHLOROPHENYL)UREA", "pubchem": "8796", "smiles": "C1=CC(=CC=C1NC(=O)N)Cl", "inchikey": "RECCURWJDVZHIH-UHFFFAOYSA-N", "seeAlso": "compound:8796", "inScheme": "conceptscheme:chemische_stof", "notation": "14ClFyurum", "prefLabel": "1-(4-chloorfenyl)ureum" }, { "id": "concept:RECUKUPTGUEGMW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "499-75-2", "formula": "C10H14O", "inchi": "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3", "iupacName": "2-methyl-5-propan-2-ylphenol", "pubchem": "10364", "smiles": "CC1=C(C=C(C=C1)C(C)C)O", "inchikey": "RECUKUPTGUEGMW-UHFFFAOYSA-N", "seeAlso": "compound:10364", "inScheme": "conceptscheme:chemische_stof", "notation": "5iC3y2C1yFol", "prefLabel": "5-isopropyl-2-methylfenol" }, { "id": "concept:REDXJYDRNCIFBQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "22537-23-1", "formula": "Al+3", "inchi": "InChI=1S/Al/q+3", "iupacName": "aluminum(+3) cation", "pubchem": "104727", "smiles": "[Al+3]", "inchikey": "REDXJYDRNCIFBQ-UHFFFAOYSA-N", "seeAlso": "compound:104727", "inScheme": "conceptscheme:chemische_stof", "notation": "AlIII", "prefLabel": "aluminium (driewaardig)" }, { "id": "concept:REEQLXCGVXDJSQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "55335-06-3", "69653-72-1" ], "formula": "C7H4Cl3NO3", "inchi": "InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)", "iupacName": "2-(3,5,6-trichloropyridin-2-yl)oxyacetic acid", "pubchem": "41428", "smiles": "C1=C(C(=NC(=C1Cl)Cl)OCC(=O)O)Cl", "inchikey": "REEQLXCGVXDJSQ-UHFFFAOYSA-N", "seeAlso": "compound:41428", "closeMatch": [ "wise:CAS_55335-06-3", "concept:REEQLXCGVXDJSQ-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_55335-06-3", "concept:REEQLXCGVXDJSQ-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_55335-06-3", "concept:REEQLXCGVXDJSQ-UHFFFAOYSA-N" ], "notation": "Tcpr", "prefLabel": "triclopyr", "semanticRelation": [ "wise:CAS_55335-06-3", "concept:REEQLXCGVXDJSQ-UHFFFAOYSA-N" ] }, { "id": "concept:REHONNLQRWTIFF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "57465-28-8", "formula": "C12H5Cl5", "inchi": "InChI=1S/C12H5Cl5/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5H", "iupacName": "1,2,3-trichloro-5-(3,4-dichlorophenyl)benzene", "pubchem": "63090", "smiles": "C1=CC(=C(C=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl", "inchikey": "REHONNLQRWTIFF-UHFFFAOYSA-N", "comment": "VLAR III (D3) 'dioxineachtige PCB's'", "seeAlso": "compound:63090", "altLabel": [ "3,3',4,4',5-pentachloorbifenyl (pcb126)", "3,3',4,4',5-pentachloorbifenyl", "pcb 126" ], "closeMatch": [ "wise:CAS_57465-28-8", "concept:REHONNLQRWTIFF-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_57465-28-8", "concept:REHONNLQRWTIFF-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_57465-28-8", "concept:REHONNLQRWTIFF-UHFFFAOYSA-N" ], "notation": "PCB126", "prefLabel": "PCB 126", "semanticRelation": [ "wise:CAS_57465-28-8", "concept:REHONNLQRWTIFF-UHFFFAOYSA-N" ] }, { "id": "concept:REJHVSOVQBJEBF-OWOJBTEDSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "65941-98-2", "81-11-8" ], "formula": "C14H14N2O6S2", "inchi": "InChI=1S/C14H14N2O6S2/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22/h1-8H,15-16H2,(H,17,18,19)(H,20,21,22)/b2-1+", "iupacName": "['5-amino-2-[2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid', '5-amino-2-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid']", "pubchem": "5284378", "smiles": "C1=CC(=C(C=C1N)S(=O)(=O)O)C=CC2=C(C=C(C=C2)N)S(=O)(=O)O", "inchikey": "REJHVSOVQBJEBF-OWOJBTEDSA-N", "seeAlso": "compound:5284378", "inScheme": "conceptscheme:chemische_stof", "notation": "44DAosb22Dsf", "prefLabel": "4,4'-diaminostilbeen-2,2'-disulfonzuur" }, { "id": "concept:RELMFMZEBKVZJC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12002-48-1", "87-61-6" ], "formula": "C6H3Cl3", "inchi": "InChI=1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H", "iupacName": "1,2,3-Trichlorobenzene", "pubchem": "6895", "smiles": "C1=CC(=C(C(=C1)Cl)Cl)Cl", "inchikey": "RELMFMZEBKVZJC-UHFFFAOYSA-N", "seeAlso": "compound:6895", "altLabel": [ "1,2,3-trichloorbenzeen", "trichloorbenzeen" ], "closeMatch": [ "wise:CAS_12002-48-1", "wise:CAS_87-61-6", "concept:RELMFMZEBKVZJC-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_12002-48-1", "wise:CAS_87-61-6", "concept:RELMFMZEBKVZJC-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_12002-48-1", "wise:CAS_87-61-6", "concept:RELMFMZEBKVZJC-UHFFFAOYSA-N" ], "notation": [ "123TClBen", "TClBen" ], "prefLabel": "trichloorbenzenen", "semanticRelation": [ "wise:CAS_12002-48-1", "wise:CAS_87-61-6", "concept:RELMFMZEBKVZJC-UHFFFAOYSA-N" ] }, { "id": "concept:RENMDAKOXSCIGH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "107-14-2", "1867-10-3" ], "formula": "C2H2ClN", "inchi": "InChI=1S/C2H2ClN/c3-1-2-4/h1H2", "iupacName": "2-Chloroacetonitrile", "pubchem": "7856", "smiles": "C(C#N)Cl", "inchikey": "RENMDAKOXSCIGH-UHFFFAOYSA-N", "seeAlso": "compound:7856", "inScheme": "conceptscheme:chemische_stof", "notation": "Clactntl", "prefLabel": "chlooracetonitril" }, { "id": "concept:RESBOJMQOGJOMW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13678-59-6", "formula": "C6H8OS", "inchi": "InChI=1S/C6H8OS/c1-5-3-4-6(7-5)8-2/h3-4H,1-2H3", "iupacName": "2-methyl-5-methylsulfanylfuran", "pubchem": "61657", "smiles": "CC1=CC=C(O1)SC", "inchikey": "RESBOJMQOGJOMW-UHFFFAOYSA-N", "seeAlso": "compound:61657", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1y5C1ytofr", "prefLabel": "2-methyl-5-(methylthio)furan" }, { "id": "concept:REYZXWIIUPKFTI-RXMQYKEDSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1438-14-8", "formula": "C5H10O", "inchi": "InChI=1S/C5H10O/c1-4(2)5-3-6-5/h4-5H,3H2,1-2H3/t5-/m1/s1", "iupacName": "(2S)-2-propan-2-yloxirane", "pubchem": "7577875", "smiles": "CC(C)C1CO1", "inchikey": "REYZXWIIUPKFTI-RXMQYKEDSA-N", "seeAlso": "compound:7577875", "inScheme": "conceptscheme:chemische_stof", "notation": "12epOx3C1yC4", "prefLabel": "1,2-epoxy-3-methylbutaan" }, { "id": "concept:REZZEXDLIUJMMS-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "107-64-2", "12677-13-3", "129119-79-5", "134191-39-2", "14357-21-2", "59111-82-9", "66359-86-2", "76723-98-3" ], "formula": "C38H80ClN", "inchi": "InChI=1S/C38H80N.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-38H2,1-4H3;1H/q+1;/p-1", "iupacName": "dimethyl-dioctadecylazanium chloride", "pubchem": "7879", "smiles": "CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.[Cl-]", "inchikey": "REZZEXDLIUJMMS-UHFFFAOYSA-M", "seeAlso": "compound:7879", "inScheme": "conceptscheme:chemische_stof", "notation": "DODAC", "prefLabel": "dimethyldioctadecylammoniumchloride" }, { "id": "concept:RFCAUADVODFSLZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12770-91-1", "76-15-3" ], "formula": "C2ClF5", "inchi": "InChI=1S/C2ClF5/c3-1(4,5)2(6,7)8", "iupacName": "1-Chloro-1,1,2,2,2-pentafluoroethane", "pubchem": "6430", "smiles": "C(C(F)(F)Cl)(F)(F)F", "inchikey": "RFCAUADVODFSLZ-UHFFFAOYSA-N", "seeAlso": "compound:6430", "inScheme": "conceptscheme:chemische_stof", "notation": "CFK115", "prefLabel": "monochloorpentafluorethaan" }, { "id": "concept:RFFLAFLAYFXFSW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "24634-92-2", "25321-22-6", "95-50-1" ], "formula": "C6H4Cl2", "inchi": "InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H", "iupacName": "1,2-Dichlorobenzene", "pubchem": "7239", "smiles": "C1=CC=C(C(=C1)Cl)Cl", "inchikey": "RFFLAFLAYFXFSW-UHFFFAOYSA-N", "comment": "VLAREM II bijlage 4.4.2", "seeAlso": "compound:7239", "altLabel": "1,2-dichloorbenzeen", "closeMatch": [ "wise:CAS_95-50-1", "concept:RFFLAFLAYFXFSW-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_95-50-1", "concept:RFFLAFLAYFXFSW-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_95-50-1", "concept:RFFLAFLAYFXFSW-UHFFFAOYSA-N" ], "notation": "12DClBen", "prefLabel": "1,2-dichloorbenzeen", "semanticRelation": [ "wise:CAS_95-50-1", "concept:RFFLAFLAYFXFSW-UHFFFAOYSA-N" ] }, { "id": "concept:RFHAOTPXVQNOHP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "86386-73-4", "formula": "C13H12F2N6O", "inchi": "InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2", "iupacName": "2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol", "pubchem": "3365", "smiles": "C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O", "inchikey": "RFHAOTPXVQNOHP-UHFFFAOYSA-N", "seeAlso": "compound:3365", "inScheme": "conceptscheme:chemische_stof", "notation": "flucnzl", "prefLabel": "fluconazol" }, { "id": "concept:RFJITKCIMOLCNP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "20200-86-6", "formula": "C11H13NO", "inchi": "InChI=1S/C11H13NO/c1-11(2)8-6-4-5-7-9(8)12(3)10(11)13/h4-7H,1-3H3", "iupacName": "1,3,3-trimethylindol-2-one", "pubchem": "30001", "smiles": "CC1(C2=CC=CC=C2N(C1=O)C)C", "inchikey": "RFJITKCIMOLCNP-UHFFFAOYSA-N", "seeAlso": "compound:30001", "inScheme": "conceptscheme:chemische_stof", "notation": "133TC1yoidl", "prefLabel": "1,3,3-trimethyloxindol" }, { "id": "concept:RFLHUYUQCKHUKS-JUODUXDSSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "104010-37-9", "80370-57-6" ], "formula": "C19H16N5NaO7S3", "inchi": "InChI=1S/C19H17N5O7S3.Na/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10;/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28);/q;+1/p-1/b23-11-;/t12-,16-;/m1./s1", "iupacName": "sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate", "pubchem": "9571073", "smiles": "CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC(=O)C4=CC=CO4)C(=O)[O-].[Na+]", "inchikey": "RFLHUYUQCKHUKS-JUODUXDSSA-M", "seeAlso": "compound:9571073", "inScheme": "conceptscheme:chemische_stof", "notation": "ceftofr", "prefLabel": "ceftiofur" }, { "id": "concept:RGCLLPNLLBQHPF-CMDGGOBGSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "13170-92-8", "297-99-4" ], "formula": "C10H19ClNO5P", "inchi": "InChI=1S/C10H19ClNO5P/c1-6-12(7-2)10(13)9(11)8(3)17-18(14,15-4)16-5/h6-7H2,1-5H3/b9-8+", "iupacName": "[(E)-3-chloro-4-diethylamino-4-oxobut-2-en-2-yl] dimethyl phosphate", "pubchem": "3033834", "smiles": "CCN(CC)C(=O)C(=C(C)OP(=O)(OC)OC)Cl", "inchikey": "RGCLLPNLLBQHPF-CMDGGOBGSA-N", "seeAlso": "compound:3033834", "inScheme": "conceptscheme:chemische_stof", "notation": "tfosfmdn", "prefLabel": "trans-fosfamidon" }, { "id": "concept:RGCLLPNLLBQHPF-HJWRWDBZSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "13171-21-6", "23783-98-4" ], "formula": "C10H19ClNO5P", "inchi": "InChI=1S/C10H19ClNO5P/c1-6-12(7-2)10(13)9(11)8(3)17-18(14,15-4)16-5/h6-7H2,1-5H3/b9-8-", "iupacName": "['(3-chloro-4-diethylamino-4-oxobut-2-en-2-yl) dimethyl phosphate', '(3-chloro-4-diethylamino-4-oxobut-2-en-2-yl)oxy-hydroxy-dimethoxyphosphanium', '[(Z)-3-chloro-4-diethylamino-4-oxobut-2-en-2-yl] dimethyl phosphate']", "pubchem": "3032604", "smiles": "CCN(CC)C(=O)C(=C(C)OP(=O)(OC)OC)Cl", "inchikey": "RGCLLPNLLBQHPF-HJWRWDBZSA-N", "seeAlso": "compound:3032604", "altLabel": "cis-fosfamidon", "inScheme": "conceptscheme:chemische_stof", "notation": [ "cfosfmdn", "fosfmdn" ], "prefLabel": "fosfamidon" }, { "id": "concept:RGCVKNLCSQQDEP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "58-39-9", "formula": "C21H26ClN3OS", "inchi": "InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2", "iupacName": "2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol", "pubchem": "4748", "smiles": "C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO", "inchikey": "RGCVKNLCSQQDEP-UHFFFAOYSA-N", "seeAlso": "compound:4748", "inScheme": "conceptscheme:chemische_stof", "notation": "perfazne", "prefLabel": "perfenazine" }, { "id": "concept:RGLYKWWBQGJZGM-ISLYRVAYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "22610-99-7", "56-53-1", "6898-97-1", "8026-45-7", "8028-09-9", "8030-34-0", "8049-42-1", "8053-00-7" ], "formula": "C18H20O2", "inchi": "InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+", "iupacName": "['4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol', '4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol']", "pubchem": "448537", "smiles": "CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O", "inchikey": "RGLYKWWBQGJZGM-ISLYRVAYSA-N", "seeAlso": "compound:448537", "inScheme": "conceptscheme:chemische_stof", "notation": "DC2ysbsl", "prefLabel": "diethylstilboestrol" }, { "id": "concept:RGNPBRKPHBKNKX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "86479-06-3", "formula": "C16H8Cl2F6N2O3", "inchi": "InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)", "iupacName": "N-[[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide", "pubchem": "91741", "smiles": "C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC(C(F)F)(F)F)Cl)F", "inchikey": "RGNPBRKPHBKNKX-UHFFFAOYSA-N", "seeAlso": "compound:91741", "inScheme": "conceptscheme:chemische_stof", "notation": "Hxfmrn", "prefLabel": "hexaflumuron" }, { "id": "concept:RGSFGYAAUTVSQA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "287-92-3", "68476-56-2" ], "formula": "C5H10", "inchi": "InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2", "iupacName": "Cyclopentane", "pubchem": "9253", "smiles": "C1CCCC1", "inchikey": "RGSFGYAAUTVSQA-UHFFFAOYSA-N", "seeAlso": "compound:9253", "inScheme": "conceptscheme:chemische_stof", "notation": "ccC5a", "prefLabel": "cyclopentaan" }, { "id": "concept:RGVYUPIYFIVQDS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "116680-96-7", "26172-55-4", "26530-03-0" ], "formula": "C4H5Cl2NOS", "inchi": "InChI=1S/C4H4ClNOS.ClH/c1-6-4(7)2-3(5)8-6;/h2H,1H3;1H", "iupacName": "5-chloro-2-methyl-1,2-thiazol-3-one hydrochloride", "pubchem": "117809", "smiles": "CN1C(=O)C=C(S1)Cl.Cl", "inchikey": "RGVYUPIYFIVQDS-UHFFFAOYSA-N", "seeAlso": "compound:117809", "altLabel": "5-chloor-2-methyl-2h-isothiazool-3-on", "inScheme": "conceptscheme:chemische_stof", "notation": "5Cl2C1y2Hita", "prefLabel": "5-chloor-2-methyl-2H-isothiazool-3-on" }, { "id": "concept:RHDHXBLZBVAPTL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2719-64-4", "formula": "C18H30", "inchi": "InChI=1S/C18H30/c1-3-5-6-7-8-10-14-17(13-4-2)18-15-11-9-12-16-18/h9,11-12,15-17H,3-8,10,13-14H2,1-2H3", "iupacName": "dodecan-4-ylbenzene", "pubchem": "17631", "smiles": "CCCCCCCCC(CCC)C1=CC=CC=C1", "inchikey": "RHDHXBLZBVAPTL-UHFFFAOYSA-N", "seeAlso": "compound:17631", "inScheme": "conceptscheme:chemische_stof", "notation": "1C3yC9yBen", "prefLabel": "(1-propylnonyl)-benzeen" }, { "id": "concept:RHIROFAGUQOFLU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "39001-02-0", "formula": "C12Cl8O", "inchi": "InChI=1S/C12Cl8O/c13-3-1-2-4(14)6(16)8(18)10(20)12(2)21-11(1)9(19)7(17)5(3)15", "iupacName": "1,2,3,4,6,7,8,9-Octachlorodibenzofuran", "pubchem": "38200", "smiles": "C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)OC3=C2C(=C(C(=C3Cl)Cl)Cl)Cl", "inchikey": "RHIROFAGUQOFLU-UHFFFAOYSA-N", "comment": [ "VLAR II+ bijlagen", "VLAR III (D3, diverse art) 'dioxinen en furanen'" ], "seeAlso": "compound:38200", "altLabel": [ "octachloordibenzofuraan (ocdf)", "octachloordibenzofuraan", "octachloordibenzofuran" ], "closeMatch": [ "wise:CAS_39001-02-0", "concept:RHIROFAGUQOFLU-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_39001-02-0", "concept:RHIROFAGUQOFLU-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_39001-02-0", "concept:RHIROFAGUQOFLU-UHFFFAOYSA-N" ], "notation": "PCDF135", "prefLabel": "1,2,3,4,6,7,8,9-octachloordibenzofuraan", "semanticRelation": [ "wise:CAS_39001-02-0", "concept:RHIROFAGUQOFLU-UHFFFAOYSA-N" ] }, { "id": "concept:RHLVCLIPMVJYKS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "106-68-3", "formula": "C8H16O", "inchi": "InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3", "iupacName": "Octan-3-one", "pubchem": "246728", "smiles": "CCCCCC(=O)CC", "inchikey": "RHLVCLIPMVJYKS-UHFFFAOYSA-N", "seeAlso": "compound:246728", "inScheme": "conceptscheme:chemische_stof", "notation": "C2yamktn", "prefLabel": "ethylamylketon" }, { "id": "concept:RHPUJHQBPORFGV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1570-64-5", "formula": "C7H7ClO", "inchi": "InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3", "iupacName": "4-Chloro-2-methylphenol", "pubchem": "14855", "smiles": "CC1=C(C=CC(=C1)Cl)O", "inchikey": "RHPUJHQBPORFGV-UHFFFAOYSA-N", "seeAlso": "compound:14855", "closeMatch": [ "wise:CAS_1570-64-5", "concept:RHPUJHQBPORFGV-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_1570-64-5", "concept:RHPUJHQBPORFGV-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_1570-64-5", "concept:RHPUJHQBPORFGV-UHFFFAOYSA-N" ], "notation": "4Cl2C1yFol", "prefLabel": "4-chloor-2-methylfenol", "semanticRelation": [ "wise:CAS_1570-64-5", "concept:RHPUJHQBPORFGV-UHFFFAOYSA-N" ] }, { "id": "concept:RHSGYAYYVYMXIF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12008-41-2", "12280-03-4" ], "formula": "B8H8Na2O28-22", "inchi": "InChI=1S/8BO3.2Na.4H2O/c8*2-1(3)4;;;;;;/h;;;;;;;;;;4*1H2/q8*-3;2*+1;;;;", "iupacName": "Disodium octaborate tetrahydrate", "pubchem": "16204498", "smiles": "B([O-])([O-])[O-].B([O-])([O-])[O-].B([O-])([O-])[O-].B([O-])([O-])[O-].B([O-])([O-])[O-].B([O-])([O-])[O-].B([O-])([O-])[O-].B([O-])([O-])[O-].O.O.O.O.[Na+].[Na+]", "inchikey": "RHSGYAYYVYMXIF-UHFFFAOYSA-N", "seeAlso": "compound:16204498", "inScheme": "conceptscheme:chemische_stof", "notation": "Na2B8O13", "prefLabel": "dinatriumoctaboraat" }, { "id": "concept:RHSUJRQZTQNSLL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "16655-82-6", "formula": "C12H15NO4", "inchi": "InChI=1S/C12H15NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6,10,14H,1-3H3,(H,13,15)", "iupacName": "(3-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate", "pubchem": "27975", "smiles": "CC1(C(C2=C(O1)C(=CC=C2)OC(=O)NC)O)C", "inchikey": "RHSUJRQZTQNSLL-UHFFFAOYSA-N", "seeAlso": "compound:27975", "inScheme": "conceptscheme:chemische_stof", "notation": "3HOxcbfrn", "prefLabel": "3-hydroxycarbofuran" }, { "id": "concept:RHUYHJGZWVXEHW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "57-14-7", "88733-28-2" ], "formula": "C2H8N2", "inchi": "InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3", "iupacName": "1,1-Dimethylhydrazine", "pubchem": "5976", "smiles": "CN(C)N", "inchikey": "RHUYHJGZWVXEHW-UHFFFAOYSA-N", "seeAlso": "compound:5976", "inScheme": "conceptscheme:chemische_stof", "notation": "11DC1yhdzne", "prefLabel": "1,1-dimethylhydrazine" }, { "id": "concept:RIFGWPKJUGCATF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "52803-29-9", "541-41-3" ], "formula": "C3H5ClO2", "inchi": "InChI=1S/C3H5ClO2/c1-2-6-3(4)5/h2H2,1H3", "iupacName": "ETHYL CHLOROFORMATE", "pubchem": "10928", "smiles": "CCOC(=O)Cl", "inchikey": "RIFGWPKJUGCATF-UHFFFAOYSA-N", "seeAlso": "compound:10928", "inScheme": "conceptscheme:chemische_stof", "notation": "C2yClfmt", "prefLabel": "ethyl chloorformaat" }, { "id": "concept:RIIWUGSYXOBDMC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "615-28-1", "formula": "C6H10Cl2N2", "inchi": "InChI=1S/C6H8N2.2ClH/c7-5-3-1-2-4-6(5)8;;/h1-4H,7-8H2;2*1H", "iupacName": "benzene-1,2-diamine dihydrochloride", "pubchem": "11990", "smiles": "C1=CC=C(C(=C1)N)N.Cl.Cl", "inchikey": "RIIWUGSYXOBDMC-UHFFFAOYSA-N", "seeAlso": "compound:11990", "inScheme": "conceptscheme:chemische_stof", "notation": "12BenDAeDHCl", "prefLabel": "1,2-benzeendiamine dihydrochloride" }, { "id": "concept:RIOQSEWOXXDEQQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "112771-47-8", "603-35-0" ], "formula": "C18H15P", "inchi": "InChI=1S/C18H15P/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H", "iupacName": "tri(phenyl)phosphane", "pubchem": "11776", "smiles": "C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3", "inchikey": "RIOQSEWOXXDEQQ-UHFFFAOYSA-N", "seeAlso": "compound:11776", "inScheme": "conceptscheme:chemische_stof", "notation": "Tfyffne", "prefLabel": "trifenylfosfine" }, { "id": "concept:RIOXQFHNBCKOKP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "17804-35-2", "39357-40-9", "52683-56-4" ], "formula": "C14H18N4O3", "inchi": "InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)", "iupacName": "methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate", "pubchem": "28780", "smiles": "CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC", "inchikey": "RIOXQFHNBCKOKP-UHFFFAOYSA-N", "seeAlso": "compound:28780", "inScheme": "conceptscheme:chemische_stof", "notation": "benml", "prefLabel": "benomyl" }, { "id": "concept:RIPPXFWUYXTRNJ-BHARVXRSSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "18717-72-1", "61585-22-6" ], "formula": "C16H20ClNO4", "inchi": "InChI=1S/C16H19NO4.ClH/c1-20-16(19)14-12-8-7-11(17-12)9-13(14)21-15(18)10-5-3-2-4-6-10;/h2-6,11-14,17H,7-9H2,1H3;1H/t11-,12+,13-,14+;/m0./s1", "iupacName": "methyl (1R,2R,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate hydrochloride", "pubchem": "3046136", "smiles": "COC(=O)C1C2CCC(N2)CC1OC(=O)C3=CC=CC=C3.Cl", "inchikey": "RIPPXFWUYXTRNJ-BHARVXRSSA-N", "seeAlso": "compound:3046136", "inScheme": "conceptscheme:chemische_stof", "notation": "norccine", "prefLabel": "norcocaine" }, { "id": "concept:RIQIBKLXYRWFEJ-BRBBMYSQSA-J", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10401-50-0", "190258-21-0", "23909-66-2", "27569-07-9", "28407-37-6", "72882-28-1" ], "formula": "C32H20Cu2N6Na4O16S4", "inchi": "InChI=1S/C32H24N6O16S4.2Cu.4Na/c33-19-11-17(55(43,44)45)5-15-9-25(57(49,50)51)29(31(41)27(15)19)37-35-21-3-1-13(7-23(21)39)14-2-4-22(24(40)8-14)36-38-30-26(58(52,53)54)10-16-6-18(56(46,47)48)12-20(34)28(16)32(30)42;;;;;;/h1-12,35-36,39-40H,33-34H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;;;/q;;;4*+1/p-4/b37-29-,38-30-;;;;;;", "iupacName": "tetrasodium; (3E)-5-amino-3-[[4-[4-[(2E)-2-(8-amino-1-oxo-3,6-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-hydroxyphenyl]-2-hydroxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate; copper", "pubchem": "9570455", "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2)NN=C3C(=CC4=C(C3=O)C(=CC(=C4)S(=O)(=O)[O-])N)S(=O)(=O)[O-])O)O)NN=C5C(=CC6=C(C5=O)C(=CC(=C6)S(=O)(=O)[O-])N)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Cu].[Cu]", "inchikey": "RIQIBKLXYRWFEJ-BRBBMYSQSA-J", "seeAlso": "compound:9570455", "altLabel": "c.i. direct blue 218", "inScheme": "conceptscheme:chemische_stof", "notation": "cidbe218", "prefLabel": "C.I. Direct Blue 218" }, { "id": "concept:RIWRBSMFKVOJMN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "100-86-7", "formula": "C10H14O", "inchi": "InChI=1S/C10H14O/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3", "iupacName": "2-Methyl-1-phenylpropan-2-ol", "pubchem": "7531", "smiles": "CC(C)(CC1=CC=CC=C1)O", "inchikey": "RIWRBSMFKVOJMN-UHFFFAOYSA-N", "seeAlso": "compound:7531", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1y1Fy2C3ol", "prefLabel": "2-methyl-1-fenyl-2-propanol" }, { "id": "concept:RIZMRRKBZQXFOY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "563-12-2", "formula": "C9H22O4P2S4", "inchi": "InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3", "iupacName": "diethoxyphosphinothioylsulfanylmethylsulfanyl-diethoxy-sulfanylidenephosphorane", "pubchem": "3286", "smiles": "CCOP(=S)(OCC)SCSP(=S)(OCC)OCC", "inchikey": "RIZMRRKBZQXFOY-UHFFFAOYSA-N", "seeAlso": "compound:3286", "closeMatch": [ "wise:CAS_563-12-2", "concept:RIZMRRKBZQXFOY-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_563-12-2", "concept:RIZMRRKBZQXFOY-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_563-12-2", "concept:RIZMRRKBZQXFOY-UHFFFAOYSA-N" ], "notation": "eton", "prefLabel": "ethion", "semanticRelation": [ "wise:CAS_563-12-2", "concept:RIZMRRKBZQXFOY-UHFFFAOYSA-N" ] }, { "id": "concept:RJBJMKAMQIOAML-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2179-25-1", "formula": "C11H15NO4S", "inchi": "InChI=1S/C11H15NO4S/c1-7-5-9(16-11(13)12-3)6-8(2)10(7)17(4,14)15/h5-6H,1-4H3,(H,12,13)", "iupacName": "(3,5-dimethyl-4-methylsulfonylphenyl) N-methylcarbamate", "pubchem": "16589", "smiles": "CC1=CC(=CC(=C1S(=O)(=O)C)C)OC(=O)NC", "inchikey": "RJBJMKAMQIOAML-UHFFFAOYSA-N", "seeAlso": "compound:16589", "inScheme": "conceptscheme:chemische_stof", "notation": "metocbsfn", "prefLabel": "methiocarbsulfon" }, { "id": "concept:RJCQBQGAPKAMLL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "62395-25-9", "75-63-8" ], "formula": "CBrF3", "inchi": "InChI=1S/CBrF3/c2-1(3,4)5", "iupacName": "bromo-trifluoromethane", "pubchem": "6384", "smiles": "C(F)(F)(F)Br", "inchikey": "RJCQBQGAPKAMLL-UHFFFAOYSA-N", "seeAlso": "compound:6384", "inScheme": "conceptscheme:chemische_stof", "notation": "halon1301", "prefLabel": "broomtrifluormethaan" }, { "id": "concept:RJGHQTVXGKYATR-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "683-18-1", "formula": "0", "inchi": "InChI=1S/2C4H9.2Cl.Sn/c2*1-3-4-2;;;/h2*1,3-4H2,2H3;;;", "iupacName": "dibutyl-dichlorostannane", "smiles": "0", "inchikey": "RJGHQTVXGKYATR-UHFFFAOYSA-L", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "dibutyltindichloride" }, { "id": "concept:RJKCKKDSSSRYCB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "35256-85-0", "formula": "C15H23NO", "inchi": "InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3", "iupacName": "2,2-dimethyl-N-(phenylmethyl)-N-propan-2-ylpropanamide", "pubchem": "92299", "smiles": "CC(C)N(CC1=CC=CC=C1)C(=O)C(C)(C)C", "inchikey": "RJKCKKDSSSRYCB-UHFFFAOYSA-N", "seeAlso": "compound:92299", "inScheme": "conceptscheme:chemische_stof", "notation": "tebtm", "prefLabel": "tebutam" }, { "id": "concept:RJKFOVLPORLFTN-LEKSSAKUSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "257630-50-5", "57-83-0", "753497-20-0", "8012-32-6", "8023-13-0" ], "formula": "C21H30O2", "inchi": "InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1", "iupacName": "(8S,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one", "pubchem": "5994", "smiles": "CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C", "inchikey": "RJKFOVLPORLFTN-LEKSSAKUSA-N", "seeAlso": "compound:5994", "inScheme": "conceptscheme:chemische_stof", "notation": "progtrn", "prefLabel": "progesteron" }, { "id": "concept:RJKGJBPXVHTNJL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "27254-36-0", "86-57-7" ], "formula": "C10H7NO2", "inchi": "InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H", "iupacName": "['1-Nitronaphthalene', 'N,N-dihydroxynaphthalen-1-amine']", "pubchem": "6849", "smiles": "C1=CC=C2C(=C1)C=CC=C2[N+](=O)[O-]", "inchikey": "RJKGJBPXVHTNJL-UHFFFAOYSA-N", "seeAlso": "compound:6849", "inScheme": "conceptscheme:chemische_stof", "notation": "1NO2Naf", "prefLabel": "1-nitronaftaleen" }, { "id": "concept:RJTJVVYSTUQWNI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "939-27-5", "formula": "C12H12", "inchi": "InChI=1S/C12H12/c1-2-10-7-8-11-5-3-4-6-12(11)9-10/h3-9H,2H2,1H3", "iupacName": "2-Ethylnaphthalene", "pubchem": "13652", "smiles": "CCC1=CC2=CC=CC=C2C=C1", "inchikey": "RJTJVVYSTUQWNI-UHFFFAOYSA-N", "seeAlso": "compound:13652", "inScheme": "conceptscheme:chemische_stof", "notation": "2C2yNaf", "prefLabel": "2-ethylnaftaleen" }, { "id": "concept:RJUFJBKOKNCXHH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "554-12-1", "formula": "C4H8O2", "inchi": "InChI=1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3", "iupacName": "Methyl propanoate", "pubchem": "11124", "smiles": "CCC(=O)OC", "inchikey": "RJUFJBKOKNCXHH-UHFFFAOYSA-N", "seeAlso": "compound:11124", "inScheme": "conceptscheme:chemische_stof", "notation": "C1yC3yat", "prefLabel": "methylpropylaat" }, { "id": "concept:RJWUMFHQJJBBOD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1560-89-0", "formula": "C18H38", "inchi": "InChI=1S/C18H38/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)3/h18H,4-17H2,1-3H3", "iupacName": "2-METHYLHEPTADECANE", "pubchem": "15265", "smiles": "CCCCCCCCCCCCCCCC(C)C", "inchikey": "RJWUMFHQJJBBOD-UHFFFAOYSA-N", "seeAlso": "compound:15265", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1yC17a", "prefLabel": "2-methylheptadecaan" }, { "id": "concept:RKELNIPLHQEBJO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "151852-28-7", "41451-28-9", "71888-89-6" ], "formula": "C22H34O4", "inchi": "InChI=1S/C22H34O4/c1-17(2)11-7-9-15-25-21(23)19-13-5-6-14-20(19)22(24)26-16-10-8-12-18(3)4/h5-6,13-14,17-18H,7-12,15-16H2,1-4H3", "iupacName": "bis(5-methylhexyl) benzene-1,2-dicarboxylate", "pubchem": "591200", "smiles": "CC(C)CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCC(C)C", "inchikey": "RKELNIPLHQEBJO-UHFFFAOYSA-N", "seeAlso": "compound:591200", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "di-isoheptylftalaat (mix van isomeren)" }, { "id": "concept:RKLLTEAEZIJBAU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "32598-10-0", "formula": "C12H6Cl4", "inchi": "InChI=1S/C12H6Cl4/c13-8-2-3-9(11(15)6-8)7-1-4-10(14)12(16)5-7/h1-6H", "iupacName": "1,2-dichloro-4-(2,4-dichlorophenyl)benzene", "pubchem": "36185", "smiles": "C1=CC(=C(C=C1C2=C(C=C(C=C2)Cl)Cl)Cl)Cl", "inchikey": "RKLLTEAEZIJBAU-UHFFFAOYSA-N", "seeAlso": "compound:36185", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB66", "prefLabel": "2,3,4,4-tetrachloorbifenyl" }, { "id": "concept:RKZDZWJDQTZDLD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "203-64-5", "formula": "C15H10", "inchi": "InChI=1S/C15H10/c1-3-10-7-8-11-4-2-6-13-9-12(5-1)14(10)15(11)13/h1-8H,9H2", "iupacName": "tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene", "pubchem": "9147", "smiles": "C1C2=CC=CC3=C2C4=C(C=CC=C41)C=C3", "inchikey": "RKZDZWJDQTZDLD-UHFFFAOYSA-N", "seeAlso": "compound:9147", "altLabel": "4h-cyclopenta(def)fenantreen", "inScheme": "conceptscheme:chemische_stof", "notation": "4HccPedefF02", "prefLabel": "4H-cyclopenta(def)fenantreen" }, { "id": "concept:RLBIQVVOMOPOHC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "298-00-0", "37359-35-6", "63653-66-7" ], "formula": "C8H10NO5PS", "inchi": "InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3", "iupacName": "dimethoxy-(4-nitrophenoxy)-sulfanylidenephosphorane", "pubchem": "4130", "smiles": "COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-]", "inchikey": "RLBIQVVOMOPOHC-UHFFFAOYSA-N", "seeAlso": "compound:4130", "altLabel": "methylparathion", "closeMatch": [ "wise:CAS_298-00-0", "concept:RLBIQVVOMOPOHC-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_298-00-0", "concept:RLBIQVVOMOPOHC-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_298-00-0", "concept:RLBIQVVOMOPOHC-UHFFFAOYSA-N" ], "notation": "C1yprton", "prefLabel": "parathion-methyl", "semanticRelation": [ "wise:CAS_298-00-0", "concept:RLBIQVVOMOPOHC-UHFFFAOYSA-N" ] }, { "id": "concept:RLFWWDJHLFCNIJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "83-07-8", "formula": "C11H13N3O", "inchi": "InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3", "iupacName": "4-amino-1,5-dimethyl-2-phenylpyrazol-3-one", "pubchem": "2151", "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N", "inchikey": "RLFWWDJHLFCNIJ-UHFFFAOYSA-N", "seeAlso": "compound:2151", "inScheme": "conceptscheme:chemische_stof", "notation": "4Aoatprne", "prefLabel": "4-aminoantipyrine" }, { "id": "concept:RLIPQCDHACHPJW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1467-35-2", "formula": "C9H13N", "inchi": "InChI=1S/C9H13N/c1-6-4-5-9(10)8(3)7(6)2/h4-5H,10H2,1-3H3", "iupacName": "2,3,4-Trimethylaniline", "pubchem": "73844", "smiles": "CC1=C(C(=C(C=C1)N)C)C", "inchikey": "RLIPQCDHACHPJW-UHFFFAOYSA-N", "seeAlso": "compound:73844", "inScheme": "conceptscheme:chemische_stof", "notation": "234TC1yAn", "prefLabel": "2,3,4-trimethylaniline" }, { "id": "concept:RLLPVAHGXHCWKJ-HKUYNNGSSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "52645-53-1", "54774-45-7", "57608-04-5", "60018-94-2", "61949-76-6", "63364-00-1", "75497-64-2", "93388-66-0" ], "formula": "C21H20Cl2O3", "inchi": "InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19-/m0/s1", "iupacName": "[3-(phenoxy)phenyl]methyl (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate", "pubchem": "40463", "smiles": "CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "inchikey": "RLLPVAHGXHCWKJ-HKUYNNGSSA-N", "seeAlso": "compound:40463", "altLabel": [ "cis-permethrin", "permethrin" ], "closeMatch": [ "wise:CAS_52645-53-1", "concept:RLLPVAHGXHCWKJ-HKUYNNGSSA-N" ], "exactMatch": [ "wise:CAS_52645-53-1", "concept:RLLPVAHGXHCWKJ-HKUYNNGSSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_52645-53-1", "concept:RLLPVAHGXHCWKJ-HKUYNNGSSA-N" ], "notation": [ "cpermtn", "permtn" ], "prefLabel": "cis-permetryn", "semanticRelation": [ "wise:CAS_52645-53-1", "concept:RLLPVAHGXHCWKJ-HKUYNNGSSA-N" ] }, { "id": "concept:RLLPVAHGXHCWKJ-MJGOQNOKSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "61949-77-7", "formula": "C21H20Cl2O3", "inchi": "InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19+/m1/s1", "iupacName": "[3-(phenoxy)phenyl]methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate", "pubchem": "43859", "smiles": "CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "inchikey": "RLLPVAHGXHCWKJ-MJGOQNOKSA-N", "seeAlso": "compound:43859", "altLabel": "trans-permethrin", "inScheme": "conceptscheme:chemische_stof", "notation": "tpermtn", "prefLabel": "trans-permetryn" }, { "id": "concept:RLMZELPHRPTNJX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1807-29-0", "formula": "C22H38O", "inchi": "InChI=1S/C22H38O/c1-3-5-7-9-11-13-15-20-17-18-22(23)21(19-20)16-14-12-10-8-6-4-2/h17-19,23H,3-16H2,1-2H3", "iupacName": "2,4-Dioctylphenol", "pubchem": "74548", "smiles": "CCCCCCCCC1=CC(=C(C=C1)O)CCCCCCCC", "inchikey": "RLMZELPHRPTNJX-UHFFFAOYSA-N", "seeAlso": "compound:74548", "inScheme": "conceptscheme:chemische_stof", "notation": "24DC8yFol", "prefLabel": "2,4-dioctylfenol" }, { "id": "concept:RLPCJGKQKFMBEI-UOBLTHIJSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "7060-74-4", "formula": "C35H64NO16P", "inchi": "InChI=1S/C35H61NO12.H3O4P/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34;1-5(2,3)4/h16-31,34,37-39H,12-15H2,1-11H3;(H3,1,2,3,4)/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35+;/m0./s1", "iupacName": "(3R,5S,6S,7R,8S,9R,12R,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-8-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione; phosphoric acid", "pubchem": "72492", "smiles": "CC1CC(C(C(O1)OC2C(CC3(CO3)C(=O)C(C(C(C(OC(=O)C(C(C2C)OC4CC(C(C(O4)C)O)OC)C)C)C)O)C)C)O)N(C)C.OP(=O)(O)O", "inchikey": "RLPCJGKQKFMBEI-UOBLTHIJSA-N", "seeAlso": "compound:72492", "inScheme": "conceptscheme:chemische_stof", "notation": "oladmcnPO4", "prefLabel": "oleandomycinefosfaat" }, { "id": "concept:RLQJEEJISHYWON-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "158062-67-0", "formula": "C9H6F3N3O", "inchi": "InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)", "iupacName": "N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide", "pubchem": "9834513", "smiles": "C1=CN=CC(=C1C(F)(F)F)C(=O)NCC#N", "inchikey": "RLQJEEJISHYWON-UHFFFAOYSA-N", "seeAlso": "compound:9834513", "inScheme": "conceptscheme:chemische_stof", "notation": "floncmd", "prefLabel": "flonicamid" }, { "id": "concept:RLSSMJSEOOYNOY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "108-39-4", "15831-10-4" ], "formula": "C7H8O", "inchi": "InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3", "iupacName": "3-methylphenol", "pubchem": "342", "smiles": "CC1=CC(=CC=C1)O", "inchikey": "RLSSMJSEOOYNOY-UHFFFAOYSA-N", "seeAlso": "compound:342", "altLabel": [ "3-methylfenol (m-cresol)", "m-cresol" ], "inScheme": "conceptscheme:chemische_stof", "notation": "mcresl", "prefLabel": "3-methylfenol" }, { "id": "concept:RLYCRLGLCUXUPO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "823-40-5", "formula": "C7H10N2", "inchi": "InChI=1S/C7H10N2/c1-5-6(8)3-2-4-7(5)9/h2-4H,8-9H2,1H3", "iupacName": "2-methylbenzene-1,3-diamine", "pubchem": "13205", "smiles": "CC1=C(C=CC=C1N)N", "inchikey": "RLYCRLGLCUXUPO-UHFFFAOYSA-N", "seeAlso": "compound:13205", "inScheme": "conceptscheme:chemische_stof", "notation": "26TolDAe", "prefLabel": "2,6-tolueendiamine" }, { "id": "concept:RMBFBMJGBANMMK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "121-14-2", "1326-41-6", "185376-54-9", "25321-14-6" ], "formula": "C7H6N2O4", "inchi": "InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3", "iupacName": "['1-Methyl-2,4-dinitrobenzene', 'N,N-dihydroxy-4-methyl-3-nitroaniline']", "pubchem": "8461", "smiles": "CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]", "inchikey": "RMBFBMJGBANMMK-UHFFFAOYSA-N", "seeAlso": "compound:8461", "inScheme": "conceptscheme:chemische_stof", "notation": "24DNO2Tol", "prefLabel": "2,4-dinitrotolueen" }, { "id": "concept:RMIODHQZRUFFFF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "625-45-6", "formula": "C3H6O3", "inchi": "InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)", "iupacName": "2-Methoxyacetic acid", "pubchem": "12251", "smiles": "COCC(=O)O", "inchikey": "RMIODHQZRUFFFF-UHFFFAOYSA-N", "seeAlso": "compound:12251", "inScheme": "conceptscheme:chemische_stof", "notation": "C1oxHAc", "prefLabel": "methoxyazijnzuur" }, { "id": "concept:RMLPZKRPSQVRAB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "563-04-2", "formula": "C21H21O4P", "inchi": "InChI=1S/C21H21O4P/c1-16-7-4-10-19(13-16)23-26(22,24-20-11-5-8-17(2)14-20)25-21-12-6-9-18(3)15-21/h4-15H,1-3H3", "iupacName": "tris(3-methylphenyl) phosphate", "pubchem": "11232", "smiles": "CC1=CC(=CC=C1)OP(=O)(OC2=CC=CC(=C2)C)OC3=CC=CC(=C3)C", "inchikey": "RMLPZKRPSQVRAB-UHFFFAOYSA-N", "seeAlso": "compound:11232", "inScheme": "conceptscheme:chemische_stof", "notation": "TmcsPO4", "prefLabel": "tri-m-cresylfosfaat" }, { "id": "concept:RMMXLENWKUUMAY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "144701-48-4", "formula": "C33H30N4O2", "inchi": "InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)", "iupacName": "2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid", "pubchem": "65999", "smiles": "CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C=C2C)C5=NC6=CC=CC=C6N5C", "inchikey": "RMMXLENWKUUMAY-UHFFFAOYSA-N", "seeAlso": "compound:65999", "inScheme": "conceptscheme:chemische_stof", "notation": "telmstn", "prefLabel": "telmisartan" }, { "id": "concept:RMMXTBMQSGEXHJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "144574-10-7", "58-15-1" ], "formula": "C13H17N3O", "inchi": "InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3", "iupacName": "4-dimethylamino-1,5-dimethyl-2-phenylpyrazol-3-one", "pubchem": "6009", "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C", "inchikey": "RMMXTBMQSGEXHJ-UHFFFAOYSA-N", "seeAlso": "compound:6009", "inScheme": "conceptscheme:chemische_stof", "notation": "Aofnzn", "prefLabel": "aminofenazon" }, { "id": "concept:RMPWIIKNWPVWNG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "35065-30-6", "formula": "C12H3Cl7", "inchi": "InChI=1S/C12H3Cl7/c13-6-2-1-4(8(15)10(6)17)5-3-7(14)11(18)12(19)9(5)16/h1-3H", "iupacName": "1,2,3,4-tetrachloro-5-(2,3,4-trichlorophenyl)benzene", "pubchem": "37037", "smiles": "C1=CC(=C(C(=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "RMPWIIKNWPVWNG-UHFFFAOYSA-N", "seeAlso": "compound:37037", "altLabel": "2,2',3,3',4,4',5-heptachloorbifenyl", "closeMatch": [ "wise:CAS_35065-30-6", "concept:RMPWIIKNWPVWNG-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_35065-30-6", "concept:RMPWIIKNWPVWNG-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_35065-30-6", "concept:RMPWIIKNWPVWNG-UHFFFAOYSA-N" ], "notation": "PCB170", "prefLabel": "2,2',3,3',4,4',5-heptachloorbifenyl (pcb170)", "semanticRelation": [ "wise:CAS_35065-30-6", "concept:RMPWIIKNWPVWNG-UHFFFAOYSA-N" ] }, { "id": "concept:RNABGKOKSBUFHW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "33150-95-7", "618-62-2" ], "formula": "C6H3Cl2NO2", "inchi": "InChI=1S/C6H3Cl2NO2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H", "iupacName": "1,3-Dichloro-5-nitrobenzene", "pubchem": "12064", "smiles": "C1=C(C=C(C=C1Cl)Cl)[N+](=O)[O-]", "inchikey": "RNABGKOKSBUFHW-UHFFFAOYSA-N", "seeAlso": "compound:12064", "altLabel": "1,3-dichloor-5-nitrobenzeen", "inScheme": "conceptscheme:chemische_stof", "notation": "13DCl5NO2Ben", "prefLabel": "3,5-dichloornitrobenzeen" }, { "id": "concept:RNFNDJAIBTYOQL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "109128-19-0", "302-17-0" ], "formula": "C2H3Cl3O2", "inchi": "InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H", "iupacName": "2,2,2-Trichloroethane-1,1-diol", "pubchem": "2707", "smiles": "C(C(Cl)(Cl)Cl)(O)O", "inchikey": "RNFNDJAIBTYOQL-UHFFFAOYSA-N", "seeAlso": "compound:2707", "altLabel": [ "trichlooracetal-dehyde-hydraat", "trichlooracetaldehyde-hydraat" ], "closeMatch": [ "wise:CAS_302-17-0", "concept:RNFNDJAIBTYOQL-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_302-17-0", "concept:RNFNDJAIBTYOQL-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_302-17-0", "concept:RNFNDJAIBTYOQL-UHFFFAOYSA-N" ], "notation": "Clahdt", "prefLabel": "chloralhydraat", "semanticRelation": [ "wise:CAS_302-17-0", "concept:RNFNDJAIBTYOQL-UHFFFAOYSA-N" ] }, { "id": "concept:RNVCVTLRINQCPJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "95-53-4", "formula": "C7H9N", "inchi": "InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3", "iupacName": "2-Methylaniline", "pubchem": "7242", "smiles": "CC1=CC=CC=C1N", "inchikey": "RNVCVTLRINQCPJ-UHFFFAOYSA-N", "comment": "VLAREM II bijlage 4.4.2", "seeAlso": "compound:7242", "altLabel": "o-toluïdine", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1yAn", "prefLabel": "2-methylaniline" }, { "id": "concept:ROKVVMOXSZIDEG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "57213-69-1", "formula": "C13H19Cl3N2O3", "inchi": "InChI=1S/C7H4Cl3NO3.C6H15N/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13;1-4-7(5-2)6-3/h1H,2H2,(H,12,13);4-6H2,1-3H3", "iupacName": "N,N-diethylethanamine; 2-(3,5,6-trichloropyridin-2-yl)oxyacetic acid", "pubchem": "42163", "smiles": "CCN(CC)CC.C1=C(C(=NC(=C1Cl)Cl)OCC(=O)O)Cl", "inchikey": "ROKVVMOXSZIDEG-UHFFFAOYSA-N", "seeAlso": "compound:42163", "inScheme": "conceptscheme:chemische_stof", "notation": "TC2yAeTcpr", "prefLabel": "triethylamine-triclopyr" }, { "id": "concept:RONFGUROBZGJKP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "108173-90-6", "13516-27-3", "79956-56-2" ], "formula": "C18H41N7", "inchi": "InChI=1S/C18H41N7/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25)", "iupacName": "2-[8-[8-(diaminomethylideneamino)octylamino]octyl]guanidine", "pubchem": "3526", "smiles": "C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N", "inchikey": "RONFGUROBZGJKP-UHFFFAOYSA-N", "seeAlso": "compound:3526", "inScheme": "conceptscheme:chemische_stof", "notation": "guaztne", "prefLabel": "guazatine" }, { "id": "concept:ROSDSFDQCJNGOL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "124-40-3", "formula": "C2H7N", "inchi": "InChI=1S/C2H7N/c1-3-2/h3H,1-2H3", "iupacName": "N-Methylmethanamine", "pubchem": "674", "smiles": "CNC", "inchikey": "ROSDSFDQCJNGOL-UHFFFAOYSA-N", "comment": "VLAREM II bijlage 4.4.2", "seeAlso": "compound:674", "altLabel": "dimethylamine", "closeMatch": [ "wise:CAS_124-40-3", "concept:ROSDSFDQCJNGOL-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_124-40-3", "concept:ROSDSFDQCJNGOL-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_124-40-3", "concept:ROSDSFDQCJNGOL-UHFFFAOYSA-N" ], "notation": "DC1yAe", "prefLabel": "dimethylamine", "semanticRelation": [ "wise:CAS_124-40-3", "concept:ROSDSFDQCJNGOL-UHFFFAOYSA-N" ] }, { "id": "concept:ROVGZAWFACYCSP-VUMXUWRFSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "121-21-1", "formula": "C21H28O3", "inchi": "InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-/t16-,18+,19+/m1/s1", "iupacName": "[(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dienyl]-1-cyclopent-2-enyl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate", "pubchem": "5281045", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=CC=C", "inchikey": "ROVGZAWFACYCSP-VUMXUWRFSA-N", "seeAlso": "compound:5281045", "altLabel": "pyrethrin i", "inScheme": "conceptscheme:chemische_stof", "notation": "pyrtnI", "prefLabel": "pyrethrin I" }, { "id": "concept:RPLCPCMSCLEKRS-BPIQYHPVSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "54024-22-5", "formula": "C22H30O", "inchi": "InChI=1S/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1", "iupacName": "(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol", "pubchem": "40973", "smiles": "CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CCCCC34", "inchikey": "RPLCPCMSCLEKRS-BPIQYHPVSA-N", "seeAlso": "compound:40973", "inScheme": "conceptscheme:chemische_stof", "notation": "desgsl", "prefLabel": "desogestrel" }, { "id": "concept:RPNUMPOLZDHAAY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "111-40-0", "26915-78-6", "53303-76-7", "54018-92-7", "59135-90-9", "73989-30-7", "8076-55-9", "94700-17-1", "98824-35-2" ], "formula": "C4H13N3", "inchi": "InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2", "iupacName": "N-(2-aminoethyl)ethane-1,2-diamine", "pubchem": "8111", "smiles": "C(CNCCN)N", "inchikey": "RPNUMPOLZDHAAY-UHFFFAOYSA-N", "seeAlso": "compound:8111", "inScheme": "conceptscheme:chemische_stof", "notation": "DC2yeTAe", "prefLabel": "diethyleentriamine" }, { "id": "concept:RPUMZMSNLZHIGZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "35065-28-2", "formula": "C12H4Cl6", "inchi": "InChI=1S/C12H4Cl6/c13-7-2-1-5(11(17)12(7)18)6-3-9(15)10(16)4-8(6)14/h1-4H", "iupacName": "1,2,3-trichloro-4-(2,4,5-trichlorophenyl)benzene", "pubchem": "37035", "smiles": "C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "RPUMZMSNLZHIGZ-UHFFFAOYSA-N", "seeAlso": "compound:37035", "altLabel": [ "2,2',3,4,4',5'-hexachloorbifenyl (pcb138)", "PCB-138", "pcb 138", "pcb-138" ], "closeMatch": [ "wise:CAS_35065-28-2", "concept:RPUMZMSNLZHIGZ-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_35065-28-2", "concept:RPUMZMSNLZHIGZ-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_35065-28-2", "concept:RPUMZMSNLZHIGZ-UHFFFAOYSA-N" ], "notation": "PCB138", "prefLabel": "2,2',3,4,4',5'-hexachloorbifenyl", "semanticRelation": [ "wise:CAS_35065-28-2", "concept:RPUMZMSNLZHIGZ-UHFFFAOYSA-N" ] }, { "id": "concept:RQDJADAKIFFEKQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "114369-43-6", "119611-00-6" ], "formula": "C19H17ClN4", "inchi": "InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2", "iupacName": "4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile", "pubchem": "86138", "smiles": "C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N", "inchikey": "RQDJADAKIFFEKQ-UHFFFAOYSA-N", "seeAlso": "compound:86138", "inScheme": "conceptscheme:chemische_stof", "notation": "fenbcnzl", "prefLabel": "fenbuconazool" }, { "id": "concept:RQEUFEKYXDPUSK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "3886-69-9", "618-36-0", "98-84-0" ], "formula": "C8H11N", "inchi": "InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3", "iupacName": "1-Phenylethanamine", "pubchem": "7408", "smiles": "CC(C1=CC=CC=C1)N", "inchikey": "RQEUFEKYXDPUSK-UHFFFAOYSA-N", "seeAlso": "compound:7408", "inScheme": "conceptscheme:chemische_stof", "notation": "1FyC2yAe", "prefLabel": "a-fenylethylamine" }, { "id": "concept:RQKFYFNZSHWXAW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "95-74-9", "formula": "C7H8ClN", "inchi": "InChI=1S/C7H8ClN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3", "iupacName": "3-Chloro-4-methylaniline", "pubchem": "7255", "smiles": "CC1=C(C=C(C=C1)N)Cl", "inchikey": "RQKFYFNZSHWXAW-UHFFFAOYSA-N", "seeAlso": "compound:7255", "closeMatch": [ "wise:CAS_95-74-9", "concept:RQKFYFNZSHWXAW-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_95-74-9", "concept:RQKFYFNZSHWXAW-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_95-74-9", "concept:RQKFYFNZSHWXAW-UHFFFAOYSA-N" ], "notation": "3Cl4C1yAn", "prefLabel": "3-chloor-4-methylaniline", "semanticRelation": [ "wise:CAS_95-74-9", "concept:RQKFYFNZSHWXAW-UHFFFAOYSA-N" ] }, { "id": "concept:RQNWIZPPADIBDY-BJUDXGSMSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14304-78-0", "formula": "As", "inchi": "InChI=1S/As/i1-1", "iupacName": "arsenic-74", "pubchem": "6335515", "smiles": "[As]", "inchikey": "RQNWIZPPADIBDY-BJUDXGSMSA-N", "seeAlso": "compound:6335515", "inScheme": "conceptscheme:chemische_stof", "notation": "As74", "prefLabel": "arseen 74" }, { "id": "concept:RQNWIZPPADIBDY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "39277-51-5", "55624-62-9", "7440-38-2", "7784-42-1" ], "formula": "As", "inchi": "InChI=1S/As", "iupacName": "Arsenic", "pubchem": "5359596", "smiles": "[As]", "inchikey": "RQNWIZPPADIBDY-UHFFFAOYSA-N", "comment": [ "VLAREM II bijlage 4.4.2", "VLAR (D2) 'arseen'", "VLAR II (D5) 'arseen en arseenverbindingen, uitgedrukt als arseen (As)'", "VLAR II bijl. 4.4.2 'arseen en zijn verbindingen, uitgedrukt in As'", "VLAR III (D3) 'Arseen en de verbindingen daarvan, uitgedrukt als arseen (As)'", "VLAR III (D3) 'AsH3'", "VLAR III (D3, diverse art) 'As'", "VLAR bijl. II 2.5.8 'arseen'" ], "seeAlso": "compound:5359596", "altLabel": "arseen (As)", "closeMatch": [ "wise:CAS_7440-38-2", "concept:RQNWIZPPADIBDY-UHFFFAOYSA-N" ], "definition": "arseen en arseenverbindingen, uitgedrukt als arseen (As)", "exactMatch": [ "wise:CAS_7440-38-2", "concept:RQNWIZPPADIBDY-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_7440-38-2", "concept:RQNWIZPPADIBDY-UHFFFAOYSA-N" ], "notation": "As", "note": "arseen en arseenverbindingen, uitgedrukt als arseen (As)", "prefLabel": "arseen", "semanticRelation": [ "wise:CAS_7440-38-2", "concept:RQNWIZPPADIBDY-UHFFFAOYSA-N" ] }, { "id": "concept:RQNWIZPPADIBDY-YPZZEJLDSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15422-59-0", "formula": "As", "inchi": "InChI=1S/As/i1-2", "iupacName": "arsenic-73", "pubchem": "6336622", "smiles": "[As]", "inchikey": "RQNWIZPPADIBDY-YPZZEJLDSA-N", "seeAlso": "compound:6336622", "inScheme": "conceptscheme:chemische_stof", "notation": "As73", "prefLabel": "arseen 73" }, { "id": "concept:RQOIAWYOVOXMST-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "168316-95-8", "formula": "C42H71NO9", "inchi": "InChI=1S/C42H71NO9/c1-10-27-12-11-13-35(52-38-17-16-34(43(5)6)25(4)49-38)24(3)39(45)33-21-31-29(32(33)22-37(44)51-27)15-14-26-19-28(20-30(26)31)50-36-18-23(2)40(46-7)42(48-9)41(36)47-8/h23-36,38,40-42H,10-22H2,1-9H3", "iupacName": "15-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-7-(2,3,4-trimethoxy-5-methylcyclohexyl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosane-13,21-dione", "pubchem": "91782", "smiles": "CCC1CCCC(C(C(=O)C2CC3C(C2CC(=O)O1)CCC4C3CC(C4)OC5CC(C(C(C5OC)OC)OC)C)C)OC6CCC(C(O6)C)N(C)C", "inchikey": "RQOIAWYOVOXMST-UHFFFAOYSA-N", "seeAlso": "compound:91782", "inScheme": "conceptscheme:chemische_stof", "notation": "spinsd", "prefLabel": "spinosad" }, { "id": "concept:RQVGAIADHNPSME-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2642-71-9", "formula": "C12H16N3O3PS2", "inchi": "InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3", "iupacName": "3-(diethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one", "pubchem": "17531", "smiles": "CCOP(=S)(OCC)SCN1C(=O)C2=CC=CC=C2N=N1", "inchikey": "RQVGAIADHNPSME-UHFFFAOYSA-N", "seeAlso": "compound:17531", "altLabel": "azinfos-ethyl", "closeMatch": [ "wise:CAS_2642-71-9", "concept:RQVGAIADHNPSME-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_2642-71-9", "concept:RQVGAIADHNPSME-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_2642-71-9", "concept:RQVGAIADHNPSME-UHFFFAOYSA-N" ], "notation": "C2yazfs", "prefLabel": "ethylazinfos", "semanticRelation": [ "wise:CAS_2642-71-9", "concept:RQVGAIADHNPSME-UHFFFAOYSA-N" ] }, { "id": "concept:RQVYBGPQFYCBGX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "834-12-8", "formula": "C9H17N5S", "inchi": "InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)", "iupacName": "N'-ethyl-6-methylsulfanyl-N-propan-2-yl-1,3,5-triazine-2,4-diamine", "pubchem": "13263", "smiles": "CCNC1=NC(=NC(=N1)SC)NC(C)C", "inchikey": "RQVYBGPQFYCBGX-UHFFFAOYSA-N", "seeAlso": "compound:13263", "closeMatch": [ "wise:CAS_834-12-8", "concept:RQVYBGPQFYCBGX-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_834-12-8", "concept:RQVYBGPQFYCBGX-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_834-12-8", "concept:RQVYBGPQFYCBGX-UHFFFAOYSA-N" ], "notation": "amtn", "prefLabel": "ametryn", "semanticRelation": [ "wise:CAS_834-12-8", "concept:RQVYBGPQFYCBGX-UHFFFAOYSA-N" ] }, { "id": "concept:RRAFCDWBNXTKKO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "97-53-0", "formula": "C10H12O2", "inchi": "InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3", "iupacName": "2-Methoxy-4-prop-2-enylphenol", "pubchem": "3314", "smiles": "COC1=C(C=CC(=C1)CC=C)O", "inchikey": "RRAFCDWBNXTKKO-UHFFFAOYSA-N", "seeAlso": "compound:3314", "inScheme": "conceptscheme:chemische_stof", "notation": "eugnl", "prefLabel": "eugenol" }, { "id": "concept:RRAMGCGOFNQTLD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "133394-59-9", "243121-01-9", "280144-19-6", "53192-27-1", "57350-77-3", "63525-90-6", "66368-96-5", "822-06-0", "88357-62-4" ], "formula": "C8H12N2O2", "inchi": "InChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2", "iupacName": "1,6-Diisocyanatohexane", "pubchem": "13192", "smiles": "C(CCCN=C=O)CCN=C=O", "inchikey": "RRAMGCGOFNQTLD-UHFFFAOYSA-N", "seeAlso": "compound:13192", "inScheme": "conceptscheme:chemische_stof", "notation": "HxC1yeDiCN", "prefLabel": "hexamethyleendiisocyanaat" }, { "id": "concept:RRJUYQOFOMFVQS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "54686-91-8", "634-67-3" ], "formula": "C6H4Cl3N", "inchi": "InChI=1S/C6H4Cl3N/c7-3-1-2-4(10)6(9)5(3)8/h1-2H,10H2", "iupacName": "2,3,4-TRICHLOROANILINE", "pubchem": "12464", "smiles": "C1=CC(=C(C(=C1N)Cl)Cl)Cl", "inchikey": "RRJUYQOFOMFVQS-UHFFFAOYSA-N", "seeAlso": "compound:12464", "inScheme": "conceptscheme:chemische_stof", "notation": "234TClAn", "prefLabel": "2,3,4-trichlooraniline" }, { "id": "concept:RRKTZKIUPZVBMF-PLNGPGDESA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "101324-32-7", "193198-03-7", "357-57-3", "54193-32-7", "70206-61-0" ], "formula": "C23H26N2O4", "inchi": 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"pubchem": "3032832", "smiles": "CCCCCCCCCC1=CC=CC=C1OCCOCCO", "inchikey": "RRLGETDMEIMLQU-UHFFFAOYSA-N", "seeAlso": "compound:3032832", "inScheme": "conceptscheme:chemische_stof", "notation": "NPEO2", "prefLabel": "nonylfenoldiethoxylaat" }, { "id": "concept:RROQIUMZODEXOR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "26644-46-2", "36660-66-9", "37273-84-0" ], "formula": "C10H14Cl6N4O2", "inchi": "InChI=1S/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22)", "iupacName": "N-[2,2,2-trichloro-1-[4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]ethyl]formamide", "pubchem": "33565", "smiles": "C1CN(CCN1C(C(Cl)(Cl)Cl)NC=O)C(C(Cl)(Cl)Cl)NC=O", "inchikey": "RROQIUMZODEXOR-UHFFFAOYSA-N", "seeAlso": "compound:33565", "inScheme": "conceptscheme:chemische_stof", "notation": "Tfrne", "prefLabel": "triforine" }, { "id": "concept:RRPCXIBGXYGQNC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "4537-15-9", "formula": "C17H28", "inchi": "InChI=1S/C17H28/c1-3-5-7-9-13-16(12-6-4-2)17-14-10-8-11-15-17/h8,10-11,14-16H,3-7,9,12-13H2,1-2H3", "iupacName": "undecan-5-ylbenzene", "pubchem": "20661", "smiles": "CCCCCCC(CCCC)C1=CC=CC=C1", "inchikey": "RRPCXIBGXYGQNC-UHFFFAOYSA-N", "seeAlso": "compound:20661", "inScheme": "conceptscheme:chemische_stof", "notation": "1C4yC7yBen", "prefLabel": "1-(butylheptyl)-benzeen" }, { "id": "concept:RRRXPPIDPYTNJG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "754-91-6", "formula": "C8H2F17NO2S", "inchi": "InChI=1S/C8H2F17NO2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28)", "iupacName": "1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide", "pubchem": "69785", "smiles": 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"concept:RRVIAQKBTUQODI-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_18691-97-9", "concept:RRVIAQKBTUQODI-UHFFFAOYSA-N" ], "notation": "metbtazrn", "prefLabel": "metabenzthiazuron", "semanticRelation": [ "wise:CAS_18691-97-9", "concept:RRVIAQKBTUQODI-UHFFFAOYSA-N" ] }, { "id": "concept:RRXOSDMYCQSQHB-MRYPCDLHSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "57-62-5", "64-72-2" ], "formula": "C22H24Cl2N2O8", "inchi": "InChI=1S/C22H23ClN2O8.ClH/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h4-5,7-8,15,26-27,31-33H,6,24H2,1-3H3;1H/b20-13-;/t7-,8-,15-,21-,22-;/m0./s1", "iupacName": "(2Z,4S,4aS,5aS,6S,12aS)-2-(amino-hydroxymethylidene)-7-chloro-4-dimethylamino-6,10,11,12a-tetrahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione hydrochloride", "pubchem": "5282486", "smiles": "CC1(C2CC3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)N(C)C)O.Cl", "inchikey": "RRXOSDMYCQSQHB-MRYPCDLHSA-N", "seeAlso": "compound:5282486", "altLabel": "chloortetracycline", "inScheme": "conceptscheme:chemische_stof", "notation": [ "ClT4ccnHCl", "ClT4ccne" ], "prefLabel": "chloortetracycline hydrochloride" }, { "id": "concept:RRZXIRBKKLTSOM-XPNPUAGNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "65195-55-3", "formula": "C48H72O14", "inchi": "InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1", "iupacName": "(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one", "pubchem": "6434889", "smiles": "CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C", "inchikey": "RRZXIRBKKLTSOM-XPNPUAGNSA-N", "seeAlso": "compound:6434889", "altLabel": "avermectin b1a", "inScheme": "conceptscheme:chemische_stof", "notation": "acmtnB1a", "prefLabel": "avermectin B1a" }, { "id": "concept:RSJKGSCJYJTIGS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1120-21-4", "61193-21-3" ], "formula": "C11H24", "inchi": "InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3", "iupacName": "Undecane", 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"dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "36209-71-9", "formula": "C12H15NO3", "inchi": "InChI=1S/C12H15NO3/c1-8(13-9(2)14)5-10-3-4-11-12(6-10)16-7-15-11/h3-4,6,8H,5,7H2,1-2H3,(H,13,14)", "iupacName": "N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]acetamide", "pubchem": "297310", "smiles": "CC(CC1=CC2=C(C=C1)OCO2)NC(=O)C", "inchikey": "RSXXYTIHSOOFBG-UHFFFAOYSA-N", "seeAlso": "compound:297310", "altLabel": "N-acetyl-3,4-methyleendioxyamfetamine", "inScheme": "conceptscheme:chemische_stof", "notation": "Nact34C1yeDO", "prefLabel": "n-acetyl-3,4-methyleendioxyamfetamine" }, { "id": "concept:RTAQQCXQSZGOHL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11147-83-4", "12718-64-8", "12794-00-2", "14067-04-0", "182260-48-6", "195161-81-0", "37246-34-7", "37246-36-9", "37246-37-0", "37261-68-0", "37269-05-9", "37301-57-8", "37333-92-9", "53549-90-9", "54319-51-6", "57854-37-2", "62650-70-8", "67796-94-5", "7440-32-6" ], "formula": "Ti", "inchi": "InChI=1S/Ti", "iupacName": "TITANIUM", "pubchem": "23963", "smiles": "[Ti]", "inchikey": "RTAQQCXQSZGOHL-UHFFFAOYSA-N", "seeAlso": "compound:23963", "altLabel": "titanium", "closeMatch": [ "wise:CAS_7440-32-6", "concept:RTAQQCXQSZGOHL-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_7440-32-6", "concept:RTAQQCXQSZGOHL-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_7440-32-6", "concept:RTAQQCXQSZGOHL-UHFFFAOYSA-N" ], "notation": "Ti", "prefLabel": "titaan", "semanticRelation": [ "wise:CAS_7440-32-6", "concept:RTAQQCXQSZGOHL-UHFFFAOYSA-N" ] }, { "id": "concept:RTCOGUMHFFWOJV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "111991-09-4", "formula": "C15H18N6O6S", "inchi": "InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)", "iupacName": 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"casNumber": [ "52341-67-0", "54910-89-3", "57226-07-0" ], "formula": "C17H18F3NO", "inchi": "InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3", "iupacName": "N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine", "pubchem": "3386", "smiles": "CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F", "inchikey": "RTHCYVBBDHJXIQ-UHFFFAOYSA-N", "seeAlso": "compound:3386", "closeMatch": [ "wise:CAS_54910-89-3", "concept:RTHCYVBBDHJXIQ-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_54910-89-3", "concept:RTHCYVBBDHJXIQ-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_54910-89-3", "concept:RTHCYVBBDHJXIQ-UHFFFAOYSA-N" ], "notation": "fluoxtne", "prefLabel": "fluoxetine", "semanticRelation": [ "wise:CAS_54910-89-3", "concept:RTHCYVBBDHJXIQ-UHFFFAOYSA-N" ] }, { "id": "concept:RTKIYFITIVXBLE-WKWSCTOISA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "58880-19-6", "formula": "C17H22N2O3", "inchi": "InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+", "iupacName": "['7-(4-dimethylaminophenyl)-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide', '(2E,4E)-7-(4-dimethylaminophenyl)-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide']", "pubchem": "6376322", "smiles": "CC(C=C(C)C=CC(=O)NO)C(=O)C1=CC=C(C=C1)N(C)C", "inchikey": "RTKIYFITIVXBLE-WKWSCTOISA-N", "seeAlso": "compound:6376322", "altLabel": "trichostatin a", "inScheme": "conceptscheme:chemische_stof", "notation": "TcstnA", "prefLabel": "trichostatin A" }, { "id": "concept:RTKIYNMVFMVABJ-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11004-81-2", "113170-85-7", "130995-49-2", "2141-27-7", "23065-35-2", "25948-50-9", "54-64-8", "77536-61-9", "8030-32-8" ], "formula": "C9H9HgNaO2S", "inchi": "InChI=1S/C7H6O2S.C2H5.Hg.Na/c8-7(9)5-3-1-2-4-6(5)10;1-2;;/h1-4,10H,(H,8,9);1H2,2H3;;/q;;2*+1/p-2", "iupacName": "sodium (2-carboxylatophenyl)sulfanyl-ethylmercury", "pubchem": "5908", "smiles": "CC[Hg+].C1=CC=C(C(=C1)C(=O)[O-])[S-].[Na+]", "inchikey": "RTKIYNMVFMVABJ-UHFFFAOYSA-L", "seeAlso": "compound:5908", "inScheme": "conceptscheme:chemische_stof", "notation": "Namtolt", "prefLabel": "natriummerthiolaat" }, { "id": "concept:RTNLUFLDZOAXIC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2234-13-1", "formula": "C10Cl8", "inchi": "InChI=1S/C10Cl8/c11-3-1-2(5(13)9(17)7(3)15)6(14)10(18)8(16)4(1)12", "iupacName": "1,2,3,4,5,6,7,8-Octachloronaphthalene", "pubchem": "16692", "smiles": "C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=C(C(=C2Cl)Cl)Cl)Cl", "inchikey": "RTNLUFLDZOAXIC-UHFFFAOYSA-N", "seeAlso": "compound:16692", "inScheme": "conceptscheme:chemische_stof", "notation": "OcClNaf", "prefLabel": "octachloornaftaleen" }, { "id": "concept:RTZKZFJDLAIYFH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "60-29-7", "68991-48-0", "69013-19-0", "69227-20-9", "70131-58-7", "71011-10-4", "74446-43-8", "7578-39-4" ], "formula": "C4H10O", "inchi": "InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3", "iupacName": "Ethoxyethane", "pubchem": "3283", "smiles": "CCOCC", "inchikey": "RTZKZFJDLAIYFH-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2", "seeAlso": "compound:3283", "altLabel": "diethylether", "inScheme": "conceptscheme:chemische_stof", "notation": "DC2yEtr", "prefLabel": "di-ethylether" }, { "id": "concept:RTZZCYNQPHTPPL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "554-84-7", "formula": "C6H5NO3", "inchi": "InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H", "iupacName": "3-Nitrophenol", "pubchem": "11137", "smiles": "C1=CC(=CC(=C1)O)[N+](=O)[O-]", "inchikey": "RTZZCYNQPHTPPL-UHFFFAOYSA-N", "seeAlso": "compound:11137", "inScheme": "conceptscheme:chemische_stof", "notation": "3NO2Fol", "prefLabel": "3-nitrofenol" }, { "id": "concept:RUCAXVJJQQJZGU-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "81591-81-3", "87090-28-6" ], "formula": "C6H16NO5PS", "inchi": "InChI=1S/C3H8NO5P.C3H9S/c5-3(6)1-4-2-10(7,8)9;1-4(2)3/h4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;+1/p-1", "iupacName": "2-(phosphonomethylamino)acetate; trimethylsulfanium", "pubchem": "105048", "smiles": "C[S+](C)C.C(C(=O)[O-])NCP(=O)(O)O", "inchikey": "RUCAXVJJQQJZGU-UHFFFAOYSA-M", "seeAlso": "compound:105048", "inScheme": "conceptscheme:chemische_stof", "notation": "glyfsTmsm", "prefLabel": "glyfosaat-trimesium" }, { "id": "concept:RUDINRUXCKIXAJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "376-06-7", "formula": "C14HF27O2", "inchi": "InChI=1S/C14HF27O2/c15-2(16,1(42)43)3(17,18)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)41/h(H,42,43)", "iupacName": "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptacosafluorotetradecanoic acid", "pubchem": "67822", "smiles": "C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O", "inchikey": "RUDINRUXCKIXAJ-UHFFFAOYSA-N", "seeAlso": "compound:67822", "altLabel": [ "perfluor-n-tetradecaanzuur (pfteda)", "perfluortetradecaanzuur" ], "inScheme": "conceptscheme:chemische_stof", "notation": "PFTeDA", "prefLabel": "perfluor-n-tetradecaanzuur" }, { "id": "concept:RUELTTOHQODFPA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "110839-12-8", "137091-34-0", "168753-74-0", "9017-01-0", "91-08-7" ], "formula": "C9H6N2O2", "inchi": "InChI=1S/C9H6N2O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2-4H,1H3", "iupacName": "1,3-Diisocyanato-2-methylbenzene", "pubchem": "7040", "smiles": "CC1=C(C=CC=C1N=C=O)N=C=O", "inchikey": "RUELTTOHQODFPA-UHFFFAOYSA-N", "seeAlso": "compound:7040", "inScheme": "conceptscheme:chemische_stof", "notation": "26TolDiCN", "prefLabel": "2,6-tolueendiisocyanaat" }, { "id": "concept:RUETVLNXAGWCDS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "42019-78-3", "formula": "C13H9ClO2", "inchi": "InChI=1S/C13H9ClO2/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,15H", "iupacName": "(4-chlorophenyl)-(4-hydroxyphenyl)methanone", "pubchem": "123504", "smiles": "C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)Cl)O", "inchikey": "RUETVLNXAGWCDS-UHFFFAOYSA-N", "seeAlso": "compound:123504", "inScheme": "conceptscheme:chemische_stof", "notation": "4Cl4HOxbzfnn", "prefLabel": "4-chloor-4'-hydroxybenzofenon" }, { "id": "concept:RUFPHBVGCFYCNW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12262-09-8", "134-32-7", "25168-10-9" ], "formula": "C10H9N", "inchi": "InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2", "iupacName": "naphthalen-1-amine", "pubchem": "8640", "smiles": "C1=CC=C2C(=C1)C=CC=C2N", "inchikey": "RUFPHBVGCFYCNW-UHFFFAOYSA-N", "seeAlso": "compound:8640", "inScheme": "conceptscheme:chemische_stof", "notation": "1AoNaf", "prefLabel": "1-aminonaftaleen" }, { "id": "concept:RUIFULUFLANOCI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "618-85-9", "formula": "C7H6N2O4", "inchi": "InChI=1S/C7H6N2O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3", "iupacName": "1-Methyl-3,5-dinitrobenzene", "pubchem": "12067", "smiles": "CC1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]", "inchikey": "RUIFULUFLANOCI-UHFFFAOYSA-N", "seeAlso": "compound:12067", "inScheme": "conceptscheme:chemische_stof", "notation": "35DNO2Tol", "prefLabel": "3,5-dinitrotolueen" }, { "id": "concept:RUKISNQKOIKZGT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "119-75-5", "formula": "C12H10N2O2", "inchi": "InChI=1S/C12H10N2O2/c15-14(16)12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h1-9,13H", "iupacName": "['N-hydroxy-2-(phenylamino)benzeneamine oxide', 'N-oxido-N-[2-(phenylamino)phenyl]hydroxylamine', '2-Nitro-N-phenylaniline']", "pubchem": "8407", "smiles": "C1=CC=C(C=C1)NC2=CC=CC=C2[N+](=O)[O-]", "inchikey": "RUKISNQKOIKZGT-UHFFFAOYSA-N", "seeAlso": "compound:8407", "inScheme": "conceptscheme:chemische_stof", "notation": "2NO2DFyAe", "prefLabel": "2-nitrodifenylamine" }, { "id": "concept:RULKYXXCCZZKDZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "25167-83-3", "4901-51-3" ], "formula": "C6H2Cl4O", "inchi": "InChI=1S/C6H2Cl4O/c7-2-1-3(11)5(9)6(10)4(2)8/h1,11H", "iupacName": "2,3,4,5-TETRACHLOROPHENOL", "pubchem": "21013", "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)O", "inchikey": "RULKYXXCCZZKDZ-UHFFFAOYSA-N", "seeAlso": "compound:21013", "closeMatch": [ "wise:CAS_4901-51-3", "concept:RULKYXXCCZZKDZ-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_4901-51-3", "concept:RULKYXXCCZZKDZ-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_4901-51-3", "concept:RULKYXXCCZZKDZ-UHFFFAOYSA-N" ], "notation": "2345T4ClFol", "prefLabel": "2,3,4,5-tetrachloorfenol", "semanticRelation": [ "wise:CAS_4901-51-3", "concept:RULKYXXCCZZKDZ-UHFFFAOYSA-N" ] }, { "id": "concept:RUPBZQFQVRMKDG-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "126851-24-9", "154765-32-9", "7173-51-5" ], "formula": "C22H48ClN", "inchi": "InChI=1S/C22H48N.ClH/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;/h5-22H2,1-4H3;1H/q+1;/p-1", "iupacName": "didecyl-dimethylazanium chloride", "pubchem": "23558", "smiles": "CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.[Cl-]", "inchikey": "RUPBZQFQVRMKDG-UHFFFAOYSA-M", "seeAlso": "compound:23558", "inScheme": "conceptscheme:chemische_stof", "notation": "DDMAC", "prefLabel": "didecyldimethylammoniumchloride" }, { "id": "concept:RUVINXPYWBROJD-ONEGZZNKSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "104-46-1", "109957-71-3", "12002-40-3", "4180-23-8", "50770-19-9", "57131-42-7", "8022-08-0" ], "formula": "C10H12O", "inchi": "InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+", "iupacName": "['1-methoxy-4-[(E)-prop-1-enyl]benzene', '1-methoxy-4-prop-1-enylbenzene']", "pubchem": "637563", "smiles": "CC=CC1=CC=C(C=C1)OC", "inchikey": "RUVINXPYWBROJD-ONEGZZNKSA-N", "seeAlso": "compound:637563", "inScheme": "conceptscheme:chemische_stof", "notation": "1C1ox41C3yeb", "prefLabel": "1-methoxy-4-(1-propenyl)benzeen" }, { "id": "concept:RUYUCCQRWINUHE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "29082-74-4", "62601-62-1" ], "formula": "C8Cl8", "inchi": "InChI=1S/C8Cl8/c9-2-1(4(11)8(15)16)3(10)6(13)7(14)5(2)12", "iupacName": "1,2,3,4,5-pentachloro-6-(1,2,2-trichloroethenyl)benzene", "pubchem": "34466", "smiles": "C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C(=C(Cl)Cl)Cl", "inchikey": "RUYUCCQRWINUHE-UHFFFAOYSA-N", "seeAlso": "compound:34466", "inScheme": "conceptscheme:chemische_stof", "notation": "OcClsrn", "prefLabel": "octachloorstyreen" }, { "id": "concept:RUZMUTWCUZLWQU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1707-71-7", "27194-63-4" ], "formula": "C4H12O7P2", "inchi": "InChI=1S/C4H12O7P2/c1-3-9-12(5,6)11-13(7,8)10-4-2/h3-4H2,1-2H3,(H,5,6)(H,7,8)", "iupacName": "(ethoxy-hydroxyphosphoryl) ethyl hydrogen phosphate", "pubchem": "117947", "smiles": "CCOP(=O)(O)OP(=O)(O)OCC", "inchikey": "RUZMUTWCUZLWQU-UHFFFAOYSA-N", "seeAlso": "compound:117947", "inScheme": "conceptscheme:chemische_stof", "notation": "DC2yzrprPO4", "prefLabel": "diethylzuur pyrofosfaat" }, { "id": "concept:RVMKCACFKFAJPS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "39492-90-5", "formula": "C6HF11O6", "inchi": "InChI=1S/C6HF11O6/c7-2(8,1(18)19)20-4(12,13)22-6(16,17)23-5(14,15)21-3(9,10)11/h(H,18,19)", "iupacName": "2-[[[difluoro(trifluoromethoxy)methoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroacetic acid", "pubchem": "57358057", "smiles": "C(=O)(C(OC(OC(OC(OC(F)(F)F)(F)F)(F)F)(F)F)(F)F)O", "inchikey": "RVMKCACFKFAJPS-UHFFFAOYSA-N", "seeAlso": "compound:57358057", "inScheme": "conceptscheme:chemische_stof", "notation": "PFO4DA", "prefLabel": "perfluor-3,5,7,9-tetraoxadecaanzuur" }, { "id": "concept:RVULBHWZFCBODE-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "62476-59-9", "63748-59-4", "94128-03-7" ], "formula": "C14H6ClF3NNaO5", "inchi": "InChI=1S/C14H7ClF3NO5.Na/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21;/h1-6H,(H,20,21);/q;+1/p-1", "iupacName": "sodium 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate", "pubchem": "44072", "smiles": "C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)[O-].[Na+]", "inchikey": "RVULBHWZFCBODE-UHFFFAOYSA-M", "seeAlso": "compound:44072", "inScheme": "conceptscheme:chemische_stof", "notation": "acFfNazt", "prefLabel": "acifluorfen-natriumzout" }, { "id": "concept:RWCCWEUUXYIKHB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "119-61-9", "formula": "C13H10O", "inchi": "InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H", "iupacName": "di(phenyl)methanone", "pubchem": "3102", "smiles": "C1=CC=C(C=C1)C(=O)C2=CC=CC=C2", "inchikey": "RWCCWEUUXYIKHB-UHFFFAOYSA-N", "seeAlso": "compound:3102", "inScheme": "conceptscheme:chemische_stof", "notation": "benzfnn", "prefLabel": "benzofenon" }, { "id": "concept:RWGFKTVRMDUZSP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "105270-05-1", "11120-46-0", "117079-77-3", "120037-99-2", "12627-11-1", "144637-93-4", "172641-48-4", "172867-64-0", "39470-87-6", "40494-15-3", "51609-83-7", "51609-87-1", "52932-49-7", "53112-49-5", "53986-84-8", "54596-41-7", "55128-06-8", "55465-00-4", "56451-72-0", "56748-62-0", "57657-06-4", "58033-91-3", "60120-16-3", "60328-46-3", "60880-98-0", "61584-89-2", "61584-90-5", "63849-49-0", "68333-89-1", "68411-37-0", "68553-94-6", "81834-12-0", "86090-91-7", "9044-64-8", "9055-91-8", "98-82-8", "98444-30-5" ], "formula": "C9H12", "inchi": "InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3", "iupacName": "cumene", "pubchem": "7406", "smiles": "CC(C)C1=CC=CC=C1", "inchikey": "RWGFKTVRMDUZSP-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2", "seeAlso": "compound:7406", "altLabel": [ "isopropylbenzeen (cumeen)", "isopropylbenzeen" ], "closeMatch": [ "wise:CAS_98-82-8", "concept:RWGFKTVRMDUZSP-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_98-82-8", "concept:RWGFKTVRMDUZSP-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_98-82-8", "concept:RWGFKTVRMDUZSP-UHFFFAOYSA-N" ], "notation": "cumn", "prefLabel": "cumeen", "semanticRelation": [ "wise:CAS_98-82-8", "concept:RWGFKTVRMDUZSP-UHFFFAOYSA-N" ] }, { "id": "concept:RWLALWYNXFYRGW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1321-34-2", "94-96-2" ], "formula": "C8H18O2", "inchi": "InChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3", "iupacName": "2-Ethylhexane-1,3-diol", "pubchem": "7211", "smiles": "CCCC(C(CC)CO)O", "inchikey": "RWLALWYNXFYRGW-UHFFFAOYSA-N", "seeAlso": "compound:7211", "inScheme": "conceptscheme:chemische_stof", "notation": "C2yC6aDol", "prefLabel": "ethylhexaandiol" }, { "id": "concept:RWNKSTSCBHKHTB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "87-68-3", "formula": "C4Cl6", "inchi": "InChI=1S/C4Cl6/c5-1(3(7)8)2(6)4(9)10", "iupacName": "1,1,2,3,4,4-hexachlorobuta-1,3-diene", "pubchem": "6901", "smiles": "C(=C(Cl)Cl)(C(=C(Cl)Cl)Cl)Cl", "inchikey": "RWNKSTSCBHKHTB-UHFFFAOYSA-N", "seeAlso": "compound:6901", "altLabel": "hexachloorbutadieen", "closeMatch": [ "wise:CAS_87-68-3", "concept:RWNKSTSCBHKHTB-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_87-68-3", "concept:RWNKSTSCBHKHTB-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_87-68-3", "concept:RWNKSTSCBHKHTB-UHFFFAOYSA-N" ], "notation": "HxClbtDen", "prefLabel": "hexachloorbutadieen (hcbd)", "semanticRelation": [ "wise:CAS_87-68-3", "concept:RWNKSTSCBHKHTB-UHFFFAOYSA-N" ] }, { "id": "concept:RWNUSVWFHDHRCJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "5131-66-8", "formula": "C7H16O2", "inchi": "InChI=1S/C7H16O2/c1-3-4-5-9-6-7(2)8/h7-8H,3-6H2,1-2H3", "iupacName": "1-Butoxypropan-2-ol", "pubchem": "21210", "smiles": "CCCCOCC(C)O", "inchikey": "RWNUSVWFHDHRCJ-UHFFFAOYSA-N", "seeAlso": "compound:21210", "inScheme": "conceptscheme:chemische_stof", "notation": "1C4ox2C3ol", "prefLabel": "1-butoxy-2-propanol" }, { "id": "concept:RWPICVVBGZBXNA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "144981-82-8", "6422-86-2" ], "formula": "C24H38O4", "inchi": "InChI=1S/C24H38O4/c1-5-9-11-19(7-3)17-27-23(25)21-13-15-22(16-14-21)24(26)28-18-20(8-4)12-10-6-2/h13-16,19-20H,5-12,17-18H2,1-4H3", "iupacName": "bis(2-ethylhexyl) benzene-1,4-dicarboxylate", "pubchem": "22932", "smiles": "CCCCC(CC)COC(=O)C1=CC=C(C=C1)C(=O)OCC(CC)CCCC", "inchikey": "RWPICVVBGZBXNA-UHFFFAOYSA-N", "seeAlso": "compound:22932", "inScheme": "conceptscheme:chemische_stof", "notation": "DEHTP", "prefLabel": "bis(2-ethylhexyl)tereftalaat" }, { "id": "concept:RWSOTUBLDIXVET-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11144-15-3", "12673-82-4", "12684-31-0", "12767-24-7", "13465-07-1", "56449-52-6", "56591-09-4", "56645-30-8", "57035-13-9", "63705-05-5", "7783-06-4", "8050-82-6", "81032-32-8" ], "formula": "H2S", "inchi": "InChI=1S/H2S/h1H2", "iupacName": "hydrogen sulfide", "pubchem": "402", "smiles": "S", "inchikey": "RWSOTUBLDIXVET-UHFFFAOYSA-N", "comment": [ "VLAR II Art. 5.7.14.1", "VLAR II Art. 5.28.3.5.1 'H2S'", "VLAR III (D3) 'zwavelwaterstof'", "VLAR III (D3, diverse art) 'H2S' en 'H2S-gehalte'", "VLAREM II bijlage 4.4.2 'zwavelwaterstof'" ], "seeAlso": "compound:402", "altLabel": [ "octylzwavel", "waterstofsulfide (H2S)" ], "closeMatch": [ "wise:CAS_7783-06-4", "concept:RWSOTUBLDIXVET-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_7783-06-4", "concept:RWSOTUBLDIXVET-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_7783-06-4", "concept:RWSOTUBLDIXVET-UHFFFAOYSA-N" ], "notation": [ "H2S", "S8" ], "prefLabel": "waterstofsulfide", "semanticRelation": [ "wise:CAS_7783-06-4", "concept:RWSOTUBLDIXVET-UHFFFAOYSA-N" ] }, { "id": "concept:RWTNPBWLLIMQHL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "159389-12-5", "76815-58-2", "83799-24-0" ], "formula": "C32H39NO4", "inchi": "InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)", "iupacName": "2-[4-[1-hydroxy-4-[4-[hydroxy-di(phenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid", "pubchem": "3348", "smiles": "CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O", "inchikey": "RWTNPBWLLIMQHL-UHFFFAOYSA-N", "seeAlso": "compound:3348", "inScheme": "conceptscheme:chemische_stof", "notation": "fexfndne", "prefLabel": "fexofenadine" }, { "id": "concept:RXDMAYSSBPYBFW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "104030-54-8", "formula": "C15H18Cl3NO", "inchi": "InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)", "iupacName": "2,2-dichloro-N-[1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropane-1-carboxamide", "pubchem": "153847", "smiles": "CCC1(C(C1(Cl)Cl)C)C(=O)NC(C)C2=CC=C(C=C2)Cl", "inchikey": "RXDMAYSSBPYBFW-UHFFFAOYSA-N", "seeAlso": "compound:153847", "inScheme": "conceptscheme:chemische_stof", "notation": "carppAd", "prefLabel": "carpropamide" }, { "id": "concept:RXPQRKFMDQNODS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "513-08-6", "formula": "C9H21O4P", "inchi": "InChI=1S/C9H21O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3", "iupacName": "Tripropyl phosphate", "pubchem": "10546", "smiles": "CCCOP(=O)(OCCC)OCCC", "inchikey": "RXPQRKFMDQNODS-UHFFFAOYSA-N", "seeAlso": "compound:10546", "inScheme": "conceptscheme:chemische_stof", "notation": "TC3yPO4", "prefLabel": "tripropylfosfaat" }, { "id": "concept:RXUSYFJGDZFVND-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "189-64-0", "58615-36-4" ], "formula": "C24H14", "inchi": "InChI=1S/C24H14/c1-3-7-19-15(5-1)13-17-9-12-22-20-8-4-2-6-16(20)14-18-10-11-21(19)23(17)24(18)22/h1-14H", "iupacName": "hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene", "pubchem": "9108", "smiles": "C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC6=CC=CC=C56)C=C3", "inchikey": "RXUSYFJGDZFVND-UHFFFAOYSA-N", "seeAlso": "compound:9108", "inScheme": "conceptscheme:chemische_stof", "notation": "DBahP", "prefLabel": "dibenzo(a,h)pyreen" }, { "id": "concept:RXVCHKFNBPFYCC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3053-85-8", "formula": "C9H12N2O5S", "inchi": "InChI=1S/C9H12N2O5S/c1-9(2)4(7(14)15)11-5(17-9)3(6(12)13)10-8(11)16/h3-5H,1-2H3,(H,10,16)(H,12,13)(H,14,15)", "iupacName": "2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylic acid", "pubchem": "6451507", "smiles": "CC1(C(N2C(S1)C(NC2=O)C(=O)O)C(=O)O)C", "inchikey": "RXVCHKFNBPFYCC-UHFFFAOYSA-N", "seeAlso": "compound:6451507", "inScheme": "conceptscheme:chemische_stof", "notation": "8-HPA", "prefLabel": "8-hydroxypennelic acid" }, { "id": "concept:RXXCIBALSKQCAE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "122-73-6", "formula": "C12H18O", "inchi": "InChI=1S/C12H18O/c1-11(2)8-9-13-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3", "iupacName": "3-methylbutoxymethylbenzene", "pubchem": "31227", "smiles": "CC(C)CCOCC1=CC=CC=C1", "inchikey": "RXXCIBALSKQCAE-UHFFFAOYSA-N", "seeAlso": "compound:31227", "inScheme": "conceptscheme:chemische_stof", "notation": "benziC5yEtr", "prefLabel": "benzylisopentylether" }, { "id": "concept:RXZBMPWDPOLZGW-KMAKEOJNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "80214-83-1", "formula": "C41H76N2O15", "inchi": "InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23?,24+,25+,26-,27?,28?,29-,30?,32?,33+,34-,35?,36-,38?,39-,40?,41-/m1/s1", "iupacName": "(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-(4-dimethylamino-3-hydroxy-6-methyloxan-2-yl)oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecan-2-one", "pubchem": "9567573", "smiles": "CCC1C(C(C(C(=NOCOCCOC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O", "inchikey": "RXZBMPWDPOLZGW-KMAKEOJNSA-N", "seeAlso": "compound:9567573", "inScheme": "conceptscheme:chemische_stof", "notation": "roxtmcne", "prefLabel": "roxitromycine" }, { "id": "concept:RYAUSSKQMZRMAI-ALOPSCKCSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "67564-91-4", "76492-89-2" ], "formula": "C20H33NO", "inchi": "InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+", "iupacName": "(2R,6S)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine", "pubchem": "93365", "smiles": "CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C", "inchikey": "RYAUSSKQMZRMAI-ALOPSCKCSA-N", "seeAlso": "compound:93365", "inScheme": "conceptscheme:chemische_stof", "notation": "fenppmf", "prefLabel": "fenpropimorf" }, { "id": "concept:RYFZYYUIAZYQLC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "20434-91-7", "594-42-3" ], "formula": "CCl4S", "inchi": "InChI=1S/CCl4S/c2-1(3,4)6-5", "iupacName": "trichloromethyl thiohypochlorite", "pubchem": "11666", "smiles": "C(SCl)(Cl)(Cl)Cl", "inchikey": "RYFZYYUIAZYQLC-UHFFFAOYSA-N", "seeAlso": "compound:11666", "inScheme": "conceptscheme:chemische_stof", "notation": "perClC1ymctn", "prefLabel": "perchloormethylmercaptan" }, { "id": "concept:RYGMFSIKBFXOCR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "133353-46-5", "133353-47-6", "195161-80-9", "65555-90-0", "72514-83-1", "7440-50-8" ], "formula": "Cu", "inchi": "InChI=1S/Cu", "iupacName": "Copper", "pubchem": "23978", "smiles": "[Cu]", "inchikey": "RYGMFSIKBFXOCR-UHFFFAOYSA-N", "seeAlso": "compound:23978", "closeMatch": [ "wise:CAS_7440-50-8", "concept:RYGMFSIKBFXOCR-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_7440-50-8", "concept:RYGMFSIKBFXOCR-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_7440-50-8", "concept:RYGMFSIKBFXOCR-UHFFFAOYSA-N" ], "notation": "Cu", "prefLabel": "koper", "semanticRelation": [ "wise:CAS_7440-50-8", "concept:RYGMFSIKBFXOCR-UHFFFAOYSA-N" ] }, { "id": "concept:RYHBNJHYFVUHQT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "123-91-1", "28347-88-8", "28347-91-3", "39449-24-6", "54841-74-6" ], "formula": "C4H8O2", "inchi": "InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2", "iupacName": "1,4-Dioxane", "pubchem": "31275", "smiles": "C1COCCO1", "inchikey": "RYHBNJHYFVUHQT-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2", "seeAlso": "compound:31275", "closeMatch": [ "wise:CAS_123-91-1", "concept:RYHBNJHYFVUHQT-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_123-91-1", "concept:RYHBNJHYFVUHQT-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_123-91-1", "concept:RYHBNJHYFVUHQT-UHFFFAOYSA-N" ], "notation": "14DOxan", "prefLabel": "1,4-dioxaan", "semanticRelation": [ "wise:CAS_123-91-1", "concept:RYHBNJHYFVUHQT-UHFFFAOYSA-N" ] }, { "id": "concept:RYLHNOVXKPXDIP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "101463-69-8", "formula": "C21H11ClF6N2O3", "inchi": "InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)", "iupacName": "N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]carbamoyl]-2,6-difluorobenzamide", "pubchem": "91766", 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"conceptscheme:chemische_stof", "notation": "simvstne", "prefLabel": "simvastatine" }, { "id": "concept:RYXHOMYVWAEKHL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "31665-25-5", "7440-68-8", "76971-83-0" ], "formula": "At", "inchi": "InChI=1S/At", "iupacName": "astatine", "pubchem": "5460479", "smiles": "[At]", "inchikey": "RYXHOMYVWAEKHL-UHFFFAOYSA-N", "seeAlso": "compound:5460479", "inScheme": "conceptscheme:chemische_stof", "notation": "At", "prefLabel": "astatium" }, { "id": "concept:RYYVLZVUVIJVGH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "58-08-2", "71701-02-5", "95789-13-2" ], "formula": "C8H10N4O2", "inchi": "InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3", "iupacName": "1,3,7-trimethylpurine-2,6-dione", "pubchem": "2519", "smiles": "CN1C=NC2=C1C(=O)N(C(=O)N2C)C", "inchikey": "RYYVLZVUVIJVGH-UHFFFAOYSA-N", 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"RZJRJXONCZWCBN-UHFFFAOYSA-N", "seeAlso": "compound:11635", "inScheme": "conceptscheme:chemische_stof", "notation": "C18a", "prefLabel": "octadecaan" }, { "id": "concept:RZKKOBGFCAHLCZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "89-61-2", "formula": "C6H3Cl2NO2", "inchi": "InChI=1S/C6H3Cl2NO2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H", "iupacName": "1,4-Dichloro-2-nitrobenzene", "pubchem": "6977", "smiles": "C1=CC(=C(C=C1Cl)[N+](=O)[O-])Cl", "inchikey": "RZKKOBGFCAHLCZ-UHFFFAOYSA-N", "seeAlso": "compound:6977", "closeMatch": [ "wise:CAS_89-61-2", "concept:RZKKOBGFCAHLCZ-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_89-61-2", "concept:RZKKOBGFCAHLCZ-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_89-61-2", "concept:RZKKOBGFCAHLCZ-UHFFFAOYSA-N" ], "notation": "25DClNO2Ben", "prefLabel": "2,5-dichloornitrobenzeen", "semanticRelation": [ "wise:CAS_89-61-2", "concept:RZKKOBGFCAHLCZ-UHFFFAOYSA-N" ] }, { "id": "concept:RZPAKFUAFGMUPI-QESOVKLGSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3922-90-5", "formula": "C35H61NO12", "inchi": "InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35+/m0/s1", "iupacName": "(3R,5S,6S,7R,8S,9R,12R,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-8-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione", "pubchem": "72493", "smiles": "CC1CC(C(C(O1)OC2C(CC3(CO3)C(=O)C(C(C(C(OC(=O)C(C(C2C)OC4CC(C(C(O4)C)O)OC)C)C)C)O)C)C)O)N(C)C", "inchikey": "RZPAKFUAFGMUPI-QESOVKLGSA-N", "seeAlso": "compound:72493", "inScheme": "conceptscheme:chemische_stof", "notation": "oladmcn", "prefLabel": "oleandomycin" }, { "id": "concept:RZVAJINKPMORJF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "103-90-2", "8055-08-1" ], "formula": "C8H9NO2", "inchi": "InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)", "iupacName": "N-(4-Hydroxyphenyl)acetamide", "pubchem": "1983", "smiles": "CC(=O)NC1=CC=C(C=C1)O", "inchikey": "RZVAJINKPMORJF-UHFFFAOYSA-N", "seeAlso": "compound:1983", "inScheme": "conceptscheme:chemische_stof", "notation": "parctml", "prefLabel": "paracetamol" }, { "id": "concept:RZVHIXYEVGDQDX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "790240-52-7", "84-65-1" ], "formula": "C14H8O2", "inchi": "InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H", "iupacName": "anthracene-9,10-dione", "pubchem": "6780", "smiles": "C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O", "inchikey": "RZVHIXYEVGDQDX-UHFFFAOYSA-N", "seeAlso": "compound:6780", "inScheme": "conceptscheme:chemische_stof", "notation": "antcnn", "prefLabel": "antrachinon" }, { "id": "concept:RZXIRSKYBISPGF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "68631-49-2", "formula": "C12H4Br6O", "inchi": "InChI=1S/C12H4Br6O/c13-5-1-9(17)11(3-7(5)15)19-12-4-8(16)6(14)2-10(12)18/h1-4H", "iupacName": "1,2,4-tribromo-5-(2,4,5-tribromophenoxy)benzene", "pubchem": "155166", "smiles": "C1=C(C(=CC(=C1Br)Br)Br)OC2=CC(=C(C=C2Br)Br)Br", "inchikey": "RZXIRSKYBISPGF-UHFFFAOYSA-N", "seeAlso": "compound:155166", "altLabel": [ "2,2',4,4',5,5'-hexabroomdifenylether (bde153)", "2,2',4,4',5,5'-hexabroomdifenylether" ], "closeMatch": [ "wise:CAS_68631-49-2", "concept:RZXIRSKYBISPGF-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_68631-49-2", "concept:RZXIRSKYBISPGF-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_68631-49-2", "concept:RZXIRSKYBISPGF-UHFFFAOYSA-N" ], "notation": "PBDE153", "prefLabel": "bde 153", "semanticRelation": [ "wise:CAS_68631-49-2", "concept:RZXIRSKYBISPGF-UHFFFAOYSA-N" ] }, { "id": "concept:RZXLPPRPEOUENN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "80-33-1", "formula": "C12H8Cl2O3S", "inchi": "InChI=1S/C12H8Cl2O3S/c13-9-1-5-11(6-2-9)17-18(15,16)12-7-3-10(14)4-8-12/h1-8H", "iupacName": "(4-chlorophenyl) 4-chlorobenzenesulfonate", "pubchem": "6635", "smiles": "C1=CC(=CC=C1OS(=O)(=O)C2=CC=C(C=C2)Cl)Cl", "inchikey": "RZXLPPRPEOUENN-UHFFFAOYSA-N", "seeAlso": "compound:6635", "inScheme": "conceptscheme:chemische_stof", "notation": "Clfsn", "prefLabel": "chloorfenson" }, { "id": "concept:RZXMPPFPUUCRFN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "106-49-0", "12221-03-3", "25640-74-8", "26915-12-8" ], "formula": "C7H9N", "inchi": "InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3", "iupacName": "4-Methylaniline", "pubchem": "7813", "smiles": "CC1=CC=C(C=C1)N", "inchikey": "RZXMPPFPUUCRFN-UHFFFAOYSA-N", "seeAlso": "compound:7813", "inScheme": "conceptscheme:chemische_stof", "notation": "4C1yAn", "prefLabel": "4-methylaniline" }, { "id": "concept:SAOKZLXYCUGLFA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "103-23-1", "39393-67-4", "63637-48-9", "70147-21-6" ], "formula": "C22H42O4", "inchi": "InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3", "iupacName": "Bis(2-ethylhexyl) hexanedioate", "pubchem": "7641", "smiles": "CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC", "inchikey": "SAOKZLXYCUGLFA-UHFFFAOYSA-N", "seeAlso": "compound:7641", "inScheme": "conceptscheme:chemische_stof", "notation": "BISADPT", "prefLabel": "bis(2-ethylhexyl)adipaat" }, { "id": "concept:SAPGTCDSBGMXCD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "109023-55-4", "63284-71-9", "75872-04-7" ], "formula": "C17H12ClFN2O", "inchi": "InChI=1S/C17H12ClFN2O/c18-16-4-2-1-3-15(16)17(22,13-9-20-11-21-10-13)12-5-7-14(19)8-6-12/h1-11,22H", "iupacName": "(2-chlorophenyl)-(4-fluorophenyl)-pyrimidin-5-ylmethanol", "pubchem": "91683", "smiles": "C1=CC=C(C(=C1)C(C2=CC=C(C=C2)F)(C3=CN=CN=C3)O)Cl", "inchikey": "SAPGTCDSBGMXCD-UHFFFAOYSA-N", "seeAlso": "compound:91683", "inScheme": "conceptscheme:chemische_stof", "notation": "nuarml", "prefLabel": "nuarimol" }, { "id": "concept:SASYSVUEVMOWPL-NXVVXOECSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3687-46-5", "formula": "C28H54O2", "inchi": "InChI=1S/C28H54O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28(29)30-27-25-23-21-12-10-8-6-4-2/h15-16H,3-14,17-27H2,1-2H3/b16-15-", "iupacName": "decyl (Z)-octadec-9-enoate", "pubchem": "5363234", "smiles": "CCCCCCCCCCOC(=O)CCCCCCCC=CCCCCCCCC", "inchikey": "SASYSVUEVMOWPL-NXVVXOECSA-N", "seeAlso": "compound:5363234", "inScheme": "conceptscheme:chemische_stof", "notation": "C10y9C18enat", "prefLabel": "decyl 9-octadecenoaat" }, { "id": "concept:SATCULPHIDQDRE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "120-57-0", "30024-74-9" ], "formula": "C8H6O3", "inchi": "InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2", "iupacName": "1,3-benzodioxole-5-carbaldehyde", "pubchem": "8438", "smiles": "C1OC2=C(O1)C=C(C=C2)C=O", "inchikey": "SATCULPHIDQDRE-UHFFFAOYSA-N", "seeAlso": "compound:8438", "inScheme": "conceptscheme:chemische_stof", "notation": "piprnl", "prefLabel": "piperonal" }, { "id": "concept:SBASXUCJHJRPEV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "111-77-3", "formula": "C5H12O3", "inchi": "InChI=1S/C5H12O3/c1-7-4-5-8-3-2-6/h6H,2-5H2,1H3", "iupacName": "2-(2-Methoxyethoxy)ethanol", "pubchem": "8134", "smiles": "COCCOCCO", "inchikey": "SBASXUCJHJRPEV-UHFFFAOYSA-N", "seeAlso": "compound:8134", "inScheme": "conceptscheme:chemische_stof", "notation": "22C1oxC2oxC2", "prefLabel": "2-(2-methoxyethoxy)ethanol" }, { "id": "concept:SBLPWPLKGFWLKK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "60238-56-4", "formula": "C11H15Cl2O3PS2", "inchi": "InChI=1S/C11H15Cl2O3PS2/c1-4-14-17(18,15-5-2)16-8-6-9(12)11(13)10(7-8)19-3/h6-7H,4-5H2,1-3H3", "iupacName": "(3,4-dichloro-5-methylsulfanylphenoxy)-diethoxy-sulfanylidenephosphorane", "pubchem": "43239", "smiles": "CCOP(=S)(OCC)OC1=CC(=C(C(=C1)Cl)Cl)SC", "inchikey": "SBLPWPLKGFWLKK-UHFFFAOYSA-N", "seeAlso": "compound:43239", "inScheme": "conceptscheme:chemische_stof", "notation": "cltofs", "prefLabel": "chloorthiofos" }, { "id": "concept:SBMIVUVRFPGOEB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "57117-41-6", "formula": "C12H3Cl5O", "inchi": "InChI=1S/C12H3Cl5O/c13-5-1-4-8(2-6(5)14)18-9-3-7(15)11(16)12(17)10(4)9/h1-3H", "iupacName": "1,2,3,7,8-PENTACHLORODIBENZOFURAN", "pubchem": "42138", "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C(=C23)Cl)Cl)Cl", "inchikey": "SBMIVUVRFPGOEB-UHFFFAOYSA-N", "comment": [ "VLAR II+ bijlagen", "VLAR III (D3, diverse art) 'dioxinen en furanen'" ], "seeAlso": "compound:42138", "altLabel": [ " 1,2,3,7,8-pentachloordibenzofuraan", "1,2,3,7,8-pentachloordibenzofuraan (pecdf)", "1,2,3,7,8-pentachloordibenzofuraan" ], "closeMatch": [ "wise:CAS_57117-41-6", "concept:SBMIVUVRFPGOEB-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_57117-41-6", "concept:SBMIVUVRFPGOEB-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_57117-41-6", "concept:SBMIVUVRFPGOEB-UHFFFAOYSA-N" ], "notation": "PCDF94", "prefLabel": "1,2,3,7,8-pentachloordibenzofuran", "semanticRelation": [ "wise:CAS_57117-41-6", "concept:SBMIVUVRFPGOEB-UHFFFAOYSA-N" ] }, { "id": "concept:SBNFWQZLDJGRLK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "26002-80-2", "53528-32-8", "73170-79-3" ], "formula": "C23H26O3", "inchi": "InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3", "iupacName": "[3-(phenoxy)phenyl]methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate", "pubchem": "4767", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "inchikey": "SBNFWQZLDJGRLK-UHFFFAOYSA-N", "seeAlso": "compound:4767", "inScheme": "conceptscheme:chemische_stof", "notation": "fentn", "prefLabel": "fenothrin" }, { "id": "concept:SBPBAQFWLVIOKP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12768-48-8", "2921-88-2", "39475-55-3" ], "formula": "C9H11Cl3NO3PS", "inchi": "InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3", "iupacName": "diethoxy-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxyphosphorane", "pubchem": "2730", "smiles": "CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl", "inchikey": "SBPBAQFWLVIOKP-UHFFFAOYSA-N", "seeAlso": "compound:2730", "altLabel": [ "chloorpyrifos", "chlorpyrifos", "ethylchloorpyrifos" ], "closeMatch": [ "wise:CAS_2921-88-2", "concept:SBPBAQFWLVIOKP-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_2921-88-2", "concept:SBPBAQFWLVIOKP-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_2921-88-2", "concept:SBPBAQFWLVIOKP-UHFFFAOYSA-N" ], "notation": "C2yClprfs", "prefLabel": "chloorpyrifos-ethyl", "semanticRelation": [ "wise:CAS_2921-88-2", "concept:SBPBAQFWLVIOKP-UHFFFAOYSA-N" ] }, { "id": "concept:SBUYFICWQNHBCM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "934-80-5", "formula": "C10H14", "inchi": "InChI=1S/C10H14/c1-4-10-6-5-8(2)9(3)7-10/h5-7H,4H2,1-3H3", "iupacName": "4-Ethyl-1,2-dimethylbenzene", "pubchem": "13629", "smiles": "CCC1=CC(=C(C=C1)C)C", "inchikey": "SBUYFICWQNHBCM-UHFFFAOYSA-N", "seeAlso": "compound:13629", "inScheme": "conceptscheme:chemische_stof", "notation": "12DC1y4C2yBe", "prefLabel": "1,2-dimethyl-4-ethylbenzeen" }, { "id": "concept:SBYAVOHNDJTVPA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "30979-48-7", "formula": "C8H15N3O2", "inchi": "InChI=1S/C8H15N3O2/c1-6(2)5-10-8(13)11-4-3-9-7(11)12/h6H,3-5H2,1-2H3,(H,9,12)(H,10,13)", "iupacName": "N-(2-methylpropyl)-2-oxoimidazolidine-1-carboxamide", "pubchem": "35699", "smiles": "CC(C)CNC(=O)N1CCNC1=O", "inchikey": "SBYAVOHNDJTVPA-UHFFFAOYSA-N", "seeAlso": "compound:35699", "inScheme": "conceptscheme:chemische_stof", "notation": "icbmd", "prefLabel": "iso-carbamid" }, { "id": "concept:SBZXBUIDTXKZTM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "111-96-6", "142939-39-7", "54631-70-8", "70992-86-8" ], "formula": "C6H14O3", "inchi": "InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3", "iupacName": "1-METHOXY-2-(2-METHOXYETHOXY)ETHANE", "pubchem": "8150", "smiles": "COCCOCCOC", "inchikey": "SBZXBUIDTXKZTM-UHFFFAOYSA-N", "seeAlso": "compound:8150", "inScheme": "conceptscheme:chemische_stof", "notation": "bis2C1oxC2yE", "prefLabel": "bis(2-methoxyethyl)ether" }, { "id": "concept:SCCDDNKJYDZXMM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "50563-36-5", "55353-08-7" ], "formula": "C13H18ClNO2", "inchi": "InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3", "iupacName": "2-Chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide", "pubchem": "39722", "smiles": "CC1=C(C(=CC=C1)C)N(CCOC)C(=O)CCl", "inchikey": "SCCDDNKJYDZXMM-UHFFFAOYSA-N", "seeAlso": "compound:39722", "inScheme": "conceptscheme:chemische_stof", "notation": "DmtCl", "prefLabel": "dimethachloor" }, { "id": "concept:SCKHCCSZFPSHGR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12692-90-9", "2636-26-2", "54578-39-1" ], "formula": "C9H10NO3PS", "inchi": "InChI=1S/C9H10NO3PS/c1-11-14(15,12-2)13-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3", "iupacName": "4-dimethoxyphosphinothioyloxybenzonitrile", "pubchem": "17522", "smiles": "COP(=S)(OC)OC1=CC=C(C=C1)C#N", "inchikey": "SCKHCCSZFPSHGR-UHFFFAOYSA-N", "seeAlso": "compound:17522", "inScheme": "conceptscheme:chemische_stof", "notation": "cyanfs", "prefLabel": "cyanofos" }, { "id": "concept:SCYULBFZEHDVBN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "75-34-3", "formula": "C2H4Cl2", "inchi": "InChI=1S/C2H4Cl2/c1-2(3)4/h2H,1H3", "iupacName": "1,1-DICHLOROETHANE", "pubchem": "6365", "smiles": "CC(Cl)Cl", "inchikey": "SCYULBFZEHDVBN-UHFFFAOYSA-N", "seeAlso": "compound:6365", "closeMatch": [ "wise:CAS_75-34-3", "concept:SCYULBFZEHDVBN-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_75-34-3", "concept:SCYULBFZEHDVBN-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_75-34-3", "concept:SCYULBFZEHDVBN-UHFFFAOYSA-N" ], "notation": "11DClC2a", "prefLabel": "1,1-dichloorethaan", "semanticRelation": [ "wise:CAS_75-34-3", "concept:SCYULBFZEHDVBN-UHFFFAOYSA-N" ] }, { "id": "concept:SDKQRNRRDYRQKY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "6988-21-2", "formula": "C11H13NO4", "inchi": "InChI=1S/C11H13NO4/c1-12-11(13)16-9-5-3-2-4-8(9)10-14-6-7-15-10/h2-5,10H,6-7H2,1H3,(H,12,13)", "iupacName": "[2-(1,3-dioxolan-2-yl)phenyl] N-methylcarbamate", "pubchem": "23421", "smiles": "CNC(=O)OC1=CC=CC=C1C2OCCO2", "inchikey": "SDKQRNRRDYRQKY-UHFFFAOYSA-N", "seeAlso": "compound:23421", "inScheme": "conceptscheme:chemische_stof", "notation": "DOacb", "prefLabel": "dioxacarb" }, { "id": "concept:SDMSCIWHRZJSRN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "18854-01-8", "formula": "C13H16NO4PS", "inchi": "InChI=1S/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3", "iupacName": "diethoxy-[(5-phenyl-1,2-oxazol-3-yl)oxy]-sulfanylidenephosphorane", "pubchem": "29307", "smiles": "CCOP(=S)(OCC)OC1=NOC(=C1)C2=CC=CC=C2", "inchikey": "SDMSCIWHRZJSRN-UHFFFAOYSA-N", "seeAlso": "compound:29307", "inScheme": "conceptscheme:chemische_stof", "notation": "ixtton", "prefLabel": "isoxathion" }, { "id": "concept:SDUQYLNIPVEERB-QPPQHZFASA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "95058-81-4", "formula": "C9H11F2N3O4", "inchi": "InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1", "iupacName": "4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one", "pubchem": "60750", "smiles": "C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F", "inchikey": "SDUQYLNIPVEERB-QPPQHZFASA-N", "seeAlso": "compound:60750", "inScheme": "conceptscheme:chemische_stof", "notation": "gemctbne", "prefLabel": "gemcitabine" }, { "id": "concept:SDYWXFYBZPNOFX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "95-76-1", "formula": "C6H5Cl2N", "inchi": "InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2", "iupacName": "3,4-Dichloroaniline", "pubchem": "7257", "smiles": "C1=CC(=C(C=C1N)Cl)Cl", "inchikey": "SDYWXFYBZPNOFX-UHFFFAOYSA-N", "seeAlso": "compound:7257", "closeMatch": [ "wise:CAS_95-76-1", "concept:SDYWXFYBZPNOFX-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_95-76-1", "concept:SDYWXFYBZPNOFX-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_95-76-1", "concept:SDYWXFYBZPNOFX-UHFFFAOYSA-N" ], "notation": "34DClAn", "prefLabel": "3,4-dichlooraniline", "semanticRelation": [ "wise:CAS_95-76-1", "concept:SDYWXFYBZPNOFX-UHFFFAOYSA-N" ] }, { "id": "concept:SECPZKHBENQXJG-BQYQJAHWSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10030-73-6", "2091-29-4" ], "formula": "C16H30O2", "inchi": "InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+", "iupacName": "['(E)-hexadec-9-enoic acid', 'hexadec-9-enoic acid']", "pubchem": "5282745", "smiles": "CCCCCCC=CCCCCCCCC(=O)O", "inchikey": "SECPZKHBENQXJG-BQYQJAHWSA-N", "seeAlso": "compound:5282745", "inScheme": "conceptscheme:chemische_stof", "notation": "9C16ezr", "prefLabel": "9-hexadeceenzuur" }, { "id": "concept:SECXISVLQFMRJM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "26138-58-9", "30207-69-3", "51013-18-4", "53774-35-9", "57762-46-6", "872-50-4" ], "formula": "C5H9NO", "inchi": "InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3", "iupacName": "1-methylpyrrolidin-2-one", "pubchem": "13387", "smiles": "CN1CCCC1=O", "inchikey": "SECXISVLQFMRJM-UHFFFAOYSA-N", "comment": "VLAREM II bijlage 4.4.2", "seeAlso": "compound:13387", "altLabel": [ "N-methylpyrrolidon ", "n-methylpyrrolidon" ], "inScheme": "conceptscheme:chemische_stof", "notation": "1C1y2prldnn", "prefLabel": "1-methyl-2-pyrrolidinon" }, { "id": "concept:SEEPANYCNGTZFQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "141582-64-1", "68-35-9" ], "formula": "C10H10N4O2S", "inchi": "InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)", "iupacName": "4-amino-N-pyrimidin-2-ylbenzenesulfonamide", "pubchem": "5215", "smiles": "C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N", "inchikey": "SEEPANYCNGTZFQ-UHFFFAOYSA-N", "seeAlso": "compound:5215", "inScheme": "conceptscheme:chemische_stof", "notation": "sulfdazne", "prefLabel": "sulfadiazine" }, { "id": "concept:SEOVTRFCIGRIMH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "54692-39-6", "6305-45-9", "87-51-4" ], "formula": "C10H9NO2", "inchi": "InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)", "iupacName": "2-(1H-indol-3-yl)acetic acid", "pubchem": "802", "smiles": "C1=CC=C2C(=C1)C(=CN2)CC(=O)O", "inchikey": "SEOVTRFCIGRIMH-UHFFFAOYSA-N", "seeAlso": "compound:802", "inScheme": "conceptscheme:chemische_stof", "notation": "indlHAc", "prefLabel": "indolylazijnzuur" }, { "id": "concept:SEPIRJBAIBYOSG-IGVRTFPHSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2013-58-3", "formula": "C22H21ClN2O8", "inchi": "InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15,17,26-28,32-33H,1,24H2,2-3H3/b21-13+/t10-,14-,15+,17+,22+/m1/s1", "iupacName": "(2E,4S,4aR,5S,5aR,12aS)-2-(amino-hydroxymethylidene)-7-chloro-4-dimethylamino-5,10,11,12a-tetrahydroxy-6-methylidene-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione", "pubchem": "5359674", "smiles": "CN(C)C1C2C(C3C(=C)C4=C(C=CC(=C4C(=C3C(=O)C2(C(=O)C(=C(N)O)C1=O)O)O)O)Cl)O", "inchikey": "SEPIRJBAIBYOSG-IGVRTFPHSA-N", "seeAlso": "compound:5359674", "inScheme": "conceptscheme:chemische_stof", "notation": "mecccne", "prefLabel": "meclocycline" }, { "id": "concept:SEQDDYPDSLOBDC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "846-50-4", "formula": "C16H13ClN2O2", "inchi": "InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3", "iupacName": "7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one", "pubchem": "5391", "smiles": "CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3", "inchikey": "SEQDDYPDSLOBDC-UHFFFAOYSA-N", "seeAlso": "compound:5391", "inScheme": "conceptscheme:chemische_stof", "notation": "temzpm", "prefLabel": "temazepam" }, { "id": "concept:SERZNTMEVJWJSA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "53894-31-8", "formula": "C11H16O2", "inchi": "InChI=1S/C11H16O2/c1-11(2,3)8-5-6-9(12)10(7-8)13-4/h5-7,12H,1-4H3", "iupacName": "4-tert-butyl-2-methoxyphenol", "pubchem": "40919", "smiles": "CC(C)(C)C1=CC(=C(C=C1)O)OC", "inchikey": "SERZNTMEVJWJSA-UHFFFAOYSA-N", "seeAlso": "compound:40919", "inScheme": "conceptscheme:chemische_stof", "notation": "11DC1yC2y2C1", "prefLabel": "1,1-dimethylethyl-2-methoxyfenol" }, { "id": "concept:SESFRYSPDFLNCH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "120-51-4", "formula": "C14H12O2", "inchi": "InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2", "iupacName": "Phenylmethyl benzoate", "pubchem": "2345", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2", "inchikey": "SESFRYSPDFLNCH-UHFFFAOYSA-N", "seeAlso": "compound:2345", "inScheme": "conceptscheme:chemische_stof", "notation": "benzbzat", "prefLabel": "benzylbenzoaat" }, { "id": "concept:SFBMPHLOQAKIBY-HXHCRBPZSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "16732-84-6", "formula": "C27H46", "inchi": "InChI=1S/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h6,11,19-25H,7-10,12-18H2,1-5H3/t20-,21?,22?,23?,24+,25+,26?,27?/m1/s1", "iupacName": "(9S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene", "pubchem": "140131", "smiles": "CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC=C4)C)C", "inchikey": "SFBMPHLOQAKIBY-HXHCRBPZSA-N", "seeAlso": "compound:140131", "inScheme": "conceptscheme:chemische_stof", "notation": "chol3en", "prefLabel": "cholest-3-een" }, { "id": "concept:SFNPDDSJBGRXLW-UITAMQMPSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "34681-10-2", "formula": "C7H14N2O2S", "inchi": "InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5-", "iupacName": "(3-methylsulfanylbutan-2-ylideneamino) N-methylcarbamate", "pubchem": "5368008", "smiles": "CC(C(=NOC(=O)NC)C)SC", "inchikey": "SFNPDDSJBGRXLW-UITAMQMPSA-N", "seeAlso": "compound:5368008", "inScheme": "conceptscheme:chemische_stof", "notation": "butcbOxm", "prefLabel": "butocarboxim" }, { "id": "concept:SFVFIFLLYFPGHH-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "122-19-0", "37243-60-0", "37612-69-4", "60650-76-2", "89004-38-6" ], "formula": "C27H50ClN", "inchi": "InChI=1S/C27H50N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27;/h19-21,23-24H,4-18,22,25-26H2,1-3H3;1H/q+1;/p-1", "iupacName": "benzyl-dimethyl-octadecylazanium chloride", "pubchem": "31204", "smiles": "CCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]", "inchikey": "SFVFIFLLYFPGHH-UHFFFAOYSA-M", "seeAlso": "compound:31204", "inScheme": "conceptscheme:chemische_stof", "notation": "benzDC1yC18y", "prefLabel": "benzyldimethyloctadecylammoniumchloride" }, { "id": "concept:SFYPSBLCFRKKDT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "2702-72-9", "37353-58-5", "58318-52-8", "67924-78-1" ], "formula": "C8H5Cl2NaO3", "inchi": "InChI=1S/C8H5Cl2O3.Na/c9-5-1-2-7(6(10)3-5)13-8(12)4-11;/h1-3H,4H2;/q-1;+1", "iupacName": "sodium 2-(2,4-dichlorophenoxy)-2-oxoethanolate", "pubchem": "17611", "smiles": "C1=CC(=C(C=C1Cl)Cl)OC(=O)C[O-].[Na+]", "inchikey": "SFYPSBLCFRKKDT-UHFFFAOYSA-N", "seeAlso": "compound:17611", "altLabel": "2,4-d natrium zout", "inScheme": "conceptscheme:chemische_stof", "notation": "24DNazt", "prefLabel": "2,4-D natrium zout" }, { "id": "concept:SFZCNBIFKDRMGX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "2551-62-4", "29267-82-1", "36575-03-8", "59109-69-2" ], "formula": "F6S", "inchi": "InChI=1S/F6S/c1-7(2,3,4,5)6", "iupacName": "hexafluoro-lambda6-sulfane", "pubchem": "17358", "smiles": "FS(F)(F)(F)(F)F", "inchikey": "SFZCNBIFKDRMGX-UHFFFAOYSA-N", "comment": "VLAR II (D1, definities broeikasgassen)", "seeAlso": "compound:17358", "altLabel": [ "zwavelhexafluoride (sf6)", "zwavelhexafluoride" ], "inScheme": "conceptscheme:chemische_stof", "notation": "SF6", "prefLabel": "zwavelhexafluoride (SF6)" }, { "id": "concept:SGEJQUSYQTVSIU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1114-71-2", "formula": "C10H21NOS", "inchi": "InChI=1S/C10H21NOS/c1-4-7-8-11(6-3)10(12)13-9-5-2/h4-9H2,1-3H3", "iupacName": "S-propyl (butyl-ethylamino)methanethioate", "pubchem": "14215", "smiles": "CCCCN(CC)C(=O)SCCC", "inchikey": "SGEJQUSYQTVSIU-UHFFFAOYSA-N", "seeAlso": "compound:14215", "inScheme": "conceptscheme:chemische_stof", "notation": "peblt", "prefLabel": "pebulaat" }, { "id": "concept:SGNBVLSWZMBQTH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "474-62-4", "formula": "C28H48O", "inchi": "InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3", "iupacName": "17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol", "pubchem": "312822", "smiles": "CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C", "inchikey": "SGNBVLSWZMBQTH-UHFFFAOYSA-N", "seeAlso": "compound:312822", "inScheme": "conceptscheme:chemische_stof", "notation": "campEsrol", "prefLabel": "campesterol" }, { "id": "concept:SGNXVBOIDPPRJJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "64285-06-9", "formula": "C10H15NO", "inchi": "InChI=1S/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3", "iupacName": "1-(9-azabicyclo[4.2.1]non-4-en-5-yl)ethanone", "pubchem": "431734", "smiles": "CC(=O)C1=CCCC2CCC1N2", "inchikey": "SGNXVBOIDPPRJJ-UHFFFAOYSA-N", "seeAlso": "compound:431734", "inScheme": "conceptscheme:chemische_stof", "notation": "antxna", "prefLabel": "anatoxine-a" }, { "id": "concept:SGTNSNPWRIOYBX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "52-53-9", "56949-77-0" ], "formula": "C27H38N2O4", "inchi": "InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3", "iupacName": "2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile", "pubchem": "2520", "smiles": "CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC", "inchikey": "SGTNSNPWRIOYBX-UHFFFAOYSA-N", "seeAlso": "compound:2520", "inScheme": "conceptscheme:chemische_stof", "notation": "verpml", "prefLabel": "verapamil" }, { "id": "concept:SGVYKUFIHHTIFL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "34464-38-5", "63335-88-6", "68551-16-6", "68551-17-7", "871-83-0" ], "formula": "C10H22", "inchi": "InChI=1S/C10H22/c1-4-5-6-7-8-9-10(2)3/h10H,4-9H2,1-3H3", "iupacName": "2-Methylnonane", "pubchem": "13379", "smiles": "CCCCCCCC(C)C", "inchikey": "SGVYKUFIHHTIFL-UHFFFAOYSA-N", "seeAlso": "compound:13379", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1yC9a", "prefLabel": "2-methylnonaan" }, { "id": "concept:SGZRQMALQBXAIQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13392-18-2", "formula": "C17H22BrNO4", "inchi": "InChI=1S/C17H21NO4.BrH/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13;/h2-5,7-9,11,17-22H,6,10H2,1H3;1H", "iupacName": "[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-[1-(4-hydroxyphenyl)propan-2-yl]azanium bromide", "pubchem": "16037", "smiles": "CC(CC1=CC=C(C=C1)O)[NH2+]CC(C2=CC(=CC(=C2)O)O)O.[Br-]", "inchikey": "SGZRQMALQBXAIQ-UHFFFAOYSA-N", "seeAlso": "compound:16037", "inScheme": "conceptscheme:chemische_stof", "notation": "fentrl", "prefLabel": "fenoterol" }, { "id": "concept:SHKUUQIDMUMQQK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "134498-52-5", "139074-76-3", "152618-32-1", "162786-24-5", "2425-79-8", "29611-97-0", "54350-59-3", "83138-98-1" ], "formula": "C10H18O4", "inchi": "InChI=1S/C10H18O4/c1(3-11-5-9-7-13-9)2-4-12-6-10-8-14-10/h9-10H,1-8H2", "iupacName": "2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane", "pubchem": "17046", "smiles": "C1C(O1)COCCCCOCC2CO2", "inchikey": "SHKUUQIDMUMQQK-UHFFFAOYSA-N", "seeAlso": "compound:17046", "inScheme": "conceptscheme:chemische_stof", "notation": "14C4aDoDgcdE", "prefLabel": "1,4-butaandioldiglycidylether" }, { "id": "concept:SHOJXDKTYKFBRD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "141-79-7", "formula": "C6H10O", "inchi": "InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3", "iupacName": "4-Methylpent-3-en-2-one", "pubchem": "8858", "smiles": "CC(=CC(=O)C)C", "inchikey": "SHOJXDKTYKFBRD-UHFFFAOYSA-N", "seeAlso": "compound:8858", "inScheme": "conceptscheme:chemische_stof", "notation": "mestoxde", "prefLabel": "mesityloxide" }, { "id": "concept:SHXWCVYOXRDMCX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "42542-10-9", "54946-52-0", "69610-10-2" ], "formula": "C11H15NO2", "inchi": "InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3", "iupacName": "1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine", "pubchem": "1615", "smiles": "CC(CC1=CC2=C(C=C1)OCO2)NC", "inchikey": "SHXWCVYOXRDMCX-UHFFFAOYSA-N", "seeAlso": "compound:1615", "inScheme": "conceptscheme:chemische_stof", "notation": "34C1yeDoxmaf", "prefLabel": "3,4-methyleendioxymethamfetamine" }, { "id": "concept:SIDINRCMMRKXGQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2058-94-8", "formula": "C11HF21O2", "inchi": "InChI=1S/C11HF21O2/c12-2(13,1(33)34)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32/h(H,33,34)", "iupacName": "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoic acid", "pubchem": "77222", "smiles": "C(=O)(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O", "inchikey": "SIDINRCMMRKXGQ-UHFFFAOYSA-N", "seeAlso": "compound:77222", "altLabel": [ "perfluor-n-undecaanzuur (pfunda)", "perfluorundecaanzuur (pfunda)", "perfluorundecaanzuur" ], "inScheme": "conceptscheme:chemische_stof", "notation": [ "PFUdA", "PFUnDA" ], "prefLabel": "perfluor-n-undecaanzuur" }, { "id": "concept:SIEILFNCEFEENQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "631-64-1", "formula": "C2H2Br2O2", "inchi": "InChI=1S/C2H2Br2O2/c3-1(4)2(5)6/h1H,(H,5,6)", "iupacName": "2,2-dibromoacetic acid", "pubchem": "12433", "smiles": "C(C(=O)O)(Br)Br", "inchikey": "SIEILFNCEFEENQ-UHFFFAOYSA-N", "seeAlso": "compound:12433", "inScheme": "conceptscheme:chemische_stof", "notation": "DBrHAc", "prefLabel": "dibroomazijnzuur" }, { "id": "concept:SIGQAYSWORHPPH-GFXLLRAPSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "123304-10-9", "formula": "C52H71N7O13", "inchi": "InChI=1S/C52H71N7O13/c1-28(2)24-40-50(67)58-44(52(70)71)32(6)46(63)56-41(26-36-17-19-37(60)20-18-36)49(66)54-38(21-16-29(3)25-30(4)42(72-10)27-35-14-12-11-13-15-35)31(5)45(62)55-39(51(68)69)22-23-43(61)59(9)34(8)48(65)53-33(7)47(64)57-40/h11-21,25,28,30-33,38-42,44,60H,8,22-24,26-27H2,1-7,9-10H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b21-16-,29-25+", "iupacName": "15-[(4-hydroxyphenyl)methyl]-18-[(1Z,3E)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid", "pubchem": "6440826", "smiles": "CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CC2=CC=C(C=C2)O)C=CC(=CC(C)C(CC3=CC=CC=C3)OC)C", "inchikey": "SIGQAYSWORHPPH-GFXLLRAPSA-N", "seeAlso": "compound:6440826", "altLabel": "microcystine-ly", "inScheme": "conceptscheme:chemische_stof", "notation": "MC-LY", "prefLabel": "microcystine-LY" }, { "id": "concept:SIGSPDASOTUPFS-KQMXEUTGSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "60282-87-3", "formula": "C21H26O2", "inchi": "InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16?,17?,18?,19?,20?,21-/m0/s1", "iupacName": "(17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one", "pubchem": "43249", "smiles": "CCC12CCC3C(C1C=CC2(C#C)O)CCC4=CC(=O)CCC34", "inchikey": "SIGSPDASOTUPFS-KQMXEUTGSA-N", "seeAlso": "compound:43249", "inScheme": "conceptscheme:chemische_stof", "notation": "gesdn", "prefLabel": "gestodeen" }, { "id": "concept:SIGZQNJITOWQEF-VICXVTCVSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "13412-64-1", "3116-76-5" ], "formula": "C19H18Cl2N3NaO6S", "inchi": "InChI=1S/C19H17Cl2N3O5S.Na.H2O/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1", "iupacName": "sodium (2S,5R,6R)-6-[[3-(2,6-dichlorophenyl)-5-methyl1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate", "pubchem": "25962", "smiles": "CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-].O.[Na+]", "inchikey": "SIGZQNJITOWQEF-VICXVTCVSA-M", "seeAlso": "compound:25962", "inScheme": "conceptscheme:chemische_stof", "notation": "Dcloxclne", "prefLabel": "dicloxacilline" }, { "id": "concept:SIKJAQJRHWYJAI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "120-72-9", "formula": "C8H7N", "inchi": "InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H", "iupacName": "1H-Indole", "pubchem": "798", "smiles": "C1=CC=C2C(=C1)C=CN2", "inchikey": "SIKJAQJRHWYJAI-UHFFFAOYSA-N", "seeAlso": "compound:798", "inScheme": "conceptscheme:chemische_stof", "notation": "indl", "prefLabel": "indol" }, { "id": "concept:SIXSYDAISGFNSX-OUBTZVSYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13967-63-0", "formula": "Sc", "inchi": "InChI=1S/Sc/i1+1", "iupacName": "scandium-46", "pubchem": "107673", "smiles": "[Sc]", "inchikey": "SIXSYDAISGFNSX-OUBTZVSYSA-N", "seeAlso": "compound:107673", "inScheme": "conceptscheme:chemische_stof", "notation": "Sc46", "prefLabel": "scandium 46" }, { "id": "concept:SIXSYDAISGFNSX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "14391-83-4", "195161-76-3", "7440-20-2" ], "formula": "Sc", "inchi": "InChI=1S/Sc", "iupacName": "SCANDIUM", "pubchem": "23952", "smiles": "[Sc]", "inchikey": "SIXSYDAISGFNSX-UHFFFAOYSA-N", "seeAlso": "compound:23952", "inScheme": "conceptscheme:chemische_stof", "notation": "Sc", "prefLabel": "scandium" }, { "id": "concept:SJEBAWHUJDUKQK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "84-51-5", "formula": "C16H12O2", "inchi": "InChI=1S/C16H12O2/c1-2-10-7-8-13-14(9-10)16(18)12-6-4-3-5-11(12)15(13)17/h3-9H,2H2,1H3", "iupacName": "2-ethylanthracene-9,10-dione", "pubchem": "6772", "smiles": "CCC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O", "inchikey": "SJEBAWHUJDUKQK-UHFFFAOYSA-N", "seeAlso": "compound:6772", "inScheme": "conceptscheme:chemische_stof", "notation": "2C2yatqnn", "prefLabel": "2-ethyl-anthraquinon" }, { "id": "concept:SJKDXZGLKADOQD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "39492-89-2", "formula": "C5HF9O5", "inchi": "InChI=1S/C5HF9O5/c6-2(7,1(15)16)17-4(11,12)19-5(13,14)18-3(8,9)10/h(H,15,16)", "iupacName": "2-[[difluoro(trifluoromethoxy)methoxy]-difluoromethoxy]-2,2-difluoroacetic acid", "pubchem": "87185480", "smiles": "C(=O)(C(OC(OC(OC(F)(F)F)(F)F)(F)F)(F)F)O", "inchikey": "SJKDXZGLKADOQD-UHFFFAOYSA-N", "seeAlso": "compound:87185480", "inScheme": "conceptscheme:chemische_stof", "notation": "PFO3OA", "prefLabel": "perfluor-3,5,7-trioxaoctaanzuur" }, { "id": "concept:SJWFXCIHNDVPSH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "113244-40-9", "113301-48-7", "123-96-6", "25339-16-6", "4128-31-8", "6169-06-8" ], "formula": "C8H18O", "inchi": "InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3", "iupacName": "octan-2-ol", "pubchem": "20083", "smiles": "CCCCCCC(C)O", "inchikey": "SJWFXCIHNDVPSH-UHFFFAOYSA-N", "seeAlso": "compound:20083", "inScheme": "conceptscheme:chemische_stof", "notation": "2C8ol", "prefLabel": "2-octanol" }, { "id": "concept:SJXPQSRCFCPWQQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "116680-95-6", "26172-54-3", "2682-20-4" ], "formula": "C4H6ClNOS", "inchi": "InChI=1S/C4H5NOS.ClH/c1-5-4(6)2-3-7-5;/h2-3H,1H3;1H", "iupacName": "2-methyl-1,2-thiazol-3-one hydrochloride", "pubchem": "117746", "smiles": "CN1C(=O)C=CS1.Cl", "inchikey": "SJXPQSRCFCPWQQ-UHFFFAOYSA-N", "seeAlso": "compound:117746", "altLabel": "2-methyl-2H-isothiazool-3-on", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1y2Hitaz3o", "prefLabel": "2-methyl-2h-isothiazool-3-on" }, { "id": "concept:SKBBQSLSGRSQAJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1009-61-6", "formula": "C10H10O2", "inchi": "InChI=1S/C10H10O2/c1-7(11)9-3-5-10(6-4-9)8(2)12/h3-6H,1-2H3", "iupacName": "1-(4-acetylphenyl)ethanone", "pubchem": "13888", "smiles": "CC(=O)C1=CC=C(C=C1)C(=O)C", "inchikey": "SKBBQSLSGRSQAJ-UHFFFAOYSA-N", "seeAlso": "compound:13888", "inScheme": "conceptscheme:chemische_stof", "notation": "14DactBen", "prefLabel": "1,4-diacetylbenzeen" }, { "id": "concept:SKDFWEPBABSFMG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1649-08-7", "25915-78-0" ], "formula": "C2H2Cl2F2", "inchi": "InChI=1S/C2H2Cl2F2/c3-1-2(4,5)6/h1H2", "iupacName": "1,2-DICHLORO-1,1-DIFLUOROETHANE", "pubchem": "15442", "smiles": "C(C(F)(F)Cl)Cl", "inchikey": "SKDFWEPBABSFMG-UHFFFAOYSA-N", "seeAlso": "compound:15442", "inScheme": "conceptscheme:chemische_stof", "notation": "HCFK132b", "prefLabel": "1,2-dichloor-1,1-difluorethaan" }, { "id": "concept:SKDNDVDHYMEGNJ-VURMDHGXSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "7166-19-0", "formula": "C8H6BrNO2", "inchi": "InChI=1S/C8H6BrNO2/c9-8(10(11)12)6-7-4-2-1-3-5-7/h1-6H/b8-6-", "iupacName": "[(E)-2-bromo-2-nitroethenyl]benzene", "pubchem": "6433494", "smiles": "C1=CC=C(C=C1)C=C([N+](=O)[O-])Br", "inchikey": "SKDNDVDHYMEGNJ-VURMDHGXSA-N", "seeAlso": "compound:6433494", "inScheme": "conceptscheme:chemische_stof", "notation": "bBrbNO2srn", "prefLabel": "beta-broom-beta-nitrostyreen" }, { "id": "concept:SLCGUGMPSUYJAY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "20453-96-7", "22212-55-1", "33878-50-1", "38561-59-0" ], "formula": "C18H17Cl2NO3", "inchi": "InChI=1S/C18H17Cl2NO3/c1-3-24-18(23)12(2)21(14-9-10-15(19)16(20)11-14)17(22)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3", "iupacName": "ethyl 2-[benzoyl-(3,4-dichlorophenyl)amino]propanoate", "pubchem": "31068", "smiles": "CCOC(=O)C(C)N(C1=CC(=C(C=C1)Cl)Cl)C(=O)C2=CC=CC=C2", "inchikey": "SLCGUGMPSUYJAY-UHFFFAOYSA-N", "seeAlso": "compound:31068", "inScheme": "conceptscheme:chemische_stof", "notation": "benzyppC2y", "prefLabel": "benzoylprop-ethyl" }, { "id": "concept:SLSSBKMDWYZIRQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "55525-54-7", "formula": "C23H38N4O3", "inchi": "InChI=1S/C23H38N4O3/c1-20(2)7-17(26-15-28)9-22(5,11-20)13-24-19(30)25-14-23(6)10-18(27-16-29)8-21(3,4)12-23/h17-18H,7-14H2,1-6H3,(H2,24,25,30)", "iupacName": "1,3-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]urea", "pubchem": "108344", "smiles": "CC1(CC(CC(C1)(C)CNC(=O)NCC2(CC(CC(C2)(C)C)N=C=O)C)N=C=O)C", "inchikey": "SLSSBKMDWYZIRQ-UHFFFAOYSA-N", "seeAlso": "compound:108344", "altLabel": "N,N'-bis((5isocyanaat-1,3,3-trimethylcyclohexyl)methyl)ureum", "inScheme": "conceptscheme:chemische_stof", "notation": "NNb5iCN133TC", "prefLabel": "n,n'-bis((5isocyanaat-1,3,3-trimethylcyclohexyl)methyl)ureum" }, { "id": "concept:SLXKOJJOQWFEFD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1319-82-0", "60-32-2", "87867-96-7", "93208-38-9" ], "formula": "C6H13NO2", "inchi": "InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)", "iupacName": "6-aminohexanoic acid", "pubchem": "564", "smiles": "C(CCC(=O)O)CCN", "inchikey": "SLXKOJJOQWFEFD-UHFFFAOYSA-N", "seeAlso": "compound:564", "inScheme": "conceptscheme:chemische_stof", "notation": "6AoC6azr", "prefLabel": "6-aminohexaanzuur" }, { "id": "concept:SMDHCQAYESWHAE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1861-40-1", "formula": "C13H16F3N3O4", "inchi": "InChI=1S/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3", "iupacName": "N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline", "pubchem": "2319", "smiles": "CCCCN(CC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]", "inchikey": "SMDHCQAYESWHAE-UHFFFAOYSA-N", "seeAlso": "compound:2319", "closeMatch": [ "wise:CAS_1861-40-1", "concept:SMDHCQAYESWHAE-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_1861-40-1", "concept:SMDHCQAYESWHAE-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_1861-40-1", "concept:SMDHCQAYESWHAE-UHFFFAOYSA-N" ], "notation": "benfn", "prefLabel": "benefin", "semanticRelation": [ "wise:CAS_1861-40-1", "concept:SMDHCQAYESWHAE-UHFFFAOYSA-N" ] }, { "id": "concept:SMFHPCZZAAMJJO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "54548-50-4", "615-74-7", "68137-05-3" ], "formula": "C7H7ClO", "inchi": "InChI=1S/C7H7ClO/c1-5-2-3-6(8)7(9)4-5/h2-4,9H,1H3", "iupacName": "2-CHLORO-5-METHYLPHENOL", "pubchem": "12008", "smiles": "CC1=CC(=C(C=C1)Cl)O", "inchikey": "SMFHPCZZAAMJJO-UHFFFAOYSA-N", "seeAlso": "compound:12008", "inScheme": "conceptscheme:chemische_stof", "notation": "2Cl5C1yFol", "prefLabel": "2-chloor-5-methylfenol" }, { "id": "concept:SMKRKQBMYOFFMU-DRXWIORDSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "23031-36-9", "formula": "C19H24O3", "inchi": "InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3/t14-,16?,17+/m0/s1", "iupacName": "(2-methyl-4-oxo-3-prop-2-ynyl-1-cyclopent-2-enyl) (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate", "pubchem": "31621", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C", "inchikey": "SMKRKQBMYOFFMU-DRXWIORDSA-N", "seeAlso": "compound:31621", "inScheme": "conceptscheme:chemische_stof", "notation": "pralltn", "prefLabel": "prallethrin" }, { "id": "concept:SMQMWHHMXSBKEP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "31637-97-5", "56775-91-8" ], "formula": "C18H19Cl2NO5", "inchi": "InChI=1S/C18H18ClNO5.ClH/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13;/h3-9,12H,10-11H2,1-2H3;1H", "iupacName": "2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl pyridine-3-carboxylate hydrochloride", "pubchem": "3017044", "smiles": "CC(C)(C(=O)OCCOC(=O)C1=CN=CC=C1)OC2=CC=C(C=C2)Cl.Cl", "inchikey": "SMQMWHHMXSBKEP-UHFFFAOYSA-N", "seeAlso": "compound:3017044", "inScheme": "conceptscheme:chemische_stof", "notation": "etfbt", "prefLabel": "etofibraat" }, { "id": "concept:SMUQFGGVLNAIOZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "27601-00-9", "91-63-4" ], "formula": "C10H9N", "inchi": "InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3", "iupacName": "2-Methylquinoline", "pubchem": "7060", "smiles": "CC1=NC2=CC=CC=C2C=C1", "inchikey": "SMUQFGGVLNAIOZ-UHFFFAOYSA-N", "seeAlso": "compound:7060", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1yqnlne", "prefLabel": "2-methylquinoline" }, { "id": "concept:SMWDFEZZVXVKRB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "20214-07-7", "91-22-5" ], "formula": "C9H7N", "inchi": "InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H", "iupacName": "Quinoline", "pubchem": "7047", "smiles": "C1=CC=C2C(=C1)C=CC=N2", "inchikey": "SMWDFEZZVXVKRB-UHFFFAOYSA-N", "seeAlso": "compound:7047", "inScheme": "conceptscheme:chemische_stof", "notation": "quinlne", "prefLabel": "quinoline" }, { "id": "concept:SMYMJHWAQXWPDB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "93-76-5", "formula": "C8H5Cl3O3", "inchi": "InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)", "iupacName": "2-(2,4,5-trichlorophenoxy)acetic acid", "pubchem": "1480", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O", "inchikey": "SMYMJHWAQXWPDB-UHFFFAOYSA-N", "seeAlso": "compound:1480", "altLabel": [ "(2,4,5-trichloorfenoxy)-azijnzuur (2,4,5-t)", "2,4,5-trichloorfenoxyazijnzuur" ], "closeMatch": [ "wise:CAS_93-76-5", "concept:SMYMJHWAQXWPDB-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_93-76-5", "concept:SMYMJHWAQXWPDB-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_93-76-5", "concept:SMYMJHWAQXWPDB-UHFFFAOYSA-N" ], "notation": "245T", "prefLabel": "(2,4,5-trichloorfenoxy)azijnzuur (2,4,5-t)", "semanticRelation": [ "wise:CAS_93-76-5", "concept:SMYMJHWAQXWPDB-UHFFFAOYSA-N" ] }, { "id": "concept:SNAJJYBUNRAGEF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "24800-44-0", "formula": "C9H20O4", "inchi": "InChI=1S/C9H20O4/c1-4-8(10)12-6-7(3)13-9(11)5-2/h7-11H,4-6H2,1-3H3", "iupacName": "1-[1-(1-hydroxypropoxy)propan-2-yloxy]propan-1-ol", "pubchem": "22833317", "smiles": "CCC(O)OCC(C)OC(CC)O", "inchikey": "SNAJJYBUNRAGEF-UHFFFAOYSA-N", "seeAlso": "compound:22833317", "inScheme": "conceptscheme:chemische_stof", "notation": "TC3yegcl", "prefLabel": "tripropyleenglycol" }, { "id": "concept:SNGREZUHAYWORS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "33496-48-9", "335-67-1", "65618-66-8" ], "formula": "C8HF15O2", "inchi": "InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)", "iupacName": "2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid", "pubchem": "9554", "smiles": "C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O", "inchikey": "SNGREZUHAYWORS-UHFFFAOYSA-N", "seeAlso": "compound:9554", "altLabel": [ "perfluor-n-octaanzuur", "perfluoroctaanzuur (pfoa)" ], "closeMatch": [ "wise:CAS_335-67-1", "concept:SNGREZUHAYWORS-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_335-67-1", "concept:SNGREZUHAYWORS-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_335-67-1", "concept:SNGREZUHAYWORS-UHFFFAOYSA-N" ], "notation": "PFOA", "prefLabel": "perfluoroctaanzuur", "semanticRelation": [ "wise:CAS_335-67-1", "concept:SNGREZUHAYWORS-UHFFFAOYSA-N" ] }, { "id": "concept:SNICXCGAKADSCV-JTQLQIEISA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "54-11-5", "formula": "C10H14N2", "inchi": "InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1", "iupacName": "3-[(2S)-1-methylpyrrolidin-2-yl]pyridine", "pubchem": "89594", "smiles": "CN1CCCC1C2=CN=CC=C2", "inchikey": "SNICXCGAKADSCV-JTQLQIEISA-N", "seeAlso": "compound:89594", "inScheme": "conceptscheme:chemische_stof", "notation": "nictne", "prefLabel": "nicotine" }, { "id": "concept:SNIOPGDIGTZGOP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "105469-31-6", "55-63-0", "80066-48-4", "8013-23-8", "9010-02-0" ], "formula": "C3H5N3O9", "inchi": "InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2", "iupacName": "1,3-dinitrooxypropan-2-yl nitrate", "pubchem": "4510", "smiles": "C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]", "inchikey": "SNIOPGDIGTZGOP-UHFFFAOYSA-N", "seeAlso": "compound:4510", "inScheme": "conceptscheme:chemische_stof", "notation": "NO2gcrne", "prefLabel": "nitroglycerine" }, { "id": "concept:SNKLPZOJLXDZCW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "98-27-1", "formula": "C11H16O", "inchi": "InChI=1S/C11H16O/c1-8-7-9(11(2,3)4)5-6-10(8)12/h5-7,12H,1-4H3", "iupacName": "4-tert-Butyl-2-methylphenol", "pubchem": "7379", "smiles": "CC1=C(C=CC(=C1)C(C)(C)C)O", "inchikey": "SNKLPZOJLXDZCW-UHFFFAOYSA-N", "seeAlso": "compound:7379", "inScheme": "conceptscheme:chemische_stof", "notation": "411DC1yC2y2C", "prefLabel": "4-(1,1-dimethylethyl)-2-methyl-fenol" }, { "id": "concept:SNMVRZFUUCLYTO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "540-54-5", "formula": "C3H7Cl", "inchi": "InChI=1S/C3H7Cl/c1-2-3-4/h2-3H2,1H3", "iupacName": "1-CHLOROPROPANE", "pubchem": "10899", "smiles": "CCCCl", "inchikey": "SNMVRZFUUCLYTO-UHFFFAOYSA-N", "seeAlso": "compound:10899", "inScheme": "conceptscheme:chemische_stof", "notation": "1ClC3a", "prefLabel": "1-chloorpropaan" }, { "id": "concept:SNPPWIUOZRMYNY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "34841-39-9", "34911-55-2" ], "formula": "C13H18ClNO", "inchi": "InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3", "iupacName": "2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one", "pubchem": "444", "smiles": "CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C", "inchikey": "SNPPWIUOZRMYNY-UHFFFAOYSA-N", "seeAlso": "compound:444", "inScheme": "conceptscheme:chemische_stof", "notation": "buppon", "prefLabel": "bupropion" }, { "id": "concept:SNRUBQQJIBEYMU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "112-40-3", "129813-67-8", "93924-07-3" ], "formula": "C12H26", "inchi": "InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3", "iupacName": "Dodecane", "pubchem": "8182", "smiles": "CCCCCCCCCCCC", "inchikey": "SNRUBQQJIBEYMU-UHFFFAOYSA-N", "seeAlso": "compound:8182", "inScheme": "conceptscheme:chemische_stof", "notation": "C12a", "prefLabel": "dodecaan" }, { "id": "concept:SNXPWYFWAZVIAU-GKFVBPDJSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1808-26-0", "formula": "C22H36O2", "inchi": "InChI=1S/C22H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3/b9-8-,12-11-,15-14-,18-17-", "iupacName": "ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate", "pubchem": "5367369", "smiles": "CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC", "inchikey": "SNXPWYFWAZVIAU-GKFVBPDJSA-N", "seeAlso": "compound:5367369", "inScheme": "conceptscheme:chemische_stof", "notation": "cC20aTzrC2y", "prefLabel": "cis-5,8,11,14-eicosatertaeenzuur ethylester" }, { "id": "concept:SODPIMGUZLOIPE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "122-88-3", "formula": "C8H7ClO3", "inchi": "InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)", "iupacName": "2-(4-chlorophenoxy)acetic acid", "pubchem": "26229", "smiles": "C1=CC(=CC=C1OCC(=O)O)Cl", "inchikey": "SODPIMGUZLOIPE-UHFFFAOYSA-N", "seeAlso": "compound:26229", "inScheme": "conceptscheme:chemische_stof", "notation": "4CPA", "prefLabel": "4-chloorfenoxyazijnzuur" }, { "id": "concept:SOGAXMICEFXMKE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "102135-84-2", "106152-15-2", "122526-41-4", "159172-35-7", "180254-70-0", "37226-35-0", "51568-49-1", "53801-42-6", "55126-77-7", "55922-77-5", "62169-30-6", "66828-11-3", "79331-93-4", "9003-63-8", "9011-15-8", "97-88-1" ], "formula": "C8H14O2", "inchi": "InChI=1S/C8H14O2/c1-4-5-6-10-8(9)7(2)3/h2,4-6H2,1,3H3", "iupacName": "butyl 2-methylprop-2-enoate", "pubchem": "7354", "smiles": "CCCCOC(=O)C(=C)C", "inchikey": "SOGAXMICEFXMKE-UHFFFAOYSA-N", "seeAlso": "compound:7354", "altLabel": "butylmethacrylaat", "inScheme": "conceptscheme:chemische_stof", "notation": "C4ymtclt", "prefLabel": "n-butylmetacrylaat" }, { "id": "concept:SOUGWDPPRBKJEX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "156052-68-5", "160171-18-6" ], "formula": "C14H16Cl3NO2", "inchi": "InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20)", "iupacName": "3,5-dichloro-N-(1-chloro-3-methyl-2-oxopentan-3-yl)-4-methylbenzamide", "pubchem": "122087", "smiles": "CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl", "inchikey": "SOUGWDPPRBKJEX-UHFFFAOYSA-N", "seeAlso": "compound:122087", "inScheme": "conceptscheme:chemische_stof", "notation": "zOaAd", "prefLabel": "zoxamide" }, { "id": "concept:SPANOECCGNXGNR-UITAMQMPSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "17708-57-5", "2303-16-4" ], "formula": "C10H17Cl2NOS", "inchi": "InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2,1-4H3/b9-5-", "iupacName": "['S-[(Z)-2,3-dichloroprop-2-enyl] (di(propan-2-yl)amino)methanethioate', 'S-(2,3-dichloroprop-2-enyl) (di(propan-2-yl)amino)methanethioate']", "pubchem": "5284376", "smiles": "CC(C)N(C(C)C)C(=O)SCC(=CCl)Cl", "inchikey": "SPANOECCGNXGNR-UITAMQMPSA-N", "seeAlso": "compound:5284376", "inScheme": "conceptscheme:chemische_stof", "notation": "Dalt", "prefLabel": "diallaat" }, { "id": "concept:SPBDXSGPUHCETR-MVGRHBATSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "70288-86-7", "formula": "C95H146O28", "inchi": "InChI=1S/C48H74O14.C47H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38;1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3;11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3/b13-12+,27-15+,32-14+;12-11+,26-14+,31-13+/t25?,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+;25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m00/s1", "iupacName": "(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one;(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one", "pubchem": "6474909", "smiles": "CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C.CC1CCC2(CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)OC1C(C)C", "inchikey": "SPBDXSGPUHCETR-MVGRHBATSA-N", "seeAlso": "compound:6474909", "inScheme": "conceptscheme:chemische_stof", "notation": "ivmctne", "prefLabel": "ivermectine" }, { "id": "concept:SPFYMRJSYKOXGV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "93106-60-6", "formula": "C19H22FN3O3", "inchi": "InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)", "iupacName": "1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid", "pubchem": "71188", "smiles": "CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F", "inchikey": "SPFYMRJSYKOXGV-UHFFFAOYSA-N", "seeAlso": "compound:71188", "inScheme": "conceptscheme:chemische_stof", "notation": "enrfxcne", "prefLabel": "enrofloxacine" }, { "id": "concept:SPJOZZSIXXJYBT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "80-38-6", "formula": "C12H9ClO3S", "inchi": "InChI=1S/C12H9ClO3S/c13-10-6-8-11(9-7-10)16-17(14,15)12-4-2-1-3-5-12/h1-9H", "iupacName": "(4-chlorophenyl) benzenesulfonate", "pubchem": "6636", "smiles": "C1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)Cl", "inchikey": "SPJOZZSIXXJYBT-UHFFFAOYSA-N", "seeAlso": "compound:6636", "inScheme": "conceptscheme:chemische_stof", "notation": "fensn", "prefLabel": "fenson" }, { "id": "concept:SPNQRCTZKIBOAX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12676-07-2", "33629-47-9" ], "formula": "C14H21N3O4", "inchi": "InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3", "iupacName": "N-butan-2-yl-4-tert-butyl-2,6-dinitroaniline", "pubchem": "36565", "smiles": "CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-]", "inchikey": "SPNQRCTZKIBOAX-UHFFFAOYSA-N", "seeAlso": "compound:36565", "inScheme": "conceptscheme:chemische_stof", "notation": "butln", "prefLabel": "butralin" }, { "id": "concept:SPOWAUDUGZVURQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "59229-75-3", "formula": "C7H9N3O2", "inchi": "InChI=1S/C7H9N3O2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,8-9H2,1H3", "iupacName": "2-methyl-5-nitrobenzene-1,3-diamine", "pubchem": "91671", "smiles": "CC1=C(C=C(C=C1N)[N+](=O)[O-])N", "inchikey": "SPOWAUDUGZVURQ-UHFFFAOYSA-N", "seeAlso": "compound:91671", "inScheme": "conceptscheme:chemische_stof", "notation": "26DAo4NO2Tol", "prefLabel": "2,6-diamino-4-nitrotolueen" }, { "id": "concept:SPPWGCYEYAMHDT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "100-18-5", "700-18-5" ], "formula": "C12H18", "inchi": "InChI=1S/C12H18/c1-9(2)11-5-7-12(8-6-11)10(3)4/h5-10H,1-4H3", "iupacName": "1,4-di(propan-2-yl)benzene", "pubchem": "7486", "smiles": "CC(C)C1=CC=C(C=C1)C(C)C", "inchikey": "SPPWGCYEYAMHDT-UHFFFAOYSA-N", "seeAlso": "compound:7486", "inScheme": "conceptscheme:chemische_stof", "notation": "14DiC3yeBen", "prefLabel": "1,4-di-isopropylbenzeen" }, { "id": "concept:SPSSULHKWOKEEL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "118-96-7", "formula": "C7H5N3O6", "inchi": "InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3", "iupacName": "2-Methyl-1,3,5-trinitrobenzene", "pubchem": "8376", "smiles": "CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", "inchikey": "SPSSULHKWOKEEL-UHFFFAOYSA-N", "seeAlso": "compound:8376", "altLabel": "2,4,6-trinitrotolueen (TNT)", "inScheme": "conceptscheme:chemische_stof", "notation": "TNT", "prefLabel": "2,4,6-trinitrotolueen (tnt)" }, { "id": "concept:SPTHHTGLGVZZRH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "64436-13-1", "formula": "C5H11AsO2", "inchi": "InChI=1S/C5H11AsO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3", "iupacName": "2-trimethylarsoniumylacetate", "pubchem": "47364", "smiles": "C[As+](C)(C)CC(=O)[O-]", "inchikey": "SPTHHTGLGVZZRH-UHFFFAOYSA-N", "seeAlso": "compound:47364", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "arsenobetaïne" }, { "id": "concept:SPURMHFLEKVAAS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1599-67-3", "29730-67-4", "93924-10-8" ], "formula": "C22H44", "inchi": "InChI=1S/C22H44/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-22H2,2H3", "iupacName": "docos-1-ene", "pubchem": "74138", "smiles": "CCCCCCCCCCCCCCCCCCCCC=C", "inchikey": "SPURMHFLEKVAAS-UHFFFAOYSA-N", "seeAlso": "compound:74138", "inScheme": "conceptscheme:chemische_stof", "notation": "1C22e", "prefLabel": "1-docoseen" }, { "id": "concept:SQCZQTSHSZLZIQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "29656-63-1", "543-59-9" ], "formula": "C5H11Cl", "inchi": "InChI=1S/C5H11Cl/c1-2-3-4-5-6/h2-5H2,1H3", "iupacName": "1-Chloropentane", "pubchem": "10977", "smiles": "CCCCCCl", "inchikey": "SQCZQTSHSZLZIQ-UHFFFAOYSA-N", "seeAlso": "compound:10977", "inScheme": "conceptscheme:chemische_stof", "notation": "1ClC5a", "prefLabel": "1-chloorpentaan" }, { "id": "concept:SQFLFRQWPBEDHM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "89-59-8", "formula": "C7H6ClNO2", "inchi": "InChI=1S/C7H6ClNO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H3", "iupacName": "4-chloro-1-methyl-2-nitrobenzene", "pubchem": "6975", "smiles": "CC1=C(C=C(C=C1)Cl)[N+](=O)[O-]", "inchikey": "SQFLFRQWPBEDHM-UHFFFAOYSA-N", "seeAlso": "compound:6975", "closeMatch": [ "wise:CAS_89-59-8", "concept:SQFLFRQWPBEDHM-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_89-59-8", "concept:SQFLFRQWPBEDHM-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_89-59-8", "concept:SQFLFRQWPBEDHM-UHFFFAOYSA-N" ], "notation": "4Cl2NO2Tol", "prefLabel": "4-chloor-2-nitrotolueen", "semanticRelation": [ "wise:CAS_89-59-8", "concept:SQFLFRQWPBEDHM-UHFFFAOYSA-N" ] }, { "id": "concept:SQNZJJAZBFDUTD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "95-93-2", "formula": "C10H14", "inchi": "InChI=1S/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3", "iupacName": "1,2,4,5-Tetramethylbenzene", "pubchem": "7269", "smiles": "CC1=CC(=C(C=C1C)C)C", "inchikey": "SQNZJJAZBFDUTD-UHFFFAOYSA-N", "seeAlso": "compound:7269", "inScheme": "conceptscheme:chemische_stof", "notation": "1245T4C1yBen", "prefLabel": "1,2,4,5-tetramethylbenzeen" }, { "id": "concept:SQYNKIJPMDEDEG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "123-63-7", "1499-02-1", "51289-71-5" ], "formula": "C6H12O3", "inchi": "InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3", "iupacName": "2,4,6-Trimethyl-1,3,5-trioxane", "pubchem": "31264", "smiles": "CC1OC(OC(O1)C)C", "inchikey": "SQYNKIJPMDEDEG-UHFFFAOYSA-N", "seeAlso": "compound:31264", "inScheme": "conceptscheme:chemische_stof", "notation": "parAh", "prefLabel": "paraldehyde" }, { "id": "concept:SRCNPEKLEHSVCL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "354-11-0", "formula": "C2HCl4F", "inchi": "InChI=1S/C2HCl4F/c3-1(7)2(4,5)6/h1H", "iupacName": "1,1,1,2-Tetrachloro-2-fluoroethane", "pubchem": "61104", "smiles": "C(C(Cl)(Cl)Cl)(F)Cl", "inchikey": "SRCNPEKLEHSVCL-UHFFFAOYSA-N", "seeAlso": "compound:61104", "inScheme": "conceptscheme:chemische_stof", "notation": "HCFK121a", "prefLabel": "1,1,1,2-tetrachloor-2-fluorethaan" }, { "id": "concept:SRJQTHAZUNRMPR-UYQKXTDMSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "131929-60-7", "formula": "C41H65NO10", "inchi": "InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m1/s1", "iupacName": "(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione", "pubchem": "443059", "smiles": "CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C=CC3C2CC(=O)O1)OC5C(C(C(C(O5)C)OC)OC)OC)C)OC6CCC(C(O6)C)N(C)C", "inchikey": "SRJQTHAZUNRMPR-UYQKXTDMSA-N", "seeAlso": "compound:443059", "altLabel": "spinosyna", "inScheme": "conceptscheme:chemische_stof", "notation": "spinsnA", "prefLabel": "spinosynA" }, { "id": "concept:SRMWNTGHXHOWBT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "122526-47-0", "31506-32-8" ], "formula": "C9H4F17NO2S", "inchi": "InChI=1S/C9H4F17NO2S/c1-27-30(28,29)9(25,26)7(20,21)5(16,17)3(12,13)2(10,11)4(14,15)6(18,19)8(22,23)24/h27H,1H3", "iupacName": "1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyloctane-1-sulfonamide", "pubchem": "3034468", "smiles": "CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F", "inchikey": "SRMWNTGHXHOWBT-UHFFFAOYSA-N", "seeAlso": "compound:3034468", "altLabel": [ "N-methyl perfluoroctaansulfonamide", "N-methylperfluoroctaansulfonamide", "n-methylperfluor-n-octaansulfonamide (mepfosa)", "n-methylperfluor-n-octaansulfonamide", "n-methylperfluoroctaan-1-sulfonamide (mepfosa)" ], "inScheme": "conceptscheme:chemische_stof", "notation": [ "MeFOSA", "MePFOSA" ], "prefLabel": "n-methyl perfluoroctaansulfonamide" }, { "id": "concept:SRONXYPFSAKOGH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "295-48-7", "formula": "C15H30", "inchi": "InChI=1S/C15H30/c1-2-4-6-8-10-12-14-15-13-11-9-7-5-3-1/h1-15H2", "iupacName": "Cyclopentadecane", "pubchem": "67525", "smiles": "C1CCCCCCCCCCCCCC1", "inchikey": "SRONXYPFSAKOGH-UHFFFAOYSA-N", "seeAlso": "compound:67525", "inScheme": "conceptscheme:chemische_stof", "notation": "cycC15a", "prefLabel": "cyclopentadecaan" }, { "id": "concept:SRSXLGNVWSONIS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "98-11-3", "formula": "C6H6O3S", "inchi": "InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)", "iupacName": "BENZENESULFONIC ACID", "pubchem": "7371", "smiles": "C1=CC=C(C=C1)S(=O)(=O)O", "inchikey": "SRSXLGNVWSONIS-UHFFFAOYSA-N", "seeAlso": "compound:7371", "inScheme": "conceptscheme:chemische_stof", "notation": "Bensfzr", "prefLabel": "benzeensulfonzuur" }, { "id": "concept:SSBRSHIQIANGKS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "21351-39-3", "formula": "CH6N2O5S", "inchi": "InChI=1S/CH4N2O.H2O4S/c2-1(3)4;1-5(2,3)4/h(H4,2,3,4);(H2,1,2,3,4)", "iupacName": "sulfuric acid; urea", "pubchem": "159909", "smiles": "C(=O)(N)N.OS(=O)(=O)O", "inchikey": "SSBRSHIQIANGKS-UHFFFAOYSA-N", "seeAlso": "compound:159909", "inScheme": "conceptscheme:chemische_stof", "notation": "MCDS", "prefLabel": "monocarbamidedihydrogensulfaat" }, { "id": "concept:SSDSCDGVMJFTEQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "109265-64-7", "119764-08-8", "156511-59-0", "2082-79-3", "69093-37-4", "80693-11-4" ], "formula": "C35H62O3", "inchi": "InChI=1S/C35H62O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-38-32(36)25-24-29-27-30(34(2,3)4)33(37)31(28-29)35(5,6)7/h27-28,37H,8-26H2,1-7H3", "iupacName": "octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate", "pubchem": "16386", "smiles": "CCCCCCCCCCCCCCCCCCOC(=O)CCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C", "inchikey": "SSDSCDGVMJFTEQ-UHFFFAOYSA-N", "seeAlso": "compound:16386", "inScheme": "conceptscheme:chemische_stof", "notation": "C18y335DttC4", "prefLabel": "octadecyl 3-(3,5-di-tert-butyl-4-hydroxyfenyl)propanoaat" }, { "id": "concept:SSIMHHUMYMHNID-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "35421-08-0", "formula": "C7H7ClO", "inchi": "InChI=1S/C7H7ClO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H,5H2", "iupacName": "4-(chloromethyl)phenol", "pubchem": "35684", "smiles": "C1=CC(=CC=C1CCl)O", "inchikey": "SSIMHHUMYMHNID-UHFFFAOYSA-N", "seeAlso": "compound:35684", "inScheme": "conceptscheme:chemische_stof", "notation": "pClmcsl", "prefLabel": "p-chloor-m-cresol" }, { "id": "concept:SSIZLKDLDKIHEV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "608-33-3", "formula": "C6H4Br2O", "inchi": "InChI=1S/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H", "iupacName": "2,6-Dibromophenol", "pubchem": "11847", "smiles": "C1=CC(=C(C(=C1)Br)O)Br", "inchikey": "SSIZLKDLDKIHEV-UHFFFAOYSA-N", "seeAlso": "compound:11847", "inScheme": "conceptscheme:chemische_stof", "notation": "26DBrFol", "prefLabel": "2,6-dibroomfenol" }, { "id": "concept:SSZWWUDQMAHNAQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "52340-46-2", "69420-22-0", "96-24-2" ], "formula": "C3H7ClO2", "inchi": "InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2", "iupacName": "3-Chloropropane-1,2-diol", "pubchem": "7290", "smiles": "C(C(CCl)O)O", "inchikey": "SSZWWUDQMAHNAQ-UHFFFAOYSA-N", "seeAlso": "compound:7290", "inScheme": "conceptscheme:chemische_stof", "notation": "MClhdne", "prefLabel": "monochloorhydrine" }, { "id": "concept:STAPBGVGYWCRTF-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11100-01-9", "11114-06-0", "3653-48-3" ], "formula": "C9H8ClNaO3", "inchi": "InChI=1S/C9H9ClO3.Na/c1-6-4-7(10)2-3-8(6)13-5-9(11)12;/h2-4H,5H2,1H3,(H,11,12);/q;+1/p-1", "iupacName": "sodium 2-(4-chloro-2-methylphenoxy)acetate", "pubchem": "19292", "smiles": "CC1=C(C=CC(=C1)Cl)OCC(=O)[O-].[Na+]", "inchikey": "STAPBGVGYWCRTF-UHFFFAOYSA-M", "seeAlso": "compound:19292", "altLabel": "MCPA natriumzout", "inScheme": "conceptscheme:chemische_stof", "notation": "MCPANazt", "prefLabel": "mcpa natriumzout" }, { "id": "concept:STCOOQWBFONSKY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "126-73-8", "15158-85-7", "19824-61-4", "80094-39-9" ], "formula": "C12H27O4P", "inchi": "InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3", "iupacName": "['tributoxy-hydroxyphosphanium', 'Tributyl phosphate']", "pubchem": "31357", "smiles": "CCCCOP(=O)(OCCCC)OCCCC", "inchikey": "STCOOQWBFONSKY-UHFFFAOYSA-N", "seeAlso": "compound:31357", "altLabel": "tri-n-butylfosfaat", "closeMatch": [ "wise:CAS_126-73-8", "concept:STCOOQWBFONSKY-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_126-73-8", "concept:STCOOQWBFONSKY-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_126-73-8", "concept:STCOOQWBFONSKY-UHFFFAOYSA-N" ], "notation": "TC4yPO4", "prefLabel": "tributylfosfaat", "semanticRelation": [ "wise:CAS_126-73-8", "concept:STCOOQWBFONSKY-UHFFFAOYSA-N" ] }, { "id": "concept:STEPQTYSZVCJPV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "67129-08-2", "formula": "C14H16ClN3O", "inchi": "InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3", "iupacName": "2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide", "pubchem": "49384", "smiles": "CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)CCl", "inchikey": "STEPQTYSZVCJPV-UHFFFAOYSA-N", "seeAlso": "compound:49384", "altLabel": "metazachlor", "closeMatch": [ "wise:CAS_67129-08-2", "concept:STEPQTYSZVCJPV-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_67129-08-2", "concept:STEPQTYSZVCJPV-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_67129-08-2", "concept:STEPQTYSZVCJPV-UHFFFAOYSA-N" ], "notation": "mzCl", "prefLabel": "metazachloor", "semanticRelation": [ "wise:CAS_67129-08-2", "concept:STEPQTYSZVCJPV-UHFFFAOYSA-N" ] }, { "id": "concept:STJLVHWMYQXCPB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "60207-90-1", "75881-82-2" ], "formula": "C15H17Cl2N3O2", "inchi": "InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3", "iupacName": "1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole", "pubchem": "43234", "smiles": "CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl", "inchikey": "STJLVHWMYQXCPB-UHFFFAOYSA-N", "seeAlso": "compound:43234", "altLabel": "propiconazol (som cis- en trans-)", "closeMatch": [ "wise:CAS_60207-90-1", "concept:STJLVHWMYQXCPB-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_60207-90-1", "concept:STJLVHWMYQXCPB-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_60207-90-1", "concept:STJLVHWMYQXCPB-UHFFFAOYSA-N" ], "notation": "propcnzl", "prefLabel": "propiconazol", "semanticRelation": [ "wise:CAS_60207-90-1", "concept:STJLVHWMYQXCPB-UHFFFAOYSA-N" ] }, { "id": "concept:STJMRWALKKWQGH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "37148-27-9", "50306-03-1", "50499-60-0" ], "formula": "C12H18Cl2N2O", "inchi": "InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3", "iupacName": "1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol", "pubchem": "2783", "smiles": "CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O", "inchikey": "STJMRWALKKWQGH-UHFFFAOYSA-N", "seeAlso": "compound:2783", "inScheme": "conceptscheme:chemische_stof", "notation": "clenbtrl", "prefLabel": "clenbuterol" }, { "id": "concept:STJXCDGCXVZHDU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "194-59-2", "28641-62-5" ], "formula": "C20H13N", "inchi": "InChI=1S/C20H13N/c1-3-7-15-13(5-1)9-11-17-19(15)20-16-8-4-2-6-14(16)10-12-18(20)21-17/h1-12,21H", "iupacName": "12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene", "pubchem": "9134", "smiles": "C1=CC=C2C(=C1)C=CC3=C2C4=C(N3)C=CC5=CC=CC=C54", "inchikey": "STJXCDGCXVZHDU-UHFFFAOYSA-N", "seeAlso": "compound:9134", "altLabel": "7h-dibenzo(c,g)carbazol", "inScheme": "conceptscheme:chemische_stof", "notation": "7HDbzcgcbzl", "prefLabel": "7H-dibenzo(c,g)carbazol" }, { "id": "concept:STMIIPIFODONDC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "79983-71-4", "formula": "C14H17Cl2N3O", "inchi": "InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3", "iupacName": "2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol", "pubchem": "66461", "smiles": "CCCCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O", "inchikey": "STMIIPIFODONDC-UHFFFAOYSA-N", "seeAlso": "compound:66461", "inScheme": "conceptscheme:chemische_stof", "notation": "Hxcnzl", "prefLabel": "hexaconazool" }, { "id": "concept:STNJBCKSHOAVAJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "78-85-3", "formula": "C4H6O", "inchi": "InChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3", "iupacName": "2-methylprop-2-enal", "pubchem": "6562", "smiles": "CC(=C)C=O", "inchikey": "STNJBCKSHOAVAJ-UHFFFAOYSA-N", "seeAlso": "compound:6562", "inScheme": "conceptscheme:chemische_stof", "notation": "2Cy12C3eal", "prefLabel": "2-methyl-2 propenal" }, { "id": "concept:STNSYZSNIYTNMI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1429-50-1", "57011-27-5" ], "formula": "C6H23N3O12P4", "inchi": "InChI=1S/C6H20N2O12P4.H3N/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20;/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20);1H3", "iupacName": "azane; [2-(bis(phosphonomethyl)amino)ethyl-(phosphonomethyl)amino]methylphosphonic acid", "pubchem": "162806", "smiles": "C(CN(CP(=O)(O)O)CP(=O)(O)O)N(CP(=O)(O)O)CP(=O)(O)O.N", "inchikey": "STNSYZSNIYTNMI-UHFFFAOYSA-N", "seeAlso": "compound:162806", "altLabel": "ethyleendiamine tetra(methyleen fosfonzuur) (EDTMP)", "inScheme": "conceptscheme:chemische_stof", "notation": "EDTMP", "prefLabel": "ethyleendiamine tetra(methyleen fosfonzuur) (edtmp)" }, { "id": "concept:STRTXDFFNXSZQB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "156-62-7", "formula": "CH2CaN2+2", "inchi": "InChI=1S/CH2N2.Ca/c2-1-3;/h2H2;/q;+2", "iupacName": "CALCIUM CYANAMIDE", "pubchem": "21917771", "smiles": "C(#N)N.[Ca+2]", "inchikey": "STRTXDFFNXSZQB-UHFFFAOYSA-N", "seeAlso": "compound:21917771", "inScheme": "conceptscheme:chemische_stof", "notation": "CacaAd", "prefLabel": "calciumcyanamide" }, { "id": "concept:STUSTWKEFDQFFZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "6164-98-3", "formula": "C10H13ClN2", "inchi": "InChI=1S/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3", "iupacName": "N'-(4-Chloro-2-methylphenyl)-N,N-dimethylmethanimidamide", "pubchem": "22544", "smiles": "CC1=C(C=CC(=C1)Cl)N=CN(C)C", "inchikey": "STUSTWKEFDQFFZ-UHFFFAOYSA-N", "seeAlso": "compound:22544", "inScheme": "conceptscheme:chemische_stof", "notation": "ClDmfm", "prefLabel": "chloordimeform" }, { "id": "concept:STVZJERGLQHEKB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "108772-05-0", "121266-93-1", "121978-90-3", "12738-39-5", "130865-23-5", "135623-36-8", "138454-60-1", "138533-09-2", "141104-76-9", "154855-14-8", "156168-97-7", "156932-37-5", "156940-26-0", "170006-96-9", "205501-13-9", "216753-70-7", "25721-76-0", "25852-47-5", "37211-46-4", "37311-07-2", "51026-92-7", "56480-56-9", "62886-53-7", "73212-53-0", "81897-47-4", "92308-31-1", "97-90-5" ], "formula": "C10H14O4", "inchi": "InChI=1S/C10H14O4/c1-7(2)9(11)13-5-6-14-10(12)8(3)4/h1,3,5-6H2,2,4H3", "iupacName": "2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate", "pubchem": "7355", "smiles": "CC(=C)C(=O)OCCOC(=O)C(=C)C", "inchikey": "STVZJERGLQHEKB-UHFFFAOYSA-N", "seeAlso": "compound:7355", "inScheme": "conceptscheme:chemische_stof", "notation": "2C3ezr2C1y11", "prefLabel": "2-propeenzuur,2-methyl-,1,1'-(1,2-ethaandiyl)ester" }, { "id": "concept:SUBDBMMJDZJVOS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "131959-78-9", "172964-80-6", "73590-58-6" ], "formula": "C17H19N3O3S", "inchi": "InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)", "iupacName": "6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole", "pubchem": "4594", "smiles": "CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC", "inchikey": "SUBDBMMJDZJVOS-UHFFFAOYSA-N", "seeAlso": "compound:4594", "inScheme": "conceptscheme:chemische_stof", "notation": "ompzl", "prefLabel": "omeprazol" }, { "id": "concept:SUDHEDJJFGYYPL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "687-48-9", "formula": "C5H11NO2", "inchi": "InChI=1S/C5H11NO2/c1-4-8-5(7)6(2)3/h4H2,1-3H3", "iupacName": "Ethyl N,N-dimethylcarbamate", "pubchem": "12709", "smiles": "CCOC(=O)N(C)C", "inchikey": "SUDHEDJJFGYYPL-UHFFFAOYSA-N", "seeAlso": "compound:12709", "inScheme": "conceptscheme:chemische_stof", "notation": "C2yDC1ycbmt", "prefLabel": "ethyl dimethylcarbamaat" }, { "id": "concept:SUIQUYDRLGGZOL-RCWTXCDDSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "100986-85-4", "138199-71-0" ], "formula": "C36H42F2N6O9", "inchi": "InChI=1S/2C18H20FN3O4.H2O/c2*1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21;/h2*7-8,10H,3-6,9H2,1-2H3,(H,24,25);1H2/t2*10-;/m00./s1", "iupacName": "(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydrate", "pubchem": "3033924", "smiles": "CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O.CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O.O", "inchikey": "SUIQUYDRLGGZOL-RCWTXCDDSA-N", "seeAlso": "compound:3033924", "inScheme": "conceptscheme:chemische_stof", "notation": "levfxcne", "prefLabel": "levofloxacine" }, { "id": "concept:SUJUOAZFECLBOA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "630-05-7", "formula": "C33H68", "inchi": "InChI=1S/C33H68/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3", "iupacName": "Tritriacontane", "pubchem": "12411", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC", "inchikey": "SUJUOAZFECLBOA-UHFFFAOYSA-N", "seeAlso": "compound:12411", "inScheme": "conceptscheme:chemische_stof", "notation": "C33a", "prefLabel": "tritriacontaan" }, { "id": "concept:SUKJFIGYRHOWBL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "227453-69-2", "56172-57-7", "7681-52-9", "8007-59-8" ], "formula": "ClNaO", "inchi": "InChI=1S/ClO.Na/c1-2;/q-1;+1", "iupacName": "SODIUM HYPOCHLORITE", "pubchem": "24340", "smiles": "[O-]Cl.[Na+]", "inchikey": "SUKJFIGYRHOWBL-UHFFFAOYSA-N", "seeAlso": "compound:24340", "inScheme": "conceptscheme:chemische_stof", "notation": "NaOCl", "prefLabel": "natriumhypochloriet" }, { "id": "concept:SUPCQIBBMFXVTL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "128440-92-6", "133775-64-1", "137431-11-9", "179799-95-2", "187170-02-1", "61584-93-8", "9003-42-3", "97-63-2" ], "formula": "C6H10O2", "inchi": "InChI=1S/C6H10O2/c1-4-8-6(7)5(2)3/h2,4H2,1,3H3", "iupacName": "ethyl 2-methylprop-2-enoate", "pubchem": "7343", "smiles": "CCOC(=O)C(=C)C", "inchikey": "SUPCQIBBMFXVTL-UHFFFAOYSA-N", "seeAlso": "compound:7343", "altLabel": "ethylmetacrylaat", "inScheme": "conceptscheme:chemische_stof", "notation": "C2ymtclt", "prefLabel": "ethylmethacrylaat" }, { "id": "concept:SUSRORUBZHMPCO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "42576-02-3", "formula": "C14H9Cl2NO5", "inchi": "InChI=1S/C14H9Cl2NO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h2-7H,1H3", "iupacName": "Methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate", "pubchem": "39230", "smiles": "COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-]", "inchikey": "SUSRORUBZHMPCO-UHFFFAOYSA-N", "seeAlso": "compound:39230", "closeMatch": [ "wise:CAS_42576-02-3", "concept:SUSRORUBZHMPCO-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_42576-02-3", "concept:SUSRORUBZHMPCO-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_42576-02-3", "concept:SUSRORUBZHMPCO-UHFFFAOYSA-N" ], "notation": "bfnx", "prefLabel": "bifenox", "semanticRelation": [ "wise:CAS_42576-02-3", "concept:SUSRORUBZHMPCO-UHFFFAOYSA-N" ] }, { "id": "concept:SUVIGLJNEAMWEG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "107-03-9", "51285-52-0", "79869-58-2" ], "formula": "C3H8S", "inchi": "InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3", "iupacName": "Propane-1-thiol", "pubchem": "7848", "smiles": "CCCS", "inchikey": "SUVIGLJNEAMWEG-UHFFFAOYSA-N", "seeAlso": "compound:7848", "inScheme": "conceptscheme:chemische_stof", "notation": "1C3atol", "prefLabel": "1-propaanthiol" }, { "id": "concept:SVDOODSCHVSYEK-IFLJXUKPSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2058-46-0", "formula": "C22H25ClN2O9", "inchi": "InChI=1S/C22H24N2O9.ClH/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;/h4-6,12-14,17,25-26,28,31-33H,23H2,1-3H3;1H/b20-11-;/t12-,13-,14+,17+,21-,22+;/m1./s1", "iupacName": "(2Z,4S,4aR,5S,5aR,6S,12aS)-2-(amino-hydroxymethylidene)-4-dimethylamino-5,6,10,11,12a-pentahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione hydrochloride", "pubchem": "5284437", "smiles": "CC1(C2C(C3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)N(C)C)O)O.Cl", "inchikey": "SVDOODSCHVSYEK-IFLJXUKPSA-N", "seeAlso": "compound:5284437", "inScheme": "conceptscheme:chemische_stof", "notation": "OxT4ccnHCl", "prefLabel": "oxytetracycline hydrochloride" }, { "id": "concept:SVOAUHHKPGKPQK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2464-37-1", "formula": "C14H9ClO3", "inchi": "InChI=1S/C14H9ClO3/c15-8-5-6-10-9-3-1-2-4-11(9)14(18,13(16)17)12(10)7-8/h1-7,18H,(H,16,17)", "iupacName": "2-CHLORO-9-HYDROXYFLUORENE-9-CARBOXYLIC ACID", "pubchem": "17169", "smiles": "C1=CC=C2C(=C1)C3=C(C2(C(=O)O)O)C=C(C=C3)Cl", "inchikey": "SVOAUHHKPGKPQK-UHFFFAOYSA-N", "seeAlso": "compound:17169", "inScheme": "conceptscheme:chemische_stof", "notation": "clfrnl", "prefLabel": "chloorflurenol" }, { "id": "concept:SVONRAPFKPVNKG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "111-15-9", "formula": "C6H12O3", "inchi": "InChI=1S/C6H12O3/c1-3-8-4-5-9-6(2)7/h3-5H2,1-2H3", "iupacName": "2-Ethoxyethyl acetate", "pubchem": "8095", "smiles": "CCOCCOC(=O)C", "inchikey": "SVONRAPFKPVNKG-UHFFFAOYSA-N", "seeAlso": "compound:8095", "inScheme": "conceptscheme:chemische_stof", "notation": "C2oxC2yactt", "prefLabel": "ethoxyethylacetaat" }, { "id": "concept:SVTBMSDMJJWYQN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "107-41-5", "99113-75-4" ], "formula": "C6H14O2", "inchi": "InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3", "iupacName": "2-Methylpentane-2,4-diol", "pubchem": "7870", "smiles": "CC(CC(C)(C)O)O", "inchikey": "SVTBMSDMJJWYQN-UHFFFAOYSA-N", "seeAlso": "compound:7870", "inScheme": "conceptscheme:chemische_stof", "notation": "C6yegcl", "prefLabel": "hexyleen glycol" }, { "id": "concept:SWFNPENEBHAHEB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "95-85-2", "formula": "C6H6ClNO", "inchi": "InChI=1S/C6H6ClNO/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,8H2", "iupacName": "2-Amino-4-chlorophenol", "pubchem": "7265", "smiles": "C1=CC(=C(C=C1Cl)N)O", "inchikey": "SWFNPENEBHAHEB-UHFFFAOYSA-N", "seeAlso": "compound:7265", "closeMatch": [ "wise:CAS_95-85-2", "concept:SWFNPENEBHAHEB-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_95-85-2", "concept:SWFNPENEBHAHEB-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_95-85-2", "concept:SWFNPENEBHAHEB-UHFFFAOYSA-N" ], "notation": "2Ao4ClFol", "prefLabel": "2-amino-4-chloorfenol", "semanticRelation": [ "wise:CAS_95-85-2", "concept:SWFNPENEBHAHEB-UHFFFAOYSA-N" ] }, { "id": "concept:SWQJXJOGLNCZEY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "14762-55-1", "494798-31-1", "71086-78-7", "7440-59-7" ], "formula": "He", "inchi": "InChI=1S/He", "iupacName": "HELIUM", "pubchem": "23987", "smiles": "[He]", "inchikey": "SWQJXJOGLNCZEY-UHFFFAOYSA-N", "seeAlso": "compound:23987", "inScheme": "conceptscheme:chemische_stof", "notation": "He", "prefLabel": "helium" }, { "id": "concept:SWXVUIWOUIDPGS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "123-42-2", "formula": "C6H12O2", "inchi": "InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3", "iupacName": "4-Hydroxy-4-methylpentan-2-one", "pubchem": "31256", "smiles": "CC(=O)CC(C)(C)O", "inchikey": "SWXVUIWOUIDPGS-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2", "seeAlso": "compound:31256", "inScheme": "conceptscheme:chemische_stof", "notation": "4Hox4C1y2C5o", "prefLabel": "4-hydroxy-4-methyl-2-pentanon" }, { "id": "concept:SXDBWCPKPHAZSM-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15541-45-4", "formula": "BrO3-", "inchi": "InChI=1S/BrHO3/c2-1(3)4/h(H,2,3,4)/p-1", "iupacName": "bromate", "pubchem": "84979", "smiles": "[O-]Br(=O)=O", "inchikey": "SXDBWCPKPHAZSM-UHFFFAOYSA-M", "seeAlso": "compound:84979", "closeMatch": [ "wise:CAS_15541-45-4", "concept:SXDBWCPKPHAZSM-UHFFFAOYSA-M" ], "exactMatch": [ "wise:CAS_15541-45-4", "concept:SXDBWCPKPHAZSM-UHFFFAOYSA-M" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_15541-45-4", "concept:SXDBWCPKPHAZSM-UHFFFAOYSA-M" ], "notation": "BrO3", "prefLabel": "bromaat", "semanticRelation": [ "wise:CAS_15541-45-4", "concept:SXDBWCPKPHAZSM-UHFFFAOYSA-M" ] }, { "id": "concept:SXFLURRQRFKBNN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "70362-49-1", "formula": "C12H6Cl4", "inchi": "InChI=1S/C12H6Cl4/c13-9-3-1-2-7(4-9)8-5-10(14)12(16)11(15)6-8/h1-6H", "iupacName": "1,2,3-trichloro-5-(3-chlorophenyl)benzene", "pubchem": "63101", "smiles": 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], "formula": "C25H46ClN", "inchi": "InChI=1S/C25H46N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;/h17-19,21-22H,4-16,20,23-24H2,1-3H3;1H/q+1;/p-1", "iupacName": "benzyl-hexadecyl-dimethylazanium chloride", "pubchem": "31202", "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]", "inchikey": "SXPWTBGAZSPLHA-UHFFFAOYSA-M", "seeAlso": "compound:31202", "inScheme": "conceptscheme:chemische_stof", "notation": "benzDC1yC16y", "prefLabel": "benzyldimethylhexadecylammoniumchloride" }, { "id": "concept:SXQBHARYMNFBPS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "193-39-5", "348085-46-1" ], "formula": "C22H12", "inchi": "InChI=1S/C22H12/c1-2-7-17-16(6-1)18-11-10-14-9-8-13-4-3-5-15-12-19(17)22(18)21(14)20(13)15/h1-12H", "iupacName": "hexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2,4,6,8(21),9,11(20),12,14(19),15,17-undecaene", "pubchem": "9131", "smiles": "C1=CC=C2C(=C1)C3=C4C2=CC5=CC=CC6=C5C4=C(C=C6)C=C3", "inchikey": "SXQBHARYMNFBPS-UHFFFAOYSA-N", "comment": "VLAR II (D2)", "seeAlso": "compound:9131", "altLabel": [ "indeno(1,2,3-cd)pyreen (b)", "indeno(1,2,3-cd)pyreen" ], "closeMatch": [ "wise:CAS_193-39-5", "concept:SXQBHARYMNFBPS-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_193-39-5", "concept:SXQBHARYMNFBPS-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_193-39-5", "concept:SXQBHARYMNFBPS-UHFFFAOYSA-N" ], "notation": "InP", "prefLabel": "indeno(1,2,3-c,d)pyreen", "semanticRelation": [ "wise:CAS_193-39-5", "concept:SXQBHARYMNFBPS-UHFFFAOYSA-N" ] }, { "id": "concept:SXRSQZLOMIGNAQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "107950-89-0", "111-30-8", "29257-65-6", "37245-61-7", "79215-57-9" ], "formula": "C5H8O2", "inchi": "InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2", "iupacName": "Pentanedial", "pubchem": "3485", 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"conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_74472-37-0", "concept:SXZSFWHOSHAKMN-UHFFFAOYSA-N" ], "notation": "PCB114", "prefLabel": "2,3,4,4',5-pentachloorbifenyl", "semanticRelation": [ "wise:CAS_74472-37-0", "concept:SXZSFWHOSHAKMN-UHFFFAOYSA-N" ] }, { "id": "concept:SYDNSSSQVSOXTN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "119-33-5", "12167-20-3", "68137-08-6" ], "formula": "C7H7NO3", "inchi": "InChI=1S/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3", "iupacName": "4-Methyl-2-nitrophenol", "pubchem": "8391", "smiles": "CC1=CC(=C(C=C1)O)[N+](=O)[O-]", "inchikey": "SYDNSSSQVSOXTN-UHFFFAOYSA-N", "seeAlso": "compound:8391", "inScheme": "conceptscheme:chemische_stof", "notation": "2NO2pcsl", "prefLabel": "2-nitro-p-cresol" }, { "id": "concept:SYJFEGQWDCRVNX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2764-72-9", "formula": "C12H12N2+2", "inchi": "InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2", "iupacName": "7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene", "pubchem": "6795", "smiles": "C1C[N+]2=CC=CC=C2C3=CC=CC=[N+]31", "inchikey": "SYJFEGQWDCRVNX-UHFFFAOYSA-N", "seeAlso": "compound:6795", "inScheme": "conceptscheme:chemische_stof", "notation": "Dqt", "prefLabel": "diquat" }, { "id": "concept:SYQBFIAQOQZEGI-FTXFMUIASA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15766-50-4", "formula": "Os", "inchi": "InChI=1S/Os/i1-5", "iupacName": "osmium-185", "pubchem": "167423", "smiles": "[Os]", "inchikey": "SYQBFIAQOQZEGI-FTXFMUIASA-N", "seeAlso": "compound:167423", "inScheme": "conceptscheme:chemische_stof", "notation": "Os185", "prefLabel": "osmium 185" }, { "id": "concept:SYQBFIAQOQZEGI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "7440-04-2", "formula": "Os", "inchi": "InChI=1S/Os", "iupacName": "OSMIUM", "pubchem": "23937", "smiles": "[Os]", "inchikey": "SYQBFIAQOQZEGI-UHFFFAOYSA-N", "seeAlso": "compound:23937", "inScheme": "conceptscheme:chemische_stof", "notation": "Os", "prefLabel": "osmium" }, { "id": "concept:SYUHGPGVQRZVTB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "10043-92-2", "formula": "Rn", "inchi": "InChI=1S/Rn", "iupacName": "RADON", "pubchem": "24857", "smiles": "[Rn]", "inchikey": "SYUHGPGVQRZVTB-UHFFFAOYSA-N", "seeAlso": "compound:24857", "inScheme": "conceptscheme:chemische_stof", "notation": "Rn", "prefLabel": "radon" }, { "id": "concept:SZEMGTQCPRNXEG-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1120-02-1", "formula": "C21H46BrN", "inchi": "InChI=1S/C21H46N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h5-21H2,1-4H3;1H/q+1;/p-1", "iupacName": "trimethyl-octadecylazanium bromide", "pubchem": "70708", "smiles": "CCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]", "inchikey": "SZEMGTQCPRNXEG-UHFFFAOYSA-M", "seeAlso": "compound:70708", "inScheme": "conceptscheme:chemische_stof", "notation": "TC1yC18yNH4B", "prefLabel": "trimethyloctadecylammonium bromide" }, { "id": "concept:SZFRZEBLZFTODC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "565-77-5", "61665-19-8" ], "formula": "C8H16", "inchi": "InChI=1S/C8H16/c1-6(2)8(5)7(3)4/h6H,1-5H3", "iupacName": "2,3,4-trimethylpent-2-ene", "pubchem": "11270", "smiles": "CC(C)C(=C(C)C)C", "inchikey": "SZFRZEBLZFTODC-UHFFFAOYSA-N", "seeAlso": "compound:11270", "altLabel": "2,3,4-Trimethyl-2-penteen", "inScheme": "conceptscheme:chemische_stof", "notation": "234TC1y2C5e", "prefLabel": "2,3,4-trimethyl-2-penteen" }, { "id": "concept:SZHOJFHSIKHZHA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "638-53-9", "68002-90-4" ], "formula": "C13H26O2", "inchi": "InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)", "iupacName": "Tridecanoic acid", "pubchem": "12530", "smiles": "CCCCCCCCCCCCC(=O)O", "inchikey": "SZHOJFHSIKHZHA-UHFFFAOYSA-N", "seeAlso": "compound:12530", "inScheme": "conceptscheme:chemische_stof", "notation": "C13azr", "prefLabel": "tridecaanzuur" }, { "id": "concept:SZIFAVKTNFCBPC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "107-07-3", "1867-09-0", "59826-67-4" ], "formula": "C2H5ClO", "inchi": "InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2", "iupacName": "['2-CHLOROETHANOL', '2-chloroethynol']", "pubchem": "34", "smiles": "C(CCl)O", "inchikey": "SZIFAVKTNFCBPC-UHFFFAOYSA-N", "seeAlso": "compound:34", "closeMatch": [ "wise:CAS_107-07-3", "concept:SZIFAVKTNFCBPC-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_107-07-3", "concept:SZIFAVKTNFCBPC-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_107-07-3", "concept:SZIFAVKTNFCBPC-UHFFFAOYSA-N" ], "notation": "2ClC2ol", "prefLabel": "2-chloorethanol", "semanticRelation": [ "wise:CAS_107-07-3", "concept:SZIFAVKTNFCBPC-UHFFFAOYSA-N" ] }, { "id": "concept:SZVGIJOITCPDPM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "763051-92-9", "formula": "C10HClF20O4S", "inchi": "InChI=1S/C10HClF20O4S/c11-7(24,25)5(20,21)3(16,17)1(12,13)2(14,15)4(18,19)6(22,23)8(26,27)35-9(28,29)10(30,31)36(32,33)34/h(H,32,33,34)", "iupacName": "2-(8-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctoxy)-1,1,2,2-tetrafluoroethanesulfonic acid", "pubchem": "15099039", "smiles": "C(C(C(C(C(F)(F)Cl)(F)F)(F)F)(F)F)(C(C(C(OC(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F", 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"InChI=1S/C19H34N.ClH/c1-4-5-6-7-8-9-10-14-17-20(2,3)18-19-15-12-11-13-16-19;/h11-13,15-16H,4-10,14,17-18H2,1-3H3;1H/q+1;/p-1", "iupacName": "benzyl-decyl-dimethylazanium chloride", "pubchem": "13762", "smiles": "CCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]", "inchikey": "TTZLKXKJIMOHHG-UHFFFAOYSA-M", "seeAlso": "compound:13762", "altLabel": [ "C8-C18-alkylbenzyldimethylammoniumchloride", "benzyldimethyldecylammoniumchloride" ], "inScheme": "conceptscheme:chemische_stof", "notation": [ "C8C18akbzDC1", "benzDC1yC10y" ], "prefLabel": "c8-c18-alkylbenzyldimethylammoniumchloride" }, { "id": "concept:TUAHORSUHVUKBD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "195-19-7", "formula": "C18H12", "inchi": "InChI=1S/C18H12/c1-3-7-16-13(5-1)9-11-15-12-10-14-6-2-4-8-17(14)18(15)16/h1-12H", "iupacName": "Benzo[c]phenanthrene", "pubchem": "9136", "smiles": "C1=CC=C2C(=C1)C=CC3=C2C4=CC=CC=C4C=C3", "inchikey": 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"concept:TUAMRELNJMMDMT-UHFFFAOYSA-N" ] }, { "id": "concept:TUBQDCKAWGHZPF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "21564-17-0", "56532-60-6", "56996-45-3", "6441-45-8", "64441-45-8" ], "formula": "C9H6N2S3", "inchi": "InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2", "iupacName": "2-(thiocyanatomethylsulfanyl)-1,3-benzothiazole", "pubchem": "30692", "smiles": "C1=CC=C2C(=C1)N=C(S2)SCSC#N", "inchikey": "TUBQDCKAWGHZPF-UHFFFAOYSA-N", "seeAlso": "compound:30692", "inScheme": "conceptscheme:chemische_stof", "notation": "TCMTB", "prefLabel": "2-(thiocyanomethylthio)benzothiazool" }, { "id": "concept:TUGYIJVAYAHHHM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "189-55-9", "formula": "C24H14", "inchi": "InChI=1S/C24H14/c1-3-7-19-15(5-1)13-17-9-10-18-14-16-6-2-4-8-20(16)22-12-11-21(19)23(17)24(18)22/h1-14H", "iupacName": 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"(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid", "pubchem": "54687", "smiles": "CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O", "inchikey": "TUZYXOIXSAXUGO-PZAWKZKUSA-N", "seeAlso": "compound:54687", "inScheme": "conceptscheme:chemische_stof", "notation": "pravstne", "prefLabel": "pravastatine" }, { "id": "concept:TVDSBUOJIPERQY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "107-19-7", "formula": "C3H4O", "inchi": "InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2", "iupacName": "Prop-2-yn-1-ol", "pubchem": "7859", "smiles": "C#CCO", "inchikey": "TVDSBUOJIPERQY-UHFFFAOYSA-N", "seeAlso": "compound:7859", "inScheme": "conceptscheme:chemische_stof", "notation": "propgachl", "prefLabel": "propargylalcohol" }, { "id": "concept:TVFDJXOCXUVLDH-AKLPVKDBSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14234-29-8", "formula": "Cs", "inchi": "InChI=1S/Cs/i1+3", "iupacName": "cesium-136", "pubchem": "6335316", "smiles": "[Cs]", "inchikey": "TVFDJXOCXUVLDH-AKLPVKDBSA-N", "seeAlso": "compound:6335316", "inScheme": "conceptscheme:chemische_stof", "notation": "Cs136", "prefLabel": "cesium 136" }, { "id": "concept:TVFDJXOCXUVLDH-BJUDXGSMSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15758-03-9", "formula": "Cs", "inchi": "InChI=1S/Cs/i1-1", "iupacName": "cesium-132", "pubchem": "6337088", "smiles": "[Cs]", "inchikey": "TVFDJXOCXUVLDH-BJUDXGSMSA-N", "seeAlso": "compound:6337088", "inScheme": "conceptscheme:chemische_stof", "notation": "Cs132", "prefLabel": "cesium 132" }, { "id": "concept:TVFDJXOCXUVLDH-OUBTZVSYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13967-70-9", "formula": "Cs", "inchi": "InChI=1S/Cs/i1+1", "iupacName": "cesium-134", "pubchem": "6335485", "smiles": "[Cs]", "inchikey": "TVFDJXOCXUVLDH-OUBTZVSYSA-N", "seeAlso": "compound:6335485", "inScheme": "conceptscheme:chemische_stof", "notation": "Cs134", "prefLabel": "cesium 134" }, { "id": "concept:TVFDJXOCXUVLDH-RNFDNDRNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "10045-97-3", "formula": "Cs", "inchi": "InChI=1S/Cs/i1+4", "iupacName": "cesium-137", "pubchem": "5486527", "smiles": "[Cs]", "inchikey": "TVFDJXOCXUVLDH-RNFDNDRNSA-N", "seeAlso": "compound:5486527", "inScheme": "conceptscheme:chemische_stof", "notation": "Cs137", "prefLabel": "cesium 137" }, { "id": "concept:TVFDJXOCXUVLDH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "24347-12-4", "7440-46-2" ], "formula": "Cs", "inchi": "InChI=1S/Cs", "iupacName": "CESIUM", "pubchem": "5354618", "smiles": "[Cs]", "inchikey": "TVFDJXOCXUVLDH-UHFFFAOYSA-N", "seeAlso": "compound:5354618", "inScheme": "conceptscheme:chemische_stof", "notation": "Cs", "prefLabel": "cesium" }, { "id": "concept:TVFJAZCVMOXQRK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "17756-73-9", "51000-52-3" ], "formula": "C12H22O2", "inchi": "InChI=1S/C12H22O2/c1-5-14-11(13)9-7-6-8-10-12(2,3)4/h5H,1,6-10H2,2-4H3", "iupacName": "ethenyl 7,7-dimethyloctanoate", "pubchem": "162097", "smiles": "CC(C)(C)CCCCCC(=O)OC=C", "inchikey": "TVFJAZCVMOXQRK-UHFFFAOYSA-N", "seeAlso": "compound:162097", "inScheme": "conceptscheme:chemische_stof", "notation": "neoC10azetnE", "prefLabel": "neodecaanzuur ethenylester" }, { "id": "concept:TVLSRXXIMLFWEO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "67747-09-5", "68444-81-5" ], "formula": "C15H16Cl3N3O2", "inchi": "InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3", "iupacName": "N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide", "pubchem": "73665", "smiles": "CCCN(CCOC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)N2C=CN=C2", "inchikey": "TVLSRXXIMLFWEO-UHFFFAOYSA-N", "seeAlso": "compound:73665", "closeMatch": [ "wise:CAS_67747-09-5", "concept:TVLSRXXIMLFWEO-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_67747-09-5", "concept:TVLSRXXIMLFWEO-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_67747-09-5", "concept:TVLSRXXIMLFWEO-UHFFFAOYSA-N" ], "notation": "proClaz", "prefLabel": "prochloraz", "semanticRelation": [ "wise:CAS_67747-09-5", "concept:TVLSRXXIMLFWEO-UHFFFAOYSA-N" ] }, { "id": "concept:TVMXDCGIABBOFY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "111-65-9", "31372-91-5", "50985-84-7" ], "formula": "C8H18", "inchi": "InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3", "iupacName": "octane", "pubchem": "356", "smiles": "CCCCCCCC", "inchikey": "TVMXDCGIABBOFY-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2 'paraffinische koolwaterstoffen (behalve methaan)'", "seeAlso": "compound:356", "altLabel": "n-octaan", "inScheme": "conceptscheme:chemische_stof", "notation": "C8a", "prefLabel": "octaan" }, { "id": "concept:TVPFLPJBESCUKI-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "128-03-0", "81990-01-4" ], "formula": "C3H6KNS2", "inchi": "InChI=1S/C3H7NS2.K/c1-4(2)3(5)6;/h1-2H3,(H,5,6);/q;+1/p-1", "iupacName": "potassium dimethylaminomethanedithioate", "pubchem": "31396", "smiles": "CN(C)C(=S)[S-].[K+]", "inchikey": "TVPFLPJBESCUKI-UHFFFAOYSA-M", "seeAlso": "compound:31396", "inScheme": "conceptscheme:chemische_stof", "notation": "KDC1yDtocbmt", "prefLabel": "kaliumdimethyldithiocarbamaat" }, { "id": "concept:TVYLLZQTGLZFBW-ZBFHGGJFSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "27203-92-5", "formula": "C16H25NO2", "inchi": "InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1", "iupacName": "(1R,2R)-2-(dimethylaminomethyl)-1-(3-methoxyphenyl)cyclohexan-1-ol", "pubchem": "33741", "smiles": "CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)O", "inchikey": "TVYLLZQTGLZFBW-ZBFHGGJFSA-N", "seeAlso": "compound:33741", "inScheme": "conceptscheme:chemische_stof", "notation": "tramdl", "prefLabel": "tramadol" }, { "id": "concept:TWFZGCMQGLPBSX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "102040-01-7", "105268-95-9", "10605-21-7", "110342-67-1", "212384-28-6", "37953-07-4", "39413-19-9", "59758-95-1", "63090-40-4", "63278-70-6" ], "formula": "C9H9N3O2", "inchi": "InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)", "iupacName": "methyl N-(1H-benzimidazol-2-yl)carbamate", "pubchem": "25429", "smiles": "COC(=O)NC1=NC2=CC=CC=C2N1", "inchikey": "TWFZGCMQGLPBSX-UHFFFAOYSA-N", "seeAlso": "compound:25429", "closeMatch": [ "wise:CAS_10605-21-7", "concept:TWFZGCMQGLPBSX-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_10605-21-7", "concept:TWFZGCMQGLPBSX-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_10605-21-7", "concept:TWFZGCMQGLPBSX-UHFFFAOYSA-N" ], "notation": "carbdzm", "prefLabel": "carbendazim", "semanticRelation": [ "wise:CAS_10605-21-7", "concept:TWFZGCMQGLPBSX-UHFFFAOYSA-N" ] }, { "id": "concept:TWIMUEGVLWNOMO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "27177-01-1", "formula": "C27H48O7", "inchi": "InChI=1S/C27H48O7/c1-2-3-4-5-6-7-8-11-26-12-9-10-13-27(26)34-25-24-33-23-22-32-21-20-31-19-18-30-17-16-29-15-14-28/h9-10,12-13,28H,2-8,11,14-25H2,1H3", "iupacName": "2-[2-[2-[2-[2-[2-(2-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol", "pubchem": "168665", "smiles": "CCCCCCCCCC1=CC=CC=C1OCCOCCOCCOCCOCCOCCO", "inchikey": "TWIMUEGVLWNOMO-UHFFFAOYSA-N", "seeAlso": "compound:168665", "inScheme": "conceptscheme:chemische_stof", "notation": "NPEO6", "prefLabel": "nonylfenolhexaethoxylaat" }, { "id": "concept:TWRXJAOTZQYOKJ-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12285-34-6", "77069-22-8", "7786-30-3" ], "formula": "Cl2Mg", "inchi": "InChI=1S/2ClH.Mg/h2*1H;/q;;+2/p-2", "iupacName": "Magnesium dichloride", "pubchem": "24584", "smiles": "[Mg+2].[Cl-].[Cl-]", "inchikey": "TWRXJAOTZQYOKJ-UHFFFAOYSA-L", "seeAlso": "compound:24584", "inScheme": "conceptscheme:chemische_stof", "notation": "MgCl2", "prefLabel": "magnesiumchloride" }, { "id": "concept:TWXDDNPPQUTEOV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "300-42-5", "4298-16-2" ], "formula": "C10H16ClN", "inchi": "InChI=1S/C10H15N.ClH/c1-9(11-2)8-10-6-4-3-5-7-10;/h3-7,9,11H,8H2,1-2H3;1H", "iupacName": "N-methyl-1-phenylpropan-2-amine hydrochloride", "pubchem": "9306", "smiles": "CC(CC1=CC=CC=C1)NC.Cl", "inchikey": "TWXDDNPPQUTEOV-UHFFFAOYSA-N", "seeAlso": "compound:9306", "inScheme": "conceptscheme:chemische_stof", "notation": "methafAeHCl", "prefLabel": "methamfetamine hydrochloride" }, { "id": "concept:TXCDCPKCNAJMEE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "132-64-9", "214827-48-2" ], "formula": "C12H8O", "inchi": "InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H", "iupacName": "dibenzofuran", "pubchem": "568", "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3O2", "inchikey": "TXCDCPKCNAJMEE-UHFFFAOYSA-N", "seeAlso": "compound:568", "inScheme": "conceptscheme:chemische_stof", "notation": "Dbzfrn", "prefLabel": "dibenzofuran" }, { "id": "concept:TXCGAZHTZHNUAI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "882-09-7", "formula": "C10H11ClO3", "inchi": "InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)", "iupacName": "2-(4-Chlorophenoxy)-2-methylpropanoic acid", "pubchem": "2797", "smiles": "CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl", "inchikey": "TXCGAZHTZHNUAI-UHFFFAOYSA-N", "seeAlso": "compound:2797", "inScheme": "conceptscheme:chemische_stof", "notation": "clofbnzr", "prefLabel": "clofibrinezuur" }, { "id": "concept:TXEYQDLBPFQVAA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "75-73-0", "formula": "CF4", "inchi": "InChI=1S/CF4/c2-1(3,4)5", "iupacName": "tetrafluoromethane", "pubchem": "6393", "smiles": "C(F)(F)(F)F", "inchikey": "TXEYQDLBPFQVAA-UHFFFAOYSA-N", "seeAlso": "compound:6393", "altLabel": [ "koolstoffluoride", "perfluormethaan" ], "definition": "Tetrafluormethaan is een kleurloos, onbrandbaar gas. Het wordt als vloeistof onder druk verzonden. Bij hoge concentraties kan het verdovend werken. Bij langdurige blootstelling aan vuur of hitte kunnen de containers met geweld scheuren en wegschieten. Het wordt gebruikt als koelmiddel.", "inScheme": "conceptscheme:chemische_stof", "notation": "CF4", "note": "Tetrafluormethaan is een kleurloos, onbrandbaar gas. Het wordt als vloeistof onder druk verzonden. Bij hoge concentraties kan het verdovend werken. Bij langdurige blootstelling aan vuur of hitte kunnen de containers met geweld scheuren en wegschieten. Het wordt gebruikt als koelmiddel.", "prefLabel": "tetrafluormethaan" }, { "id": "concept:TXGIGTRUEITPSC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "757124-72-4", "formula": "C6H5F9O3S", "inchi": "InChI=1S/C6H5F9O3S/c7-3(8,1-2-19(16,17)18)4(9,10)5(11,12)6(13,14)15/h1-2H2,(H,16,17,18)", "iupacName": "3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonic acid", "pubchem": "20734543", "smiles": "C(CS(=O)(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F", "inchikey": "TXGIGTRUEITPSC-UHFFFAOYSA-N", "seeAlso": "compound:20734543", "inScheme": "conceptscheme:chemische_stof", "notation": "4:2 FTS", "prefLabel": "4:2 fluortelomeersulfonzuur" }, { "id": "concept:TXVHTIQJNYSSKO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "192-97-2", "73467-76-2" ], "formula": "C20H12", "inchi": "InChI=1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H", "iupacName": "benzo[e]pyrene", "pubchem": "9128", "smiles": "C1=CC=C2C(=C1)C3=CC=CC4=C3C5=C(C=CC=C25)C=C4", "inchikey": "TXVHTIQJNYSSKO-UHFFFAOYSA-N", "seeAlso": "compound:9128", "closeMatch": [ "wise:CAS_192-97-2", "concept:TXVHTIQJNYSSKO-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_192-97-2", "concept:TXVHTIQJNYSSKO-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_192-97-2", "concept:TXVHTIQJNYSSKO-UHFFFAOYSA-N" ], "notation": "BeP", "prefLabel": "benzo(e)pyreen", "semanticRelation": [ "wise:CAS_192-97-2", "concept:TXVHTIQJNYSSKO-UHFFFAOYSA-N" ] }, { "id": "concept:TYEDCFVCFDKSBK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "41411-64-7", "formula": "C12H3Cl7", "inchi": "InChI=1S/C12H3Cl7/c13-5-2-1-4(3-6(5)14)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H", "iupacName": "1,2,3,4,5-pentachloro-6-(3,4-dichlorophenyl)benzene", "pubchem": "38857", "smiles": "C1=CC(=C(C=C1C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "TYEDCFVCFDKSBK-UHFFFAOYSA-N", "seeAlso": "compound:38857", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB190", "prefLabel": "2,3,3',4,4',5,6-heptachloorbifenyl" }, { "id": "concept:TYIYMOAHACZAMQ-CQSZACIVSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "122008-85-9", "formula": "C20H20FNO4", "inchi": "InChI=1S/C20H20FNO4/c1-3-4-11-24-20(23)14(2)25-16-6-8-17(9-7-16)26-19-10-5-15(13-22)12-18(19)21/h5-10,12,14H,3-4,11H2,1-2H3/t14-/m1/s1", "iupacName": "butyl (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoate", "pubchem": "180089", "smiles": "CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)C#N)F", "inchikey": "TYIYMOAHACZAMQ-CQSZACIVSA-N", "seeAlso": "compound:180089", "inScheme": "conceptscheme:chemische_stof", "notation": "cyhlfC4y", "prefLabel": "cyhalofop-butyl" }, { "id": "concept:TYMLOMAKGOJONV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "100-01-6", "38013-32-0" ], "formula": "C6H6N2O2", "inchi": "InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2", "iupacName": "['4-Nitroaniline', 'N,N-dihydroxybenzene-1,4-diamine']", "pubchem": "7475", "smiles": "C1=CC(=CC=C1N)[N+](=O)[O-]", "inchikey": "TYMLOMAKGOJONV-UHFFFAOYSA-N", "seeAlso": "compound:7475", "inScheme": "conceptscheme:chemische_stof", "notation": "4NO2An", "prefLabel": "4-nitroaniline" }, { "id": "concept:TYYBFXNZMFNZJT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "59017-64-0", "formula": "C24H21I6N5O8", "inchi": "InChI=1S/C24H21I6N5O8/c1-7(37)35(3)20-17(29)10(21(39)31-2)13(25)11(18(20)30)23(41)33-6-8(38)34-19-15(27)9(22(40)32-4-5-36)14(26)12(16(19)28)24(42)43/h36H,4-6H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,38)(H,42,43)", "iupacName": "3-[[2-[[3-(acetyl-methylamino)-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid", "pubchem": "3742", "smiles": "CC(=O)N(C)C1=C(C(=C(C(=C1I)C(=O)NCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NCCO)I)I)C(=O)NC)I", "inchikey": "TYYBFXNZMFNZJT-UHFFFAOYSA-N", "seeAlso": "compound:3742", "inScheme": "conceptscheme:chemische_stof", "notation": "joxgnzr", "prefLabel": "joxaglinezuur" }, { "id": "concept:TZBJGXHYKVUXJN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "446-72-0", "formula": "C15H10O5", "inchi": "InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H", "iupacName": "5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one", "pubchem": "5280961", "smiles": "C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O", "inchikey": "TZBJGXHYKVUXJN-UHFFFAOYSA-N", "seeAlso": "compound:5280961", "inScheme": "conceptscheme:chemische_stof", "notation": "gensn", "prefLabel": "genistein" }, { "id": "concept:TZBPRYIIJAJUOY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "23505-41-1", "formula": "C13H24N3O3PS", "inchi": "InChI=1S/C13H24N3O3PS/c1-6-16(7-2)13-14-11(5)10-12(15-13)19-20(21,17-8-3)18-9-4/h10H,6-9H2,1-5H3", "iupacName": "4-diethoxyphosphinothioyloxy-N,N-diethyl-6-methylpyrimidin-2-amine", "pubchem": "31957", "smiles": "CCN(CC)C1=NC(=CC(=N1)OP(=S)(OCC)OCC)C", "inchikey": "TZBPRYIIJAJUOY-UHFFFAOYSA-N", "seeAlso": "compound:31957", "inScheme": "conceptscheme:chemische_stof", "notation": "C2yprmfs", "prefLabel": "ethylpirimifos" }, { "id": "concept:TZIHFWKZFHZASV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "107-31-3", "formula": "C2H4O2", "inchi": "InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3", "iupacName": "METHYL FORMATE", "pubchem": "7865", "smiles": "COC=O", "inchikey": "TZIHFWKZFHZASV-UHFFFAOYSA-N", "comment": "VLAREM II bijlage 4.4.2", "seeAlso": "compound:7865", "altLabel": [ "methylformaat", "methylformiaat" ], "inScheme": "conceptscheme:chemische_stof", "notation": "C1yfmt", "prefLabel": "methylformiaat" }, { "id": "concept:TZIZWYVVGLXXFV-FLRHRWPCSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "5611-51-8", "formula": "C30H41FO7", "inchi": "InChI=1S/C30H41FO7/c1-25(2,3)15-24(35)36-16-22(34)30-23(37-26(4,5)38-30)13-20-19-9-8-17-12-18(32)10-11-27(17,6)29(19,31)21(33)14-28(20,30)7/h10-12,19-21,23,33H,8-9,13-16H2,1-7H3/t19-,20-,21-,23+,27-,28-,29-,30+/m0/s1", "iupacName": "[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 3,3-dimethylbutanoate", "pubchem": "21826", "smiles": "CC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)COC(=O)CC(C)(C)C)C)O)F)C)C", "inchikey": "TZIZWYVVGLXXFV-FLRHRWPCSA-N", "seeAlso": "compound:21826", "inScheme": "conceptscheme:chemische_stof", "notation": "TacnlnHxactn", "prefLabel": "triamcinolonehexacetonide" }, { "id": "concept:TZMHVHLTPWKZCI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "52663-71-5", "formula": "C12H3Cl7", "inchi": "InChI=1S/C12H3Cl7/c13-5-2-1-4(9(16)10(5)17)8-6(14)3-7(15)11(18)12(8)19/h1-3H", "iupacName": "1,2,3,5-tetrachloro-4-(2,3,4-trichlorophenyl)benzene", "pubchem": "40478", "smiles": "C1=CC(=C(C(=C1C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "TZMHVHLTPWKZCI-UHFFFAOYSA-N", "seeAlso": "compound:40478", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB171", "prefLabel": "2,2',3,3',4,4',6-heptachloorbifenyl" }, { "id": "concept:TZOVOULUMXXLOJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "103-19-5", "formula": "C14H14S2", "inchi": "InChI=1S/C14H14S2/c1-11-3-7-13(8-4-11)15-16-14-9-5-12(2)6-10-14/h3-10H,1-2H3", "iupacName": "1-methyl-4-(4-methylphenyl)disulfanylbenzene", "pubchem": "66027", "smiles": "CC1=CC=C(C=C1)SSC2=CC=C(C=C2)C", "inchikey": "TZOVOULUMXXLOJ-UHFFFAOYSA-N", "seeAlso": "compound:66027", "inScheme": "conceptscheme:chemische_stof", "notation": "DC1yDFyeDS", "prefLabel": "dimethyldifenyleendisulfide" }, { "id": "concept:TZRXHJWUDPFEEY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "103842-90-6", "108736-71-6", "53025-84-6", "78-11-5" ], "formula": "C5H8N4O12", "inchi": "InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2", "iupacName": "[3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate", "pubchem": "6518", "smiles": "C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-]", "inchikey": "TZRXHJWUDPFEEY-UHFFFAOYSA-N", "seeAlso": "compound:6518", "altLabel": "pentaerythritoltetranitraat (PETN)", "inScheme": "conceptscheme:chemische_stof", "notation": "PeerttT4NO3", "prefLabel": "pentaerythritoltetranitraat (petn)" }, { "id": "concept:UAEPNZWRGJTJPN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "108-87-2", "formula": "C7H14", "inchi": "InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3", "iupacName": "Methylcyclohexane", "pubchem": "7962", "smiles": "CC1CCCCC1", "inchikey": "UAEPNZWRGJTJPN-UHFFFAOYSA-N", "seeAlso": "compound:7962", "inScheme": "conceptscheme:chemische_stof", "notation": "C1yccC6a", "prefLabel": "methylcyclohexaan" }, { "id": "concept:UAIXRPCCYXNJMQ-CHLZSUIASA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "52485-79-7", "53152-21-9", "53187-13-6", "55327-62-3", "64425-21-4" ], "formula": "C29H42ClNO4", "inchi": "InChI=1S/C29H41NO4.ClH/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28;/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3;1H/t20-,21-,24-,26+,27-,28+,29?;/m1./s1", "iupacName": "(1S,2S,6R,14R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol;hydrochloride", "pubchem": "11969480", "smiles": "CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O.Cl", "inchikey": "UAIXRPCCYXNJMQ-CHLZSUIASA-N", "seeAlso": "compound:11969480", "inScheme": "conceptscheme:chemische_stof", "notation": "bupofne", "prefLabel": "buprenorfine" }, { "id": "concept:UAOMVDZJSHZZME-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "108-18-9", "formula": "C6H15N", "inchi": "InChI=1S/C6H15N/c1-5(2)7-6(3)4/h5-7H,1-4H3", "iupacName": "N-propan-2-ylpropan-2-amine", "pubchem": "7912", "smiles": "CC(C)NC(C)C", "inchikey": "UAOMVDZJSHZZME-UHFFFAOYSA-N", "seeAlso": "compound:7912", "inScheme": "conceptscheme:chemische_stof", "notation": "DiC3yAe", "prefLabel": "diisopropylamine" }, { "id": "concept:UATJOMSPNYCXIX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "99-35-4", "formula": "C6H3N3O6", "inchi": "InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H", "iupacName": "1,3,5-Trinitrobenzene", "pubchem": "7434", "smiles": "C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", "inchikey": "UATJOMSPNYCXIX-UHFFFAOYSA-N", "seeAlso": "compound:7434", "inScheme": "conceptscheme:chemische_stof", "notation": "135TNO2Ben", "prefLabel": "1,3,5-trinitrobenzeen" }, { "id": "concept:UAUDZVJPLUQNMU-KTKRTIGZSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "112-84-5", "116749-29-2", "80399-99-1", "93050-58-9" ], "formula": "C22H43NO", "inchi": "InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9-", "iupacName": "(Z)-Docos-13-enamide", "pubchem": "5365371", "smiles": "CCCCCCCCC=CCCCCCCCCCCCC(=O)N", "inchikey": "UAUDZVJPLUQNMU-KTKRTIGZSA-N", "seeAlso": "compound:5365371", "altLabel": "cis-13-docosenamide", "inScheme": "conceptscheme:chemische_stof", "notation": "c13C22eAd", "prefLabel": "cis-13-Docosenamide" }, { "id": "concept:UBCKGWBNUIFUST-BJMVGYQFSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "22248-79-9", "961-11-5" ], "formula": "C10H9Cl4O4P", "inchi": "InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3/b10-5+", "iupacName": "[(E)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl] dimethyl phosphate", "pubchem": "5842000", "smiles": "COP(=O)(OC)OC(=CCl)C1=CC(=C(C=C1Cl)Cl)Cl", "inchikey": "UBCKGWBNUIFUST-BJMVGYQFSA-N", "seeAlso": "compound:5842000", "altLabel": [ "cis-tetrachloorvinfos (Z-isomeer)", "cis-tetrachloorvinfos (z-isomeer)", "tetrachloorvinfos" ], "inScheme": "conceptscheme:chemische_stof", "notation": [ "T4Clvfs", "cT4Clvfs" ], "prefLabel": "tetrachloorvinfos (mixed isomeren)" }, { "id": "concept:UBOXGVDOUJQMTN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "79-00-5", "formula": "C2H3Cl3", "inchi": "InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2", "iupacName": "1,1,2-TRICHLOROETHANE", "pubchem": "6574", "smiles": "C(C(Cl)Cl)Cl", "inchikey": "UBOXGVDOUJQMTN-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2", "seeAlso": "compound:6574", "closeMatch": [ "wise:CAS_79-00-5", "concept:UBOXGVDOUJQMTN-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_79-00-5", "concept:UBOXGVDOUJQMTN-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_79-00-5", "concept:UBOXGVDOUJQMTN-UHFFFAOYSA-N" ], "notation": "112TClC2a", "prefLabel": "1,1,2-trichloorethaan", "semanticRelation": [ "wise:CAS_79-00-5", "concept:UBOXGVDOUJQMTN-UHFFFAOYSA-N" ] }, { "id": "concept:UBUCNCOMADRQHX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "86-30-6", "formula": "C12H10N2O", "inchi": "InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H", "iupacName": "N,N-di(phenyl)nitrous amide", "pubchem": "6838", "smiles": "C1=CC=C(C=C1)N(C2=CC=CC=C2)N=O", "inchikey": "UBUCNCOMADRQHX-UHFFFAOYSA-N", "seeAlso": "compound:6838", "inScheme": "conceptscheme:chemische_stof", "notation": "DFyNOAe", "prefLabel": "difenylnitrosamine" }, { "id": "concept:UCKMPCXJQFINFW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "18496-25-8", "formula": "S-2", "inchi": "InChI=1S/S/q-2", "iupacName": "Sulfide", "pubchem": "29109", "smiles": "[S-2]", "inchikey": "UCKMPCXJQFINFW-UHFFFAOYSA-N", "seeAlso": "compound:29109", "altLabel": "sulfide (opgeloste en in zuur milieu oplosbare)", "inScheme": "conceptscheme:chemische_stof", "notation": "S-", "prefLabel": "sulfide" }, { "id": "concept:UCLKLGIYGBLTSM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "52112-04-6", "52712-04-6" ], "formula": "C12H4Cl6", "inchi": "InChI=1S/C12H4Cl6/c13-5-1-2-8(14)6(3-5)7-4-9(15)11(17)12(18)10(7)16/h1-4H", "iupacName": "1,2,3,4-tetrachloro-5-(2,5-dichlorophenyl)benzene", "pubchem": "40234", "smiles": "C1=CC(=C(C=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl", "inchikey": "UCLKLGIYGBLTSM-UHFFFAOYSA-N", "seeAlso": "compound:40234", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB141", "prefLabel": "2,2',3,4,5,5'-hexachloorbifenyl" }, { "id": "concept:UCNVFOCBFJOQAL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12002-54-9", "68679-99-2", "72-55-9" ], "formula": "C14H8Cl4", "inchi": "InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H", "iupacName": "1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene", "pubchem": "3035", "smiles": "C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl", "inchikey": "UCNVFOCBFJOQAL-UHFFFAOYSA-N", "seeAlso": "compound:3035", "altLabel": [ "4,4'-dichloordifenyldichlooretheen", "p,p’-dde" ], "closeMatch": [ "wise:CAS_72-55-9", "concept:UCNVFOCBFJOQAL-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_72-55-9", "concept:UCNVFOCBFJOQAL-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_72-55-9", "concept:UCNVFOCBFJOQAL-UHFFFAOYSA-N" ], "notation": "44DDE", "prefLabel": "pp'dichloordifenyldichlooretheen", "semanticRelation": [ "wise:CAS_72-55-9", "concept:UCNVFOCBFJOQAL-UHFFFAOYSA-N" ] }, { "id": "concept:UCRQJBCLZKHOGX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13432-25-2", "formula": "C8H18O", "inchi": "InChI=1S/C8H18O/c1-5-7(4)8(9)6(2)3/h6-9H,5H2,1-4H3", "iupacName": "2,4-Dimethylhexan-3-ol", "pubchem": "98257", "smiles": "CCC(C)C(C(C)C)O", "inchikey": "UCRQJBCLZKHOGX-UHFFFAOYSA-N", "seeAlso": "compound:98257", "inScheme": "conceptscheme:chemische_stof", "notation": "24DC1y3C6ol", "prefLabel": "2,4-dimethyl-3-hexanol" }, { "id": "concept:UCSJYZPVAKXKNQ-HZYVHMACSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "57-92-1", "formula": "C21H39N7O12", "inchi": "InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1", "iupacName": "2-[(1S,2R,3R,4S,5R,6R)-5-(diaminomethylideneamino)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methylaminooxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine", "pubchem": "19649", "smiles": "CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O", "inchikey": "UCSJYZPVAKXKNQ-HZYVHMACSA-N", "seeAlso": "compound:19649", "inScheme": "conceptscheme:chemische_stof", "notation": "streptmcne", "prefLabel": "streptomycine" }, { "id": "concept:UCVPKAZCQPRWAY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "523-31-9", "formula": "C22H18O4", "inchi": "InChI=1S/C22H18O4/c23-21(25-15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)22(24)26-16-18-11-5-2-6-12-18/h1-14H,15-16H2", "iupacName": "bis(phenylmethyl) benzene-1,2-dicarboxylate", "pubchem": "220773", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2C(=O)OCC3=CC=CC=C3", "inchikey": "UCVPKAZCQPRWAY-UHFFFAOYSA-N", "seeAlso": "compound:220773", "inScheme": "conceptscheme:chemische_stof", "notation": "DbzFt", "prefLabel": "dibenzylftalaat" }, { "id": "concept:UCZDDMGNCJJAHK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "5278-95-5", "formula": "C2HBr2ClO2", "inchi": "InChI=1S/C2HBr2ClO2/c3-2(4,5)1(6)7/h(H,6,7)", "iupacName": "2,2-dibromo-2-chloroacetic acid", "pubchem": "115266", "smiles": "C(=O)(C(Cl)(Br)Br)O", "inchikey": "UCZDDMGNCJJAHK-UHFFFAOYSA-N", "seeAlso": "compound:115266", "inScheme": "conceptscheme:chemische_stof", "notation": "DBrClHAc", "prefLabel": "dibroomchloorazijnzuur" }, { "id": "concept:UDCDOJQOXWCCSD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "66840-71-9", "formula": "C9H14N2O2S", "inchi": "InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3", "iupacName": "1-(dimethylsulfamoylamino)-4-methylbenzene", "pubchem": "738302", "smiles": "CC1=CC=C(C=C1)NS(=O)(=O)N(C)C", "inchikey": "UDCDOJQOXWCCSD-UHFFFAOYSA-N", "seeAlso": "compound:738302", "inScheme": "conceptscheme:chemische_stof", "notation": "DMST", "prefLabel": "4-dimethylaminosulfotoluidide" }, { "id": "concept:UDHXJZHVNHGCEC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3691-35-8", "formula": "C23H15ClO3", "inchi": "InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H", "iupacName": "2-[2-(4-chlorophenyl)-2-phenylacetyl]indene-1,3-dione", "pubchem": "19402", "smiles": "C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)C(=O)C3C(=O)C4=CC=CC=C4C3=O", "inchikey": "UDHXJZHVNHGCEC-UHFFFAOYSA-N", "seeAlso": "compound:19402", "inScheme": "conceptscheme:chemische_stof", "notation": "clfcnn", "prefLabel": "chloorfacinon" }, { "id": "concept:UDIPTWFVPPPURJ-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "139-05-9", "53170-91-5", "61373-78-2" ], "formula": "C6H12NNaO3S", "inchi": "InChI=1S/C6H13NO3S.Na/c8-11(9,10)7-6-4-2-1-3-5-6;/h6-7H,1-5H2,(H,8,9,10);/q;+1/p-1", "iupacName": "Sodium N-cyclohexylsulfamate", "pubchem": "8751", "smiles": "C1CCC(CC1)NS(=O)(=O)[O-].[Na+]", "inchikey": "UDIPTWFVPPPURJ-UHFFFAOYSA-M", "seeAlso": "compound:8751", "inScheme": "conceptscheme:chemische_stof", "notation": "Naccmt", "prefLabel": "natriumcyclamaat" }, { "id": "concept:UDMZPLROONOSEF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "52663-68-0", "formula": "C12H3Cl7", "inchi": "InChI=1S/C12H3Cl7/c13-5-2-7(15)6(14)1-4(5)10-11(18)8(16)3-9(17)12(10)19/h1-3H", "iupacName": "1,2,4,5-tetrachloro-3-(2,4,5-trichlorophenyl)benzene", "pubchem": "40475", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl", "inchikey": "UDMZPLROONOSEF-UHFFFAOYSA-N", "seeAlso": "compound:40475", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB187", "prefLabel": "2,2',3,4',5,5',6-heptachloorbifenyl" }, { "id": "concept:UDPGUMQDCGORJQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "16672-87-0", "73020-07-2", "82375-49-3" ], "formula": "C2H6ClO3P", "inchi": "InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6)", "iupacName": "2-Chloroethylphosphonic acid", "pubchem": "27982", "smiles": "C(CCl)P(=O)(O)O", "inchikey": "UDPGUMQDCGORJQ-UHFFFAOYSA-N", "seeAlso": "compound:27982", "inScheme": "conceptscheme:chemische_stof", "notation": "etfn", "prefLabel": "ethefon" }, { "id": "concept:UEBFLTZXUXZPJO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13750-81-7", "formula": "C5H6N2O", "inchi": "InChI=1S/C5H6N2O/c1-7-3-2-6-5(7)4-8/h2-4H,1H3", "iupacName": "1-methylimidazole-2-carbaldehyde", "pubchem": "139575", "smiles": "CN1C=CN=C1C=O", "inchikey": "UEBFLTZXUXZPJO-UHFFFAOYSA-N", "seeAlso": "compound:139575", "altLabel": "1-methyl-1H-imidazool-2-carbaldehyde", "inScheme": "conceptscheme:chemische_stof", "notation": "1C1y1Himdz2c", "prefLabel": "1-methyl-1h-imidazool-2-carbaldehyde" }, { "id": "concept:UELITFHSCLAHKR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "135158-54-2", "formula": "C8H6N2OS2", "inchi": "InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3", "iupacName": "S-Methyl 1,2,3-benzothiadiazole-7-carbothioate", "pubchem": "86412", "smiles": "CSC(=O)C1=C2C(=CC=C1)N=NS2", "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N", "seeAlso": "compound:86412", "altLabel": "acibenzolar-s-methyl", "inScheme": "conceptscheme:chemische_stof", "notation": "acbzlSC1y", "prefLabel": "acibenzolar-S-methyl" }, { "id": "concept:UEMBNLWZFIWQFL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "586-11-8", "formula": "C6H4N2O5", "inchi": "InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H", "iupacName": "3,5-DINITROPHENOL", "pubchem": "11459", "smiles": "C1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]", "inchikey": "UEMBNLWZFIWQFL-UHFFFAOYSA-N", "seeAlso": "compound:11459", "inScheme": "conceptscheme:chemische_stof", "notation": "35DNO2Fol", "prefLabel": "3,5-dinitrofenol" }, { "id": "concept:UETHPMGVZHBAFB-OWOJBTEDSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "128-42-7", "formula": "C14H10N2O10S2", "inchi": "InChI=1S/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)/b2-1+", "iupacName": "['5-nitro-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid', '5-nitro-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid']", "pubchem": "5282251", "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)O)C=CC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O", "inchikey": "UETHPMGVZHBAFB-OWOJBTEDSA-N", "seeAlso": "compound:5282251", "inScheme": "conceptscheme:chemische_stof", "notation": "44DNO2sb22Ds", "prefLabel": "4,4'-dinitrostilbeen-2,2'-disulfonzuur" }, { "id": "concept:UFBJCMHMOXMLKC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "51-28-5", "formula": "C6H4N2O5", "inchi": "InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H", "iupacName": "2,4-Dinitrophenol", "pubchem": "1493", "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O", "inchikey": "UFBJCMHMOXMLKC-UHFFFAOYSA-N", "seeAlso": "compound:1493", "inScheme": "conceptscheme:chemische_stof", "notation": "24DNO2Fol", "prefLabel": "2,4-dinitrofenol" }, { "id": "concept:UFEODZBUAFNAEU-NLRVBDNBSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "361377-29-9", "formula": "C21H16ClFN4O5", "inchi": "InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3/b26-18+", "iupacName": "1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine", "pubchem": "11048796", "smiles": "CON=C(C1=CC=CC=C1OC2=C(C(=NC=N2)OC3=CC=CC=C3Cl)F)C4=NOCCO4", "inchikey": "UFEODZBUAFNAEU-NLRVBDNBSA-N", "seeAlso": "compound:11048796", "inScheme": "conceptscheme:chemische_stof", "notation": "tfluoxsbn", "prefLabel": "trans-fluoxastrobin" }, { "id": "concept:UFFBMTHBGFGIHF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "87-62-7", "formula": "C8H11N", "inchi": "InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3", "iupacName": "2,6-Dimethylaniline", "pubchem": "6896", "smiles": "CC1=C(C(=CC=C1)C)N", "inchikey": "UFFBMTHBGFGIHF-UHFFFAOYSA-N", "seeAlso": "compound:6896", "inScheme": "conceptscheme:chemische_stof", "notation": "26xyldne", "prefLabel": "2,6-xylidine" }, { "id": "concept:UFHFLCQGNIYNRP-JMRXTUGHSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "10028-17-8", "formula": "H2", "inchi": "InChI=1S/H2/h1H/i1+2T", "iupacName": "Tritium", "pubchem": "24824", "smiles": "[HH]", "inchikey": "UFHFLCQGNIYNRP-JMRXTUGHSA-N", "seeAlso": "compound:24824", "closeMatch": [ "wise:CAS_10028-17-8", "concept:UFHFLCQGNIYNRP-JMRXTUGHSA-N" ], "exactMatch": [ "wise:CAS_10028-17-8", "concept:UFHFLCQGNIYNRP-JMRXTUGHSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_10028-17-8", "concept:UFHFLCQGNIYNRP-JMRXTUGHSA-N" ], "notation": "H3", "prefLabel": "tritium", "semanticRelation": [ "wise:CAS_10028-17-8", "concept:UFHFLCQGNIYNRP-JMRXTUGHSA-N" ] }, { "id": "concept:UFHLMYOGRXOCSL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "50512-35-1", "formula": "C12H18O4S2", "inchi": "InChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3", "iupacName": "dipropan-2-yl 2-(1,3-dithiolan-2-ylidene)propanedioate", "pubchem": "39681", "smiles": "CC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)C", "inchikey": "UFHLMYOGRXOCSL-UHFFFAOYSA-N", "seeAlso": "compound:39681", "inScheme": "conceptscheme:chemische_stof", "notation": "iptoln", "prefLabel": "isoprothiolan" }, { "id": "concept:UFNOUKDBUJZYDE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "113096-99-4", "94361-06-5" ], "formula": "C15H18ClN3O", "inchi": "InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3", "iupacName": "2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol", "pubchem": "86132", "smiles": "CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O", "inchikey": "UFNOUKDBUJZYDE-UHFFFAOYSA-N", "seeAlso": "compound:86132", "inScheme": "conceptscheme:chemische_stof", "notation": "cypcnzl", "prefLabel": "cyproconazool" }, { "id": "concept:UFWIBTONFRDIAS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "68412-25-9", "72931-45-4", "91-20-3" ], "formula": "C10H8", "inchi": "InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H", "iupacName": "NAPHTHALENE", "pubchem": "931", "smiles": "C1=CC=C2C=CC=CC2=C1", "inchikey": "UFWIBTONFRDIAS-UHFFFAOYSA-N", "comment": "VLAREM II bijlage 4.4.2", "seeAlso": "compound:931", "altLabel": "naftaleen", "closeMatch": [ "wise:CAS_91-20-3", "concept:UFWIBTONFRDIAS-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_91-20-3", "concept:UFWIBTONFRDIAS-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_91-20-3", "concept:UFWIBTONFRDIAS-UHFFFAOYSA-N" ], "notation": "Naf", "prefLabel": "naftaleen", "semanticRelation": [ "wise:CAS_91-20-3", "concept:UFWIBTONFRDIAS-UHFFFAOYSA-N" ] }, { "id": "concept:UGCNRZFAUBJVPT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13121-70-5", "formula": "C18H35OSn", "inchi": "InChI=1S/3C6H11.H2O.Sn/c3*1-2-4-6-5-3-1;;/h3*1H,2-6H2;1H2;", "iupacName": "tricyclohexyltin hydrate", "pubchem": "6327054", "smiles": "C1CCC(CC1)[Sn](C2CCCCC2)C3CCCCC3.O", "inchikey": "UGCNRZFAUBJVPT-UHFFFAOYSA-N", "seeAlso": "compound:6327054", "inScheme": "conceptscheme:chemische_stof", "notation": "cyhxtn", "prefLabel": "cyhexatin" }, { "id": "concept:UGCSPKPEHQEOSR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "76-12-0", "formula": "C2Cl4F2", "inchi": "InChI=1S/C2Cl4F2/c3-1(4,7)2(5,6)8", "iupacName": "1,1,2,2-Tetrachloro-1,2-difluoroethane", "pubchem": "6427", "smiles": "C(C(F)(Cl)Cl)(F)(Cl)Cl", "inchikey": "UGCSPKPEHQEOSR-UHFFFAOYSA-N", "seeAlso": "compound:6427", "inScheme": "conceptscheme:chemische_stof", "notation": "CFK112", "prefLabel": "1,1,2,2-tetrachloor-1,2-difluorethaan" }, { "id": "concept:UGFAIRIUMAVXCW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "153929-54-5", "155399-52-3", "162342-48-5", "167416-30-0", "18421-60-8", "192819-80-0", "630-08-0", "82063-46-5" ], "formula": "CO", "inchi": "InChI=1S/CO/c1-2", "iupacName": "carbon monoxide", "pubchem": "281", "smiles": "[C-]#[O+]", "inchikey": "UGFAIRIUMAVXCW-UHFFFAOYSA-N", "comment": [ "VLAR II (D2) 'koolmonoxide'", "VLAR II bijl. 4.4.2 'koolstofmonoxide'", "VLAR III (D3, diverse art) 'CO'", "VLAR bijl. 2.5.3. diverse plaatsen 'koolmonoxide'" ], "seeAlso": "compound:281", "altLabel": [ "koolmonoxide", "koolstofmonoxide (CO)" ], "inScheme": "conceptscheme:chemische_stof", "notation": "CO", "prefLabel": "koolstofmonoxide" }, { "id": "concept:UGJMXCAKCUNAIE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "60142-96-3", "formula": "C9H17NO2", "inchi": "InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)", "iupacName": "2-[1-(aminomethyl)cyclohexyl]acetic acid", "pubchem": "3446", "smiles": "C1CCC(CC1)(CC(=O)O)CN", "inchikey": "UGJMXCAKCUNAIE-UHFFFAOYSA-N", "seeAlso": "compound:3446", "inScheme": "conceptscheme:chemische_stof", "notation": "gabptne", "prefLabel": "gabapentine" }, { "id": "concept:UGNWTBMOAKPKBL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "118-75-2", "142655-99-0" ], "formula": "C6Cl4O2", "inchi": "InChI=1S/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11", "iupacName": "2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione", "pubchem": "8371", "smiles": "C1(=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)Cl", "inchikey": "UGNWTBMOAKPKBL-UHFFFAOYSA-N", "seeAlso": "compound:8371", "inScheme": "conceptscheme:chemische_stof", "notation": "chloranl", "prefLabel": "chloranil" }, { "id": "concept:UGPWRRVOLLMHSC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1999-85-5", "formula": "C12H18O2", "inchi": "InChI=1S/C12H18O2/c1-11(2,13)9-6-5-7-10(8-9)12(3,4)14/h5-8,13-14H,1-4H3", "iupacName": "2-[3-(2-hydroxypropan-2-yl)phenyl]propan-2-ol", "pubchem": "74816", "smiles": "CC(C)(C1=CC(=CC=C1)C(C)(C)O)O", "inchikey": "UGPWRRVOLLMHSC-UHFFFAOYSA-N", "seeAlso": "compound:74816", "inScheme": "conceptscheme:chemische_stof", "notation": "aaDHOxDiC3yB", "prefLabel": "alfa,alfa'-dihydroxy-1,3-diisopropylbenzeen" }, { "id": "concept:UHCLFIWDCYOTOL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "52663-63-5", "formula": "C12H4Cl6", "inchi": "InChI=1S/C12H4Cl6/c13-5-1-2-7(14)6(3-5)10-11(17)8(15)4-9(16)12(10)18/h1-4H", "iupacName": "1,2,4,5-tetrachloro-3-(2,5-dichlorophenyl)benzene", "pubchem": "40471", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl", "inchikey": "UHCLFIWDCYOTOL-UHFFFAOYSA-N", "seeAlso": "compound:40471", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB151", "prefLabel": "2,2',3,5,5',6-hexachloorbifenyl" }, { "id": "concept:UHGULLIUJBCTEF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "120045-46-7", "136-95-8", "35858-53-8" ], "formula": "C7H6N2S", "inchi": "InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)", "iupacName": "1,3-benzothiazol-2-amine", "pubchem": "8706", "smiles": "C1=CC=C2C(=C1)N=C(S2)N", "inchikey": "UHGULLIUJBCTEF-UHFFFAOYSA-N", "seeAlso": "compound:8706", "inScheme": "conceptscheme:chemische_stof", "notation": "2Aobztzl", "prefLabel": "2-aminobenzothiazool" }, { "id": "concept:UHHHTIKWXBRCLT-VDBOFHIQSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "24390-14-5", "62149-53-5" ], "formula": "C46H58Cl2N4O18", "inchi": "InChI=1S/2C22H24N2O8.C2H6O.2ClH.H2O/c2*1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;1-2-3;;;/h2*4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31);3H,2H2,1H3;2*1H;1H2/t2*7-,10+,14+,15-,17-,22-;;;;/m00..../s1", "iupacName": "(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethanol;hydrate;dihydrochloride", "pubchem": "5463942", "smiles": "CCO.CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.O.Cl.Cl", "inchikey": "UHHHTIKWXBRCLT-VDBOFHIQSA-N", "seeAlso": "compound:5463942", "inScheme": "conceptscheme:chemische_stof", "notation": "doxccnhct", "prefLabel": "doxycycline hyclaat" }, { "id": "concept:UHOVQNZJYSORNB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "174973-66-1", "26181-88-4", "27271-55-2", "54682-86-9", "68956-52-5", "71-43-2" ], "formula": "C6H6", "inchi": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H", "iupacName": "BENZENE", "pubchem": "241", "smiles": "C1=CC=CC=C1", "inchikey": "UHOVQNZJYSORNB-UHFFFAOYSA-N", "comment": [ "VLAR II bijl. 4.4.2", "VLAR III (D3, diverse art)", "VLAR II (D2) diverse art.", "VLAR II bijl. 2.5.3" ], "seeAlso": "compound:241", "closeMatch": [ "wise:CAS_71-43-2", "concept:UHOVQNZJYSORNB-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_71-43-2", "concept:UHOVQNZJYSORNB-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_71-43-2", "concept:UHOVQNZJYSORNB-UHFFFAOYSA-N" ], "notation": "Ben", "prefLabel": "benzeen", "semanticRelation": [ "wise:CAS_71-43-2", "concept:UHOVQNZJYSORNB-UHFFFAOYSA-N" ] }, { "id": "concept:UHXUZOCRWCRNSJ-QPJJXVBHSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "16752-77-5", "19928-35-9" ], "formula": "C5H10N2O2S", "inchi": "InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+", "iupacName": "(1-methylsulfanylethylideneamino) N-methylcarbamate", "pubchem": "5353758", "smiles": "CC(=NOC(=O)NC)SC", "inchikey": "UHXUZOCRWCRNSJ-QPJJXVBHSA-N", "seeAlso": "compound:5353758", "inScheme": "conceptscheme:chemische_stof", "notation": "metml", "prefLabel": "methomyl" }, { "id": "concept:UHZZMRAGKVHANO-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "39394-21-3", "8073-20-9", "999-81-5" ], "formula": "C5H13Cl2N", "inchi": "InChI=1S/C5H13ClN.ClH/c1-7(2,3)5-4-6;/h4-5H2,1-3H3;1H/q+1;/p-1", "iupacName": "2-chloroethyl-trimethylazanium chloride", "pubchem": "13836", "smiles": "C[N+](C)(C)CCCl.[Cl-]", "inchikey": "UHZZMRAGKVHANO-UHFFFAOYSA-M", "seeAlso": "compound:13836", "inScheme": "conceptscheme:chemische_stof", "notation": "ClmqCl", "prefLabel": "chloormequatchloride" }, { "id": "concept:UIHCLUNTQKBZGK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "565-61-7", "formula": "C6H12O", "inchi": "InChI=1S/C6H12O/c1-4-5(2)6(3)7/h5H,4H2,1-3H3", "iupacName": "3-METHYLPENTAN-2-ONE", "pubchem": "11262", "smiles": "CCC(C)C(=O)C", "inchikey": "UIHCLUNTQKBZGK-UHFFFAOYSA-N", "seeAlso": "compound:11262", "inScheme": "conceptscheme:chemische_stof", "notation": "3C1y2C5on", "prefLabel": "3-methyl-2-pentanon" }, { "id": "concept:UIKROCXWUNQSPJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "486-56-6", "formula": "C10H12N2O", "inchi": "InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3", "iupacName": "1-methyl-5-pyridin-3-ylpyrrolidin-2-one", "pubchem": "408", "smiles": "CN1C(CCC1=O)C2=CN=CC=C2", "inchikey": "UIKROCXWUNQSPJ-UHFFFAOYSA-N", "seeAlso": "compound:408", "altLabel": "(5s)-1-methyl-5-(3-pyridinyl)-2-pyrrolidinon", "inScheme": "conceptscheme:chemische_stof", "notation": "5S1C1y53prdn", "prefLabel": "(5S)-1-methyl-5-(3-pyridinyl)-2-pyrrolidinon" }, { "id": "concept:UIOFUWFRIANQPC-JKIFEVAISA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "5250-39-5", "formula": "C19H17ClFN3O5S", "inchi": "InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1", "iupacName": "(2S,5R,6R)-6-[[3-(2-chloro-6-fluorophenyl)-5-methyl1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid", "pubchem": "21319", "smiles": "CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O", "inchikey": "UIOFUWFRIANQPC-JKIFEVAISA-N", "seeAlso": "compound:21319", "inScheme": "conceptscheme:chemische_stof", "notation": "flucaclne", "prefLabel": "flucloxacilline" }, { "id": "concept:UISUNVFOGSJSKD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "71422-67-8", "formula": "C20H9Cl3F5N3O3", "inchi": "InChI=1S/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33)", "iupacName": "N-[[3,5-dichloro-4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]carbamoyl]-2,6-difluorobenzamide", "pubchem": "91708", "smiles": "C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC3=C(C=C(C=N3)C(F)(F)F)Cl)Cl)F", "inchikey": "UISUNVFOGSJSKD-UHFFFAOYSA-N", "seeAlso": "compound:91708", "inScheme": "conceptscheme:chemische_stof", "notation": "Clfazrn", "prefLabel": "chloorfluazuron" }, { "id": "concept:UIWXSTHGICQLQT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "105-38-4", "170016-12-3", "25035-84-1" ], "formula": "C5H8O2", "inchi": "InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h4H,2-3H2,1H3", "iupacName": "ethenyl propanoate", "pubchem": "7750", "smiles": "CCC(=O)OC=C", "inchikey": "UIWXSTHGICQLQT-UHFFFAOYSA-N", "seeAlso": "compound:7750", "inScheme": "conceptscheme:chemische_stof", "notation": "polvnppont", "prefLabel": "polyvinylpropionaat" }, { "id": "concept:UIWYJDYFSGRHKR-AHCXROLUSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14276-65-4", "formula": "Gd", "inchi": "InChI=1S/Gd/i1-4", "iupacName": "gadolinium-153", "pubchem": "161049", "smiles": "[Gd]", "inchikey": "UIWYJDYFSGRHKR-AHCXROLUSA-N", "seeAlso": "compound:161049", "inScheme": "conceptscheme:chemische_stof", "notation": "Gd153", "prefLabel": "gadolinium 153" }, { "id": "concept:UIWYJDYFSGRHKR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "110123-54-1", "7440-54-2", "87677-94-9" ], "formula": "Gd", "inchi": "InChI=1S/Gd", "iupacName": "GADOLINIUM", "pubchem": "23982", "smiles": "[Gd]", "inchikey": "UIWYJDYFSGRHKR-UHFFFAOYSA-N", "seeAlso": "compound:23982", "inScheme": "conceptscheme:chemische_stof", "notation": "Gd", "prefLabel": "gadolinium" }, { "id": "concept:UJBOOUHRTQVGRU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "24965-87-5", "591-24-2", "625-96-7" ], "formula": "C7H12O", "inchi": "InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3", "iupacName": "3-methylcyclohexan-1-one", "pubchem": "11567", "smiles": "CC1CCCC(=O)C1", "inchikey": "UJBOOUHRTQVGRU-UHFFFAOYSA-N", "seeAlso": "compound:11567", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "3-methylcyclohexanon" }, { "id": "concept:UJIGKESMIPTWJH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "507-55-1", "formula": "C3HCl2F5", "inchi": "InChI=1S/C3HCl2F5/c4-1(6)2(7,8)3(5,9)10/h1H", "iupacName": "1,3-Dichloro-1,1,2,2,3-pentafluoropropane", "pubchem": "62353", "smiles": "C(C(C(F)(F)Cl)(F)F)(F)Cl", "inchikey": "UJIGKESMIPTWJH-UHFFFAOYSA-N", "seeAlso": "compound:62353", "inScheme": "conceptscheme:chemische_stof", "notation": "HCFK225cb", "prefLabel": "1,3-dichloor-1,1,2,2,3-pentafluorpropaan" }, { "id": "concept:UJOBWOGCFQCDNV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "86-74-8", "formula": "C12H9N", "inchi": "InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H", "iupacName": "9H-Carbazole", "pubchem": "6854", "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3N2", "inchikey": "UJOBWOGCFQCDNV-UHFFFAOYSA-N", "seeAlso": "compound:6854", "inScheme": "conceptscheme:chemische_stof", "notation": "carbzl", "prefLabel": "carbazol" }, { "id": "concept:UKHUPOMCGUFNAP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "749786-16-1", "formula": "C11HF23O3S", "inchi": "InChI=1S/C11HF23O3S/c12-1(13,2(14,15)4(18,19)6(22,23)8(26,27)10(30,31)32)3(16,17)5(20,21)7(24,25)9(28,29)11(33,34)38(35,36)37/h(H,35,36,37)", "iupacName": "1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecane-1-sulfonic acid", "pubchem": "22141518", "smiles": "C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F", "inchikey": "UKHUPOMCGUFNAP-UHFFFAOYSA-N", "seeAlso": "compound:22141518", "inScheme": "conceptscheme:chemische_stof", "notation": "PFUnDS", "prefLabel": "perfluor-n-undecaansulfonzuur" }, { "id": "concept:UKHVLWKBNNSRRR-TYYBGVCCSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "103638-29-5", "4080-31-3", "60789-82-4" ], "formula": "C9H16Cl2N4", "inchi": "InChI=1S/C9H16ClN4.ClH/c10-2-1-3-14-7-11-4-12(8-14)6-13(5-11)9-14;/h1-2H,3-9H2;1H/q+1;/p-1/b2-1+;", "iupacName": "1-[(E)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;chloride", "pubchem": "6433396", "smiles": "C1N2CN3CN1C[N+](C2)(C3)CC=CCl.[Cl-]", "inchikey": "UKHVLWKBNNSRRR-TYYBGVCCSA-M", "seeAlso": "compound:6433396", "inScheme": "conceptscheme:chemische_stof", "notation": "13Clal357Taz", "prefLabel": "1-(3-chloorallyl)-3,5,7-triaza-1-azoniaadamantaanchloride" }, { "id": "concept:UKMSUNONTOPOIO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "112-85-6", "16529-65-0" ], "formula": "C22H44O2", "inchi": "InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)", "iupacName": "Docosanoic acid", "pubchem": "8215", "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)O", "inchikey": "UKMSUNONTOPOIO-UHFFFAOYSA-N", "seeAlso": "compound:8215", "inScheme": "conceptscheme:chemische_stof", "notation": "C22azr", "prefLabel": "docosaanzuur" }, { "id": "concept:ULBXWWGWDPVHAO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1967-16-4", "formula": "C11H10ClNO2", "inchi": "InChI=1S/C11H10ClNO2/c1-3-8(2)15-11(14)13-10-6-4-5-9(12)7-10/h1,4-8H,2H3,(H,13,14)", "iupacName": "but-3-yn-2-yl N-(3-chlorophenyl)carbamate", "pubchem": "16073", "smiles": "CC(C#C)OC(=O)NC1=CC(=CC=C1)Cl", "inchikey": "ULBXWWGWDPVHAO-UHFFFAOYSA-N", "seeAlso": "compound:16073", "inScheme": "conceptscheme:chemische_stof", "notation": "Clbfm", "prefLabel": "chloorbufam" }, { "id": "concept:ULDHMXUKGWMISQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "22327-39-5", "99-49-0" ], "formula": "C10H14O", "inchi": "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3", "iupacName": "2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one", "pubchem": "7439", "smiles": "CC1=CCC(CC1=O)C(=C)C", "inchikey": "ULDHMXUKGWMISQ-UHFFFAOYSA-N", "seeAlso": "compound:7439", "inScheme": "conceptscheme:chemische_stof", "notation": "carvn", "prefLabel": "carvon" }, { "id": "concept:ULDHMXUKGWMISQ-VIFPVBQESA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "2244-16-8", "53763-73-8" ], "formula": "C10H14O", "inchi": "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1", "iupacName": "(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one", "pubchem": "16724", "smiles": "CC1=CCC(CC1=O)C(=C)C", "inchikey": "ULDHMXUKGWMISQ-VIFPVBQESA-N", "seeAlso": "compound:16724", "inScheme": "conceptscheme:chemische_stof", "notation": "dcarvn", "prefLabel": "d-carvon" }, { "id": "concept:ULGZDMOVFRHVEP-RWJQBGPGSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "114-07-8", "82343-12-2" ], "formula": "C37H67NO13", "inchi": "InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1", "iupacName": "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione", "pubchem": "12560", "smiles": "CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O", "inchikey": "ULGZDMOVFRHVEP-RWJQBGPGSA-N", "seeAlso": "compound:12560", "closeMatch": [ "wise:CAS_114-07-8", "concept:ULGZDMOVFRHVEP-RWJQBGPGSA-N" ], "exactMatch": [ "wise:CAS_114-07-8", "concept:ULGZDMOVFRHVEP-RWJQBGPGSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_114-07-8", "concept:ULGZDMOVFRHVEP-RWJQBGPGSA-N" ], "notation": "ertmcne", "prefLabel": "erytromycine", "semanticRelation": [ "wise:CAS_114-07-8", "concept:ULGZDMOVFRHVEP-RWJQBGPGSA-N" ] }, { "id": "concept:ULYZAYCEDJDHCC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "75-29-6", "formula": "C3H7Cl", "inchi": "InChI=1S/C3H7Cl/c1-3(2)4/h3H,1-2H3", "iupacName": "2-CHLOROPROPANE", "pubchem": "6361", "smiles": "CC(C)Cl", "inchikey": "ULYZAYCEDJDHCC-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2", "seeAlso": "compound:6361", "inScheme": "conceptscheme:chemische_stof", "notation": "2ClC3a", "prefLabel": "2-chloorpropaan" }, { "id": "concept:UMFJAHHVKNCGLG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "62-75-9", "formula": "C2H6N2O", "inchi": "InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3", "iupacName": "N,N-dimethylnitrous amide", "pubchem": "6124", "smiles": "CN(C)N=O", "inchikey": "UMFJAHHVKNCGLG-UHFFFAOYSA-N", "seeAlso": "compound:6124", "inScheme": "conceptscheme:chemische_stof", "notation": "DC1yNOAe", "prefLabel": "dimethylnitrosamine" }, { "id": "concept:UMGDCJDMYOKAJW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "62-56-6", "formula": "CH4N2S", "inchi": "InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)", "iupacName": "Thiourea", "pubchem": "6118", "smiles": "C(=N)(N)S", "inchikey": "UMGDCJDMYOKAJW-UHFFFAOYSA-N", "seeAlso": "compound:6118", "inScheme": "conceptscheme:chemische_stof", "notation": "tourm", "prefLabel": "thioureum" }, { "id": "concept:UMGXUWVIJIQANV-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "20256-56-8", "2390-68-3" ], "formula": "C22H48BrN", "inchi": "InChI=1S/C22H48N.BrH/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;/h5-22H2,1-4H3;1H/q+1;/p-1", "iupacName": "didecyl-dimethylazanium bromide", "pubchem": "16957", "smiles": "CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.[Br-]", "inchikey": "UMGXUWVIJIQANV-UHFFFAOYSA-M", "seeAlso": "compound:16957", "altLabel": "didecyldimethylammonium", "inScheme": "conceptscheme:chemische_stof", "notation": "DDMAB", "prefLabel": "didecyldimethylammoniumbromide" }, { "id": "concept:UMKANAFDOQQUKE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "4726-14-1", "formula": "C13H19N3O6S", "inchi": "InChI=1S/C13H19N3O6S/c1-4-6-14(7-5-2)13-11(15(17)18)8-10(23(3,21)22)9-12(13)16(19)20/h8-9H,4-7H2,1-3H3", "iupacName": "4-methylsulfonyl-2,6-dinitro-N,N-dipropylaniline", "pubchem": "20848", "smiles": "CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-]", "inchikey": "UMKANAFDOQQUKE-UHFFFAOYSA-N", "seeAlso": "compound:20848", "inScheme": "conceptscheme:chemische_stof", "notation": "nitln", "prefLabel": "nitralin" }, { "id": "concept:UMNKXPULIDJLSU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "39289-28-6", "75-43-4" ], "formula": "CHCl2F", "inchi": "InChI=1S/CHCl2F/c2-1(3)4/h1H", "iupacName": "dichloro-fluoromethane", "pubchem": "6370", "smiles": "C(F)(Cl)Cl", "inchikey": "UMNKXPULIDJLSU-UHFFFAOYSA-N", "seeAlso": "compound:6370", "inScheme": "conceptscheme:chemische_stof", "notation": "HCFK21", "prefLabel": "dichloorfluormethaan" }, { "id": "concept:UMPSXRYVXUPCOS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "25167-81-1", "576-24-9" ], "formula": "C6H4Cl2O", "inchi": "InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H", "iupacName": "2,3-Dichlorophenol", "pubchem": "11334", "smiles": "C1=CC(=C(C(=C1)Cl)Cl)O", "inchikey": "UMPSXRYVXUPCOS-UHFFFAOYSA-N", "seeAlso": "compound:11334", "inScheme": "conceptscheme:chemische_stof", "notation": "23DClFol", "prefLabel": "2,3-dichloorfenol" }, { "id": "concept:UNAHYJYOSSSJHH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "19044-88-3", "formula": "C12H18N4O6S", "inchi": "InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)", "iupacName": "4-(Dipropylamino)-3,5-dinitrobenzenesulfonamide", "pubchem": "29393", "smiles": "CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-]", "inchikey": "UNAHYJYOSSSJHH-UHFFFAOYSA-N", "seeAlso": "compound:29393", "inScheme": "conceptscheme:chemische_stof", "notation": "orzln", "prefLabel": "oryzalin" }, { "id": "concept:UNCGJRRROFURDV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "41464-43-1", "formula": "C12H6Cl4", "inchi": "InChI=1S/C12H6Cl4/c13-9-5-4-7(6-11(9)15)8-2-1-3-10(14)12(8)16/h1-6H", "iupacName": "1,2-dichloro-4-(2,3-dichlorophenyl)benzene", "pubchem": "38879", "smiles": "C1=CC(=C(C(=C1)Cl)Cl)C2=CC(=C(C=C2)Cl)Cl", "inchikey": "UNCGJRRROFURDV-UHFFFAOYSA-N", "seeAlso": "compound:38879", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB56", "prefLabel": "2,3,3',4'-tetrachloorbifenyl" }, { "id": "concept:UNEATYXSUBPPKP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "99-62-7", "formula": "C12H18", "inchi": "InChI=1S/C12H18/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-10H,1-4H3", "iupacName": "1,3-di(propan-2-yl)benzene", "pubchem": "7450", "smiles": "CC(C)C1=CC(=CC=C1)C(C)C", "inchikey": "UNEATYXSUBPPKP-UHFFFAOYSA-N", "seeAlso": "compound:7450", "inScheme": "conceptscheme:chemische_stof", "notation": "13DiC3yeBen", "prefLabel": "1,3-di-isopropylbenzeen" }, { "id": "concept:UNFUYWDGSFDHCW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "542-18-7", "formula": "C6H11Cl", "inchi": "InChI=1S/C6H11Cl/c7-6-4-2-1-3-5-6/h6H,1-5H2", "iupacName": "Chlorocyclohexane", "pubchem": "10952", "smiles": "C1CCC(CC1)Cl", "inchikey": "UNFUYWDGSFDHCW-UHFFFAOYSA-N", "seeAlso": "compound:10952", "inScheme": "conceptscheme:chemische_stof", "notation": "ClccC6a", "prefLabel": "chloorcyclohexaan" }, { "id": "concept:UOAMTSKGCBMZTC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "115-32-2", "formula": "C14H9Cl5O", "inchi": "InChI=1S/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H", "iupacName": "2,2,2-Trichloro-1,1-bis(4-chlorophenyl)ethanol", "pubchem": "8268", "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl", "inchikey": "UOAMTSKGCBMZTC-UHFFFAOYSA-N", "seeAlso": "compound:8268", "altLabel": "p,p’-dicofol", "closeMatch": [ "wise:CAS_115-32-2", "concept:UOAMTSKGCBMZTC-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_115-32-2", "concept:UOAMTSKGCBMZTC-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_115-32-2", "concept:UOAMTSKGCBMZTC-UHFFFAOYSA-N" ], "notation": "Dcfl", "prefLabel": "dicofol", "semanticRelation": [ "wise:CAS_115-32-2", "concept:UOAMTSKGCBMZTC-UHFFFAOYSA-N" ] }, { "id": "concept:UOCLXMDMGBRAIB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "71-55-6", "74552-83-3" ], "formula": "C2H3Cl3", "inchi": "InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3", "iupacName": "1,1,1-Trichloroethane", "pubchem": "6278", "smiles": "CC(Cl)(Cl)Cl", "inchikey": "UOCLXMDMGBRAIB-UHFFFAOYSA-N", "comment": [ "VLAR II bijl. 4.4.2", "VLAR II Art. 5.4.3.1.4" ], "seeAlso": "compound:6278", "closeMatch": [ "wise:CAS_71-55-6", "concept:UOCLXMDMGBRAIB-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_71-55-6", "concept:UOCLXMDMGBRAIB-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_71-55-6", "concept:UOCLXMDMGBRAIB-UHFFFAOYSA-N" ], "notation": "111TClC2a", "prefLabel": "1,1,1-trichloorethaan", "semanticRelation": [ "wise:CAS_71-55-6", "concept:UOCLXMDMGBRAIB-UHFFFAOYSA-N" ] }, { "id": "concept:UOHMMEJUHBCKEE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "25619-60-7", "488-23-3" ], "formula": "C10H14", "inchi": "InChI=1S/C10H14/c1-7-5-6-8(2)10(4)9(7)3/h5-6H,1-4H3", "iupacName": "1,2,3,4-TETRAMETHYLBENZENE", "pubchem": "10263", "smiles": "CC1=C(C(=C(C=C1)C)C)C", "inchikey": "UOHMMEJUHBCKEE-UHFFFAOYSA-N", "seeAlso": "compound:10263", "altLabel": "1,2,3,4-tetramethylbenzeen", "inScheme": "conceptscheme:chemische_stof", "notation": [ "1234T4C1yBen", "T4C1yBen" ], "prefLabel": "tetramethylbenzeen" }, { "id": "concept:UOORRWUZONOOLO-OWOJBTEDSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10061-02-6", "68525-58-6", "6923-20-2", "8022-76-2" ], "formula": "C3H4Cl2", "inchi": "InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+", "iupacName": "['(E)-1,3-dichloroprop-1-ene', '1,3-dichloroprop-1-ene']", "pubchem": "24726", "smiles": "C(C=CCl)Cl", "inchikey": "UOORRWUZONOOLO-OWOJBTEDSA-N", "seeAlso": "compound:24726", "altLabel": "trans-1,3-dichloorpropeen", "closeMatch": [ "wise:CAS_10061-02-6", "concept:UOORRWUZONOOLO-OWOJBTEDSA-N" ], "exactMatch": [ "wise:CAS_10061-02-6", "concept:UOORRWUZONOOLO-OWOJBTEDSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_10061-02-6", "concept:UOORRWUZONOOLO-OWOJBTEDSA-N" ], "notation": [ "c12DClC3e", "t13DClC3e" ], "prefLabel": "cis-1,2-dichloorpropeen", "semanticRelation": [ "wise:CAS_10061-02-6", "concept:UOORRWUZONOOLO-OWOJBTEDSA-N" ] }, { "id": "concept:UOORRWUZONOOLO-UPHRSURJSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10061-01-5", "542-75-6" ], "formula": "C3H4Cl2", "inchi": "InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1-", "iupacName": "(Z)-1,3-dichloroprop-1-ene", "pubchem": "5280970", "smiles": "C(C=CCl)Cl", "inchikey": "UOORRWUZONOOLO-UPHRSURJSA-N", "seeAlso": "compound:5280970", "altLabel": [ "1,3-dichloorpropeen (cis+trans)", "1,3-dichloorpropeen", "1,3-dichloorpropeen, cis" ], "closeMatch": [ "wise:CAS_10061-01-5", "wise:CAS_542-75-6", "concept:UOORRWUZONOOLO-UPHRSURJSA-N" ], "exactMatch": [ "wise:CAS_10061-01-5", "wise:CAS_542-75-6", "concept:UOORRWUZONOOLO-UPHRSURJSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_10061-01-5", "wise:CAS_542-75-6", "concept:UOORRWUZONOOLO-UPHRSURJSA-N" ], "notation": [ "13DClC3e", "c13DClC3e" ], "prefLabel": "cis-1,3-dichloorpropeen", "semanticRelation": [ "wise:CAS_10061-01-5", "wise:CAS_542-75-6", "concept:UOORRWUZONOOLO-UPHRSURJSA-N" ] }, { "id": "concept:UPGTYLFCVNHBTN-XMLQVSDQSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "136897-21-7", "137760-64-6", "34347-28-9", "566-89-2", "6810-14-6", "70755-51-0" ], "formula": "C27H44O", "inchi": "InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8-9,18-19,21-25,28H,7,10-17H2,1-5H3/b8-6+/t19-,21+,22+,23?,24+,25+,26+,27-/m1/s1", "iupacName": "(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol", "pubchem": "6441561", "smiles": "CC(C)CC=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C", "inchikey": "UPGTYLFCVNHBTN-XMLQVSDQSA-N", "seeAlso": "compound:6441561", "inScheme": "conceptscheme:chemische_stof", "notation": "chol522Den3b", "prefLabel": "cholesta-5,22-dien-3-beta-ol" }, { "id": "concept:UPMLOUAZCHDJJD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "101-68-8", "12125-47-2", "142690-07-1", "153986-89-1", "156580-59-5", "201528-77-0", "26447-40-5", "28515-38-0", "53633-14-0", "55157-41-0", "57460-66-9", "65916-89-4", "77090-48-3", "88001-94-9", "97568-33-7" ], "formula": "C15H10N2O2", "inchi": "InChI=1S/C15H10N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8H,9H2", "iupacName": "1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene", "pubchem": "7570", "smiles": "C1=CC(=CC=C1CC2=CC=C(C=C2)N=C=O)N=C=O", "inchikey": "UPMLOUAZCHDJJD-UHFFFAOYSA-N", "seeAlso": "compound:7570", "inScheme": "conceptscheme:chemische_stof", "notation": "44C1yeDFyDiC", "prefLabel": "4,4'-methyleendifenyldiisocyanaat" }, { "id": "concept:UPMXNNIRAGDFEH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1689-84-5", "formula": "C7H3Br2NO", "inchi": "InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H", "iupacName": "3,5-Dibromo-4-hydroxybenzonitrile", "pubchem": "15531", "smiles": "C1=C(C=C(C(=C1Br)O)Br)C#N", "inchikey": "UPMXNNIRAGDFEH-UHFFFAOYSA-N", "seeAlso": "compound:15531", "altLabel": "bromoxynil", "closeMatch": [ "wise:CAS_1689-84-5", "concept:UPMXNNIRAGDFEH-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_1689-84-5", "concept:UPMXNNIRAGDFEH-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_1689-84-5", "concept:UPMXNNIRAGDFEH-UHFFFAOYSA-N" ], "notation": "BrOxnl", "prefLabel": "broomoxynil", "semanticRelation": [ "wise:CAS_1689-84-5", "concept:UPMXNNIRAGDFEH-UHFFFAOYSA-N" ] }, { "id": "concept:UPUGLJYNCXXUQV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2497-07-6", "formula": "C8H19O3PS3", "inchi": "InChI=1S/C8H19O3PS3/c1-4-10-12(13,11-5-2)14-7-8-15(9)6-3/h4-8H2,1-3H3", "iupacName": "diethoxy-(2-ethylsulfinylethylsulfanyl)-sulfanylidenephosphorane", "pubchem": "17242", "smiles": "CCOP(=S)(OCC)SCCS(=O)CC", "inchikey": "UPUGLJYNCXXUQV-UHFFFAOYSA-N", "seeAlso": "compound:17242", "inScheme": "conceptscheme:chemische_stof", "notation": "DsftSO", "prefLabel": "disulfoton-sulfoxide" }, { "id": "concept:UPVZPMJSRSWJHQ-HTXSYXIBSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "18252-44-3", "formula": "C15H24", "inchi": "InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12?,13?,14+,15+/m0/s1", "iupacName": "(1R,2S,8S)-1-methyl-3-methylidene-8-propan-2-yltricyclo[4.4.0.02,7]decane", "pubchem": "87529", "smiles": "CC(C)C1CCC2(C3C1C2C(=C)CC3)C", "inchikey": "UPVZPMJSRSWJHQ-HTXSYXIBSA-N", "seeAlso": "compound:87529", "inScheme": "conceptscheme:chemische_stof", "notation": "bcpene", "prefLabel": "beta-copaene" }, { "id": "concept:UQEAIHBTYFGYIE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "107-46-0", "9006-65-9" ], "formula": "C6H18OSi2", "inchi": "InChI=1S/C6H18OSi2/c1-8(2,3)7-9(4,5)6/h1-6H3", "iupacName": "trimethyl-trimethylsilyloxysilane", "pubchem": "24764", "smiles": "C[Si](C)(C)O[Si](C)(C)C", "inchikey": "UQEAIHBTYFGYIE-UHFFFAOYSA-N", "seeAlso": "compound:24764", "inScheme": "conceptscheme:chemische_stof", "notation": "HxC1yDslxn", "prefLabel": "hexamethyldisiloxaan" }, { "id": "concept:UQJQVUOTMVCFHX-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "111-54-6", "142-59-6" ], "formula": "C4H6N2Na2S4", "inchi": "InChI=1S/C4H8N2S4.2Na/c7-3(8)5-1-2-6-4(9)10;;/h1-2H2,(H2,5,7,8)(H2,6,9,10);;/q;2*+1/p-2", "iupacName": "disodium [2-(sulfidocarbothioylamino)ethylamino]methanedithioate", "pubchem": "8891", "smiles": "C(CN=C(S)[S-])N=C(S)[S-].[Na+].[Na+]", "inchikey": "UQJQVUOTMVCFHX-UHFFFAOYSA-L", "seeAlso": "compound:8891", "altLabel": "ethyleenbisdithiocarbamaat", "inScheme": "conceptscheme:chemische_stof", "notation": [ "C2yebDtocbmt", "nabm" ], "prefLabel": "nabam" }, { "id": "concept:UQMGJOKDKOLIDP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "32598-13-3", "80333-65-9" ], "formula": "C12H6Cl4", "inchi": "InChI=1S/C12H6Cl4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H", "iupacName": "1,2-dichloro-4-(3,4-dichlorophenyl)benzene", "pubchem": "36187", "smiles": "C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl", "inchikey": "UQMGJOKDKOLIDP-UHFFFAOYSA-N", "comment": "VLAR III (D3) 'dioxineachtige PCB's'", "seeAlso": "compound:36187", "altLabel": [ "3,3',4,4'-tetrachloorbifenyl (pcb77)", "3,3',4,4'-tetrachloorbifenyl", "PCB77", "pcb 77" ], "closeMatch": [ "wise:CAS_32598-13-3", "concept:UQMGJOKDKOLIDP-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_32598-13-3", "concept:UQMGJOKDKOLIDP-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_32598-13-3", "concept:UQMGJOKDKOLIDP-UHFFFAOYSA-N" ], "notation": "PCB77", "prefLabel": "pcb77", "semanticRelation": [ "wise:CAS_32598-13-3", "concept:UQMGJOKDKOLIDP-UHFFFAOYSA-N" ] }, { "id": "concept:UQMRAFJOBWOFNS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "94-80-4", "formula": "C12H14Cl2O3", "inchi": "InChI=1S/C12H14Cl2O3/c1-2-3-6-16-12(15)8-17-11-5-4-9(13)7-10(11)14/h4-5,7H,2-3,6,8H2,1H3", "iupacName": "butyl 2-(2,4-dichlorophenoxy)acetate", "pubchem": "7206", "smiles": "CCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl", "inchikey": "UQMRAFJOBWOFNS-UHFFFAOYSA-N", "seeAlso": "compound:7206", "altLabel": "2,4-D butyl ester", "inScheme": "conceptscheme:chemische_stof", "notation": "24DC4yEsr", "prefLabel": "2,4-d butyl ester" }, { "id": "concept:UQRLKWGPEVNVHT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "626-43-7", "formula": "C6H5Cl2N", "inchi": "InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2", "iupacName": "3,5-DICHLOROANILINE", "pubchem": "12281", "smiles": "C1=C(C=C(C=C1Cl)Cl)N", "inchikey": "UQRLKWGPEVNVHT-UHFFFAOYSA-N", "seeAlso": "compound:12281", "closeMatch": [ "wise:CAS_626-43-7", "concept:UQRLKWGPEVNVHT-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_626-43-7", "concept:UQRLKWGPEVNVHT-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_626-43-7", "concept:UQRLKWGPEVNVHT-UHFFFAOYSA-N" ], "notation": "35DClAn", "prefLabel": "3,5-dichlooraniline", "semanticRelation": [ "wise:CAS_626-43-7", "concept:UQRLKWGPEVNVHT-UHFFFAOYSA-N" ] }, { "id": "concept:UQSXHKLRYXJYBZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1345-25-1", "formula": "FeO", "inchi": "InChI=1S/Fe.O", "iupacName": "oxoiron", "pubchem": "14945", "smiles": "O=[Fe]", "inchikey": "UQSXHKLRYXJYBZ-UHFFFAOYSA-N", "seeAlso": "compound:14945", "inScheme": "conceptscheme:chemische_stof", "notation": "FeO", "prefLabel": "ijzeroxide" }, { "id": "concept:UQXKXGWGFRWILX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "121749-11-9", "628-96-6" ], "formula": "C2H4N2O6", "inchi": "InChI=1S/C2H4N2O6/c5-3(6)9-1-2-10-4(7)8/h1-2H2", "iupacName": "2-nitrooxyethyl nitrate", "pubchem": "40818", "smiles": "C(CO[N+](=O)[O-])O[N+](=O)[O-]", "inchikey": "UQXKXGWGFRWILX-UHFFFAOYSA-N", "seeAlso": "compound:40818", "altLabel": "ethyleenglycoldinitraat (EGDN)", "inScheme": "conceptscheme:chemische_stof", "notation": "C2yegcDNO3", "prefLabel": "ethyleenglycoldinitraat (egdn)" }, { "id": "concept:URAYPUMNDPQOKB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "102-76-1", "formula": "C9H14O6", "inchi": "InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3", "iupacName": "1,3-diacetyloxypropan-2-yl acetate", "pubchem": "5541", "smiles": "CC(=O)OCC(COC(=O)C)OC(=O)C", "inchikey": "URAYPUMNDPQOKB-UHFFFAOYSA-N", "seeAlso": "compound:5541", "inScheme": "conceptscheme:chemische_stof", "notation": "glycrTactt", "prefLabel": "glyceroltriacetaat" }, { "id": "concept:URDNHJIVMYZFRT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "66345-62-8", "75432-64-3", "75736-33-3", "83940-00-5" ], "formula": "C15H19Cl2N3O", "inchi": "InChI=1S/C15H19Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-5,7-9,13-14,21H,6H2,1-3H3", "iupacName": "1-(2,4-Dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol", "pubchem": "53309", "smiles": "CC(C)(C)C(C(CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O", "inchikey": "URDNHJIVMYZFRT-UHFFFAOYSA-N", "seeAlso": "compound:53309", "inScheme": "conceptscheme:chemische_stof", "notation": "Dcbtzl", "prefLabel": "diclobutrazool" }, { "id": "concept:UREACWLAXSOUKG-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "107-26-6", "formula": "C2H5BrHg", "inchi": "InChI=1S/C2H5.BrH.Hg/c1-2;;/h1H2,2H3;1H;/q;;+1/p-1", "iupacName": "bromo-ethylmercury", "pubchem": "66943", "smiles": "CC[Hg]Br", "inchikey": "UREACWLAXSOUKG-UHFFFAOYSA-M", "seeAlso": "compound:66943", "inScheme": "conceptscheme:chemische_stof", "notation": "C2yHgBr", "prefLabel": "ethylkwikbromide" }, { "id": "concept:UREBDLICKHMUKA-CXSFZGCWSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "137098-19-2", "23495-06-9", "50-02-2", "8054-59-9" ], "formula": "C22H29FO5", "inchi": "InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1", "iupacName": "(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one", "pubchem": "5743", "smiles": "CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C", "inchikey": "UREBDLICKHMUKA-CXSFZGCWSA-N", "seeAlso": "compound:5743", "inScheme": "conceptscheme:chemische_stof", "notation": "dexmtsn", "prefLabel": "dexamethason" }, { "id": "concept:UREBDLICKHMUKA-DVTGEIKXSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "378-44-9", "formula": "C22H29FO5", "inchi": "InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1", "iupacName": "(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one", "pubchem": "9782", "smiles": "CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C", "inchikey": "UREBDLICKHMUKA-DVTGEIKXSA-N", "seeAlso": "compound:9782", "inScheme": "conceptscheme:chemische_stof", "notation": "betmtsn", "prefLabel": "betamethason" }, { "id": "concept:UREZNYTWGJKWBI-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "121-54-0", "39362-38-4", "5929-09-9" ], "formula": "C27H42ClNO2", "inchi": "InChI=1S/C27H42NO2.ClH/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;/h8-16H,17-22H2,1-7H3;1H/q+1;/p-1", "iupacName": "benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium chloride", "pubchem": "8478", "smiles": "CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2.[Cl-]", "inchikey": "UREZNYTWGJKWBI-UHFFFAOYSA-M", "seeAlso": "compound:8478", "inScheme": "conceptscheme:chemische_stof", "notation": "BentnmCl", "prefLabel": "benzethonium chloride" }, { "id": "concept:URKOMYMAXPYINW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "111974-69-7", "formula": "C21H25N3O2S", "inchi": "InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2", "iupacName": "2-[2-(4-benzo[b][1,5]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol", "pubchem": "5002", "smiles": "C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42", "inchikey": "URKOMYMAXPYINW-UHFFFAOYSA-N", "seeAlso": "compound:5002", "inScheme": "conceptscheme:chemische_stof", "notation": "quetpne", "prefLabel": "quetiapine" }, { "id": "concept:URLKBWYHVLBVBO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "106-42-3", "68411-39-2", "68650-36-2" ], "formula": "C8H10", "inchi": "InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3", "iupacName": "1,4-Dimethylbenzene", "pubchem": "7809", "smiles": "CC1=CC=C(C=C1)C", "inchikey": "URLKBWYHVLBVBO-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2 'xylenen'", "seeAlso": "compound:7809", "altLabel": [ "1,4-Dimethylbenzeen", "1,4-xyleen", "p-xyleen" ], "closeMatch": [ "wise:CAS_106-42-3", "concept:URLKBWYHVLBVBO-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_106-42-3", "concept:URLKBWYHVLBVBO-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_106-42-3", "concept:URLKBWYHVLBVBO-UHFFFAOYSA-N" ], "notation": "14xyln", "prefLabel": "para-xyleen", "semanticRelation": [ "wise:CAS_106-42-3", "concept:URLKBWYHVLBVBO-UHFFFAOYSA-N" ] }, { "id": "concept:USBWBBAUWVUJLA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14367-46-5", "formula": "C12H19NO", "inchi": "InChI=1S/C12H19NO/c1-4-13-10(2)9-11-5-7-12(14-3)8-6-11/h5-8,10,13H,4,9H2,1-3H3", "iupacName": "N-ethyl-1-(4-methoxyphenyl)propan-2-amine", "pubchem": "85725", "smiles": "CCNC(C)CC1=CC=C(C=C1)OC", "inchikey": "USBWBBAUWVUJLA-UHFFFAOYSA-N", "seeAlso": "compound:85725", "inScheme": "conceptscheme:chemische_stof", "notation": "mebvrnAm", "prefLabel": "mebeverine amine" }, { "id": "concept:USIUVYZYUHIAEV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "101-84-8", "32576-61-7" ], "formula": "C12H10O", "inchi": "InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H", "iupacName": "Phenoxybenzene", "pubchem": "7583", "smiles": "C1=CC=C(C=C1)OC2=CC=CC=C2", "inchikey": "USIUVYZYUHIAEV-UHFFFAOYSA-N", "seeAlso": "compound:7583", "inScheme": "conceptscheme:chemische_stof", "notation": "FyEtr", "prefLabel": "fenylether" }, { "id": "concept:USSIQXCVUWKGNF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "125-58-6", "297-88-1", "5653-80-5", "76-99-3" ], "formula": "C21H27NO", "inchi": "InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3", "iupacName": "6-dimethylamino-4,4-di(phenyl)heptan-3-one", "pubchem": "4095", "smiles": "CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2", "inchikey": "USSIQXCVUWKGNF-UHFFFAOYSA-N", "seeAlso": "compound:4095", "inScheme": "conceptscheme:chemische_stof", "notation": "metdn", "prefLabel": "methadon" }, { "id": "concept:UTBVIMLZIRIFFR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "31621-01-9", "615-22-5", "64036-43-7" ], "formula": "C8H7NS2", "inchi": "InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3", "iupacName": "2-methylsulfanyl-1,3-benzothiazole", "pubchem": "11989", "smiles": "CSC1=NC2=CC=CC=C2S1", "inchikey": "UTBVIMLZIRIFFR-UHFFFAOYSA-N", "seeAlso": "compound:11989", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1ytobztazl", "prefLabel": "2-methylthiobenzothiazool" }, { "id": "concept:UTCJUUGCHWHUNI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "142363-53-9", "formula": "C14H21NO5S", "inchi": "InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19)", "iupacName": "2-[(2,6-diethylphenyl)-(methoxymethyl)amino]-2-oxoethanesulfonic acid", "pubchem": "115236", "smiles": "CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CS(=O)(=O)O", "inchikey": "UTCJUUGCHWHUNI-UHFFFAOYSA-N", "seeAlso": "compound:115236", "inScheme": "conceptscheme:chemische_stof", "notation": "alClC2asfz", "prefLabel": "alachloorethaansulfonzuur" }, { "id": "concept:UUAGAQFQZIEFAH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "105864-12-8", "27837-89-4", "39360-67-3", "39403-94-6", "39475-51-9", "50935-29-0", "52350-38-6", "52683-04-2", "52932-38-4", "56749-16-7", "57176-52-0", "58339-48-3", "58339-49-4", "58339-57-4", "58339-65-4", "59889-02-0", "69494-42-4", "79-38-9", "8045-75-8", "84842-77-3", "9002-83-9", "9036-80-0" ], "formula": "C2ClF3", "inchi": "InChI=1S/C2ClF3/c3-1(4)2(5)6", "iupacName": "1-chloro-1,2,2-trifluoroethene", "pubchem": "6594", "smiles": "C(=C(F)Cl)(F)F", "inchikey": "UUAGAQFQZIEFAH-UHFFFAOYSA-N", "seeAlso": "compound:6594", "inScheme": "conceptscheme:chemische_stof", "notation": "CFK1113", "prefLabel": "1-chloor-1,2,2-trifluoretheen" }, { "id": "concept:UUGLSEIATNSHRI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "100091-50-7", "53272-25-6", "5395-50-6" ], "formula": "C8H14N4O6", "inchi": "InChI=1S/C8H14N4O6/c13-1-9-5-6(11(3-15)7(9)17)12(4-16)8(18)10(5)2-14/h5-6,13-16H,1-4H2", "iupacName": "1,3,4,6-tetrakis(hydroxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione", "pubchem": "79372", "smiles": "C(N1C2C(N(C1=O)CO)N(C(=O)N2CO)CO)O", "inchikey": "UUGLSEIATNSHRI-UHFFFAOYSA-N", "seeAlso": "compound:79372", "inScheme": "conceptscheme:chemische_stof", "notation": "T4C1olactlDu", "prefLabel": "tetramethanol-acetyleendiureum" }, { "id": "concept:UUIQMZJEGPQKFD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "623-42-7", "formula": "C5H10O2", "inchi": "InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3", "iupacName": "Methyl butanoate", "pubchem": "12180", "smiles": "CCCC(=O)OC", "inchikey": "UUIQMZJEGPQKFD-UHFFFAOYSA-N", "seeAlso": "compound:12180", "inScheme": "conceptscheme:chemische_stof", "notation": "C1yC4yat", "prefLabel": "methylbutylaat" }, { "id": "concept:UUIVKBHZENILKB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "10222-01-2", "formula": "C3H2Br2N2O", "inchi": "InChI=1S/C3H2Br2N2O/c4-3(5,1-6)2(7)8/h(H2,7,8)", "iupacName": "2,2-DIBROMO-2-CYANOACETAMIDE", "pubchem": "25059", "smiles": "C(#N)C(C(=O)N)(Br)Br", "inchikey": "UUIVKBHZENILKB-UHFFFAOYSA-N", "seeAlso": "compound:25059", "inScheme": "conceptscheme:chemische_stof", "notation": "22DBr2caacam", "prefLabel": "2,2-dibroom-2-cyaanaceetamide" }, { "id": "concept:UURAUHCOJAIIRQ-QGLSALSOSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "55297-95-5", "formula": "C28H47NO4S", "inchi": "InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19-,20+,22-,24+,25+,26-,27+,28+/m1/s1", "iupacName": "[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate", "pubchem": "656958", "smiles": "CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C", "inchikey": "UURAUHCOJAIIRQ-QGLSALSOSA-N", "seeAlso": "compound:656958", "altLabel": "thiamuline", "inScheme": "conceptscheme:chemische_stof", "notation": "tiamlne", "prefLabel": "tiamuline" }, { "id": "concept:UUSQFLGKGQEVCM-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "19379-90-9", "formula": "C23H42ClNO2", "inchi": "InChI=1S/C23H42NO2.ClH/c1-2-3-4-5-6-7-8-9-10-14-17-24(18-20-25,19-21-26)22-23-15-12-11-13-16-23;/h11-13,15-16,25-26H,2-10,14,17-22H2,1H3;1H/q+1;/p-1", "iupacName": "benzyl-dodecyl-bis(2-hydroxyethyl)azanium chloride", "pubchem": "29563", "smiles": "CCCCCCCCCCCC[N+](CCO)(CCO)CC1=CC=CC=C1.[Cl-]", "inchikey": "UUSQFLGKGQEVCM-UHFFFAOYSA-M", "seeAlso": "compound:29563", "inScheme": "conceptscheme:chemische_stof", "notation": "benzxnuCl", "prefLabel": "benzoxoniumchloride" }, { "id": "concept:UVCJGUGAGLDPAA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "165659-93-8", "27503-81-7" ], "formula": "C13H10N2O3S", "inchi": "InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)", "iupacName": "2-phenyl-3H-benzimidazole-5-sulfonic acid", "pubchem": "33919", "smiles": "C1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)S(=O)(=O)O", "inchikey": "UVCJGUGAGLDPAA-UHFFFAOYSA-N", "seeAlso": "compound:33919", "altLabel": "2-fenyl-1H-benzimidazol-5-sulfonzuur", "inScheme": "conceptscheme:chemische_stof", "notation": "2Fy1Hbzmdz5s", "prefLabel": "2-fenyl-1h-benzimidazol-5-sulfonzuur" }, { "id": "concept:UVCOILFBWYKHHB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2886-65-9", "formula": "C15H10ClFN2O", "inchi": "InChI=1S/C15H10ClFN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)", "iupacName": "7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one", "pubchem": "4540", "smiles": "C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F", "inchikey": "UVCOILFBWYKHHB-UHFFFAOYSA-N", "seeAlso": "compound:4540", "inScheme": "conceptscheme:chemische_stof", "notation": "norfDazpm", "prefLabel": "norfludiazepam" }, { "id": "concept:UWEZBKLLMKVIPI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "329-71-5", "formula": "C6H4N2O5", "inchi": "InChI=1S/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H", "iupacName": "['5-(dihydroxyamino)-2-nitrophenol', '2-(dihydroxyamino)-5-nitrophenol', '2,5-DINITROPHENOL']", "pubchem": "9492", "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]", "inchikey": "UWEZBKLLMKVIPI-UHFFFAOYSA-N", "seeAlso": "compound:9492", "inScheme": "conceptscheme:chemische_stof", "notation": "25DNO2Fol", "prefLabel": "2,5-dinitrofenol" }, { "id": "concept:UWFYSQMTEOIJJG-FDTZYFLXSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "427-51-0", "formula": "C24H29ClO4", "inchi": "InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1", "iupacName": "[(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate", "pubchem": "9880", "smiles": "CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)OC(=O)C", "inchikey": "UWFYSQMTEOIJJG-FDTZYFLXSA-N", "seeAlso": "compound:9880", "inScheme": "conceptscheme:chemische_stof", "notation": "cyptractt", "prefLabel": "cyproteronacetaat" }, { "id": "concept:UWNADWZGEHDQAB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "592-13-2", "formula": "C8H18", "inchi": "InChI=1S/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3", "iupacName": "2,5-Dimethylhexane", "pubchem": "11592", "smiles": "CC(C)CCC(C)C", "inchikey": "UWNADWZGEHDQAB-UHFFFAOYSA-N", "seeAlso": "compound:11592", "inScheme": "conceptscheme:chemische_stof", "notation": "25DC1yC6a", "prefLabel": "2,5-dimethylhexaan" }, { "id": "concept:UWSDONTXWQOZFN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "100-75-4", "68374-62-9" ], "formula": "C5H10N2O", "inchi": "InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2", "iupacName": "1-Nitrosopiperidine", "pubchem": "7526", "smiles": "C1CCN(CC1)N=O", "inchikey": "UWSDONTXWQOZFN-UHFFFAOYSA-N", "seeAlso": "compound:7526", "inScheme": "conceptscheme:chemische_stof", "notation": "NOpprdne", "prefLabel": "nitrosopiperidine" }, { "id": "concept:UWTUEMKLYAGTNQ-OWOJBTEDSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "25429-23-6", "31389-08-9", "590-12-5" ], "formula": "C2H2Br2", "inchi": "InChI=1S/C2H2Br2/c3-1-2-4/h1-2H/b2-1+", "iupacName": "['(E)-1,2-Dibromoethene', '1,2-Dibromoethene']", "pubchem": "637929", "smiles": "C(=CBr)Br", "inchikey": "UWTUEMKLYAGTNQ-OWOJBTEDSA-N", "seeAlso": "compound:637929", "inScheme": "conceptscheme:chemische_stof", "notation": "c12DBrC2e", "prefLabel": "cis-1,2-dibroometheen" }, { "id": "concept:UWTUEMKLYAGTNQ-UPHRSURJSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "540-49-8", "590-11-4" ], "formula": "C2H2Br2", "inchi": "InChI=1S/C2H2Br2/c3-1-2-4/h1-2H/b2-1-", "iupacName": "(Z)-1,2-dibromoethene", "pubchem": "643776", "smiles": "C(=CBr)Br", "inchikey": "UWTUEMKLYAGTNQ-UPHRSURJSA-N", "seeAlso": "compound:643776", "altLabel": "som 1,2-dibroometheen (som cis- en trans-)", "inScheme": "conceptscheme:chemische_stof", "notation": [ "s12DBrC2e", "t12DBrC2e" ], "prefLabel": "trans-1,2-dibroometheen" }, { "id": "concept:UWVQIROCRJWDKL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "77732-09-3", "formula": "C14H18N2O4", "inchi": "InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3", "iupacName": "N-(2,6-dimethylphenyl)-2-methoxy-N-(2-oxo-1,3-oxazolidin-3-yl)acetamide", "pubchem": "53735", "smiles": "CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O", "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N", "seeAlso": "compound:53735", "inScheme": "conceptscheme:chemische_stof", "notation": "OaDxl", "prefLabel": "oxadixyl" }, { "id": "concept:UWYHMGVUTGAWSP-JKIFEVAISA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "66-79-5", "formula": "C19H19N3O5S", "inchi": "InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1", "iupacName": "(2S,5R,6R)-3,3-dimethyl-6-[(5-methyl-3-phenyl1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid", "pubchem": "6196", "smiles": "CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O", "inchikey": "UWYHMGVUTGAWSP-JKIFEVAISA-N", "seeAlso": "compound:6196", "inScheme": "conceptscheme:chemische_stof", "notation": "Oaclne", "prefLabel": "oxacilline" }, { "id": "concept:UXADOQPNKNTIHB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "74115-24-5", "88025-82-5" ], "formula": "C14H8Cl2N4", "inchi": "InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H", "iupacName": "3,6-Bis(2-chlorophenyl)-1,2,4,5-tetrazine", "pubchem": "73670", "smiles": "C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl", "inchikey": "UXADOQPNKNTIHB-UHFFFAOYSA-N", "seeAlso": "compound:73670", "inScheme": "conceptscheme:chemische_stof", "notation": "chloftzn", "prefLabel": "chlofentezin" }, { "id": "concept:UXDDRFCJKNROTO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "101364-64-1", "102-62-5", "1300-63-6", "25395-31-7", "29860-16-0" ], "formula": "C7H12O5", "inchi": "InChI=1S/C7H12O5/c1-5(9)11-4-7(3-8)12-6(2)10/h7-8H,3-4H2,1-2H3", "iupacName": "(1-acetyloxy-3-hydroxypropan-2-yl) acetate", "pubchem": "66021", "smiles": "CC(=O)OCC(CO)OC(=O)C", "inchikey": "UXDDRFCJKNROTO-UHFFFAOYSA-N", "seeAlso": "compound:66021", "inScheme": "conceptscheme:chemische_stof", "notation": "glycrDactt", "prefLabel": "glyceroldiacetaat" }, { "id": "concept:UXOOFXUEODCAIP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "60044-26-0", "formula": "C12H4Br6", "inchi": "InChI=1S/C12H4Br6/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4H", "iupacName": "1,2,3-tribromo-5-(3,4,5-tribromophenyl)benzene", "pubchem": "104942", "smiles": "C1=C(C=C(C(=C1Br)Br)Br)C2=CC(=C(C(=C2)Br)Br)Br", "inchikey": "UXOOFXUEODCAIP-UHFFFAOYSA-N", "seeAlso": "compound:104942", "inScheme": "conceptscheme:chemische_stof", "notation": "PBB169", "prefLabel": "3,3',4,4',5,5'-hexabroombifenyl" }, { "id": "concept:UXTIAFYTYOEQHV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "111984-09-9", "20325-40-0" ], "formula": "C14H18Cl2N2O2", "inchi": "InChI=1S/C14H16N2O2.2ClH/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2;;/h3-8H,15-16H2,1-2H3;2*1H", "iupacName": "4-(4-amino-3-methoxyphenyl)-2-methoxyaniline dihydrochloride", "pubchem": "30113", "smiles": "COC1=C(C=CC(=C1)C2=CC(=C(C=C2)[NH3+])OC)[NH3+].[Cl-].[Cl-]", "inchikey": "UXTIAFYTYOEQHV-UHFFFAOYSA-N", "seeAlso": "compound:30113", "altLabel": "3,3'-dimethoxybenzidinehydrochloride", "inScheme": "conceptscheme:chemische_stof", "notation": [ "33DC1oxbzdnD", "33DC1oxbzdnH" ], "prefLabel": "3,3'-dimethoxybenzidine dihydrochloride" }, { "id": "concept:UXVMQQNJUSDDNG-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10043-52-4", "139468-93-2", "14639-81-7" ], "formula": "CaCl2", "inchi": "InChI=1S/Ca.2ClH/h;2*1H/q+2;;/p-2", "iupacName": "Calcium dichloride", "pubchem": "24854", "smiles": "[Cl-].[Cl-].[Ca+2]", "inchikey": "UXVMQQNJUSDDNG-UHFFFAOYSA-L", "seeAlso": "compound:24854", "inScheme": "conceptscheme:chemische_stof", "notation": "CaCl2", "prefLabel": "calciumchloride" }, { "id": "concept:UYAHIZSMUZPPFV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "110424-79-8", "7440-52-0" ], "formula": "Er", "inchi": "InChI=1S/Er", "iupacName": "ERBIUM", "pubchem": "23980", "smiles": "[Er]", "inchikey": "UYAHIZSMUZPPFV-UHFFFAOYSA-N", "seeAlso": "compound:23980", "inScheme": "conceptscheme:chemische_stof", "notation": "Er", "prefLabel": "erbium" }, { "id": "concept:UYJUZNLFJAWNEZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3878-19-1", "formula": "C11H8N2O", "inchi": "InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13)", "iupacName": "2-furan-2-yl-1H-benzimidazole", "pubchem": "19756", "smiles": "C1=CC=C2C(=C1)NC(=N2)C3=CC=CO3", "inchikey": "UYJUZNLFJAWNEZ-UHFFFAOYSA-N", "seeAlso": "compound:19756", "inScheme": "conceptscheme:chemische_stof", "notation": "fubrdzl", "prefLabel": "fuberidazool" }, { "id": "concept:UZCGKGPEKUCDTF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "113015-31-9", "79622-59-6" ], "formula": "C13H4Cl2F6N4O4", "inchi": "InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23)", "iupacName": "3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine", "pubchem": "91731", "smiles": "C1=C(C=NC(=C1Cl)NC2=C(C=C(C(=C2[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F", "inchikey": "UZCGKGPEKUCDTF-UHFFFAOYSA-N", "seeAlso": "compound:91731", "inScheme": "conceptscheme:chemische_stof", "notation": "fluaznm", "prefLabel": "fluazinam" }, { "id": "concept:UZGLIIJVICEWHF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "121631-13-8", "141615-54-5", "2691-41-0", "5222-46-8", "66038-26-4", "66745-90-2", "97956-01-9" ], "formula": "C4H8N8O8", "inchi": "InChI=1S/C4H8N8O8/c13-9(14)5-1-6(10(15)16)3-8(12(19)20)4-7(2-5)11(17)18/h1-4H2", "iupacName": "1,3,5,7-tetranitro-1,3,5,7-tetrazocane", "pubchem": "17596", "smiles": "C1N(CN(CN(CN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", "inchikey": "UZGLIIJVICEWHF-UHFFFAOYSA-N", "seeAlso": "compound:17596", "altLabel": "octogeen (HMX)", "inScheme": "conceptscheme:chemische_stof", "notation": "octgn", "prefLabel": "octogeen (hmx)" }, { "id": "concept:UZUFPBIDKMEQEQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "375-95-1", "formula": "C9HF17O2", "inchi": "InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28)", "iupacName": "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoic acid", "pubchem": "67821", "smiles": "C(=O)(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O", "inchikey": "UZUFPBIDKMEQEQ-UHFFFAOYSA-N", "seeAlso": "compound:67821", "altLabel": [ "perfluor-n-nonaanzuur (pfna)", "perfluor-n-nonaanzuur", "perfluornonaanzuur" ], "inScheme": "conceptscheme:chemische_stof", "notation": "PFNA", "prefLabel": "perfluornonaanzuur (pfna)" }, { "id": "concept:UZVHFVZFNXBMQJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "77-26-9", "formula": "C11H16N2O3", "inchi": "InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)", "iupacName": "5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione", "pubchem": "2481", "smiles": "CC(C)CC1(C(=O)NC(=O)NC1=O)CC=C", "inchikey": "UZVHFVZFNXBMQJ-UHFFFAOYSA-N", "seeAlso": "compound:2481", "inScheme": "conceptscheme:chemische_stof", "notation": "butbtl", "prefLabel": "butalbital" }, { "id": "concept:VACCAVUAMIDAGB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "144-82-1", "formula": "C9H10N4O2S2", "inchi": "InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)", "iupacName": "4-Amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide", "pubchem": "5328", "smiles": "CC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N", "inchikey": "VACCAVUAMIDAGB-UHFFFAOYSA-N", "seeAlso": "compound:5328", "inScheme": "conceptscheme:chemische_stof", "notation": "sulfmtzl", "prefLabel": "sulfamethizol" }, { "id": "concept:VAHKBZSAUKPEOV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "16606-02-3", "63439-93-0" ], "formula": "C12H7Cl3", "inchi": "InChI=1S/C12H7Cl3/c13-9-3-1-8(2-4-9)11-7-10(14)5-6-12(11)15/h1-7H", "iupacName": "1,4-dichloro-2-(4-chlorophenyl)benzene", "pubchem": "27960", "smiles": "C1=CC(=CC=C1C2=C(C=CC(=C2)Cl)Cl)Cl", "inchikey": "VAHKBZSAUKPEOV-UHFFFAOYSA-N", "seeAlso": "compound:27960", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB31", "prefLabel": "2,4',5-trichloorbifenyl" }, { "id": "concept:VAIZTNZGPYBOGF-CYBMUJFWSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "79241-46-6", "formula": "C19H20F3NO4", "inchi": "InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3/t13-/m1/s1", "iupacName": "butyl (2R)-2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate", "pubchem": "3033674", "smiles": "CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F", "inchikey": "VAIZTNZGPYBOGF-CYBMUJFWSA-N", "seeAlso": "compound:3033674", "altLabel": "fluazifop-p-butyl", "inScheme": "conceptscheme:chemische_stof", "notation": "fluazfPC4y", "prefLabel": "fluazifop-P-butyl" }, { "id": "concept:VAIZTNZGPYBOGF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "69806-50-4", "86334-14-7" ], "formula": "C19H20F3NO4", "inchi": "InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3", "iupacName": "butyl 2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate", "pubchem": "50897", "smiles": "CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F", "inchikey": "VAIZTNZGPYBOGF-UHFFFAOYSA-N", "seeAlso": "compound:50897", "inScheme": "conceptscheme:chemische_stof", "notation": "fluazfC4y", "prefLabel": "fluazifop-butyl" }, { "id": "concept:VAOCPAMSLUNLGC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "443-48-1", "99616-64-5" ], "formula": "C6H9N3O3", "inchi": "InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3", "iupacName": "2-(2-methyl-5-nitroimidazol-1-yl)ethanol", "pubchem": "4173", "smiles": "CC1=NC=C(N1CCO)[N+](=O)[O-]", "inchikey": "VAOCPAMSLUNLGC-UHFFFAOYSA-N", "seeAlso": "compound:4173", "inScheme": "conceptscheme:chemische_stof", "notation": "metndzl", "prefLabel": "metronidazol" }, { "id": "concept:VAYGXNSJCAHWJZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "139443-72-4", "62086-97-9", "77-78-1", "98478-67-2" ], "formula": "C2H6O4S", "inchi": "InChI=1S/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3", "iupacName": "Dimethyl sulfate", "pubchem": "6497", "smiles": "COS(=O)(=O)OC", "inchikey": "VAYGXNSJCAHWJZ-UHFFFAOYSA-N", "comment": "VLAREM II bijlage 4.4.2", "seeAlso": "compound:6497", "inScheme": "conceptscheme:chemische_stof", "notation": "DC1ySO4", "prefLabel": "dimethylsulfaat" }, { "id": "concept:VAYOSLLFUXYJDT-RDTXWAMCSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "50-37-3", "formula": "C20H25N3O", "inchi": "InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1", "iupacName": "(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide", "pubchem": "5761", "smiles": "CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C", "inchikey": "VAYOSLLFUXYJDT-RDTXWAMCSA-N", "seeAlso": "compound:5761", "inScheme": "conceptscheme:chemische_stof", "notation": "LSD", "prefLabel": "lysergide" }, { "id": "concept:VBCVPMMZEGZULK-NRFANRHFSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "173584-44-6", "174060-41-4" ], "formula": "C22H17ClF3N3O7", "inchi": "InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1", "iupacName": "methyl (4aS)-7-chloro-2-[methoxycarbonyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-3,5-dihydroindeno[3,2-e][1,3,4]oxadiazine-4a-carboxylate", "pubchem": "107720", "smiles": "COC(=O)C12CC3=C(C1=NN(CO2)C(=O)N(C4=CC=C(C=C4)OC(F)(F)F)C(=O)OC)C=CC(=C3)Cl", "inchikey": "VBCVPMMZEGZULK-NRFANRHFSA-N", "seeAlso": "compound:107720", "altLabel": "indoxacarb (s-isomeer)", "inScheme": "conceptscheme:chemische_stof", "notation": "indxcb", "prefLabel": "indoxacarb (S-isomeer)" }, { "id": "concept:VBJZVLUMGGDVMO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "412316-00-8", "7440-58-6" ], "formula": "Hf", "inchi": "InChI=1S/Hf", "iupacName": "HAFNIUM", "pubchem": "23986", "smiles": "[Hf]", "inchikey": "VBJZVLUMGGDVMO-UHFFFAOYSA-N", "seeAlso": "compound:23986", "inScheme": "conceptscheme:chemische_stof", "notation": "Hf", "prefLabel": "hafnium" }, { "id": "concept:VBKKVDGJXVOLNE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "78-34-2", "formula": "C12H26O6P2S4", "inchi": "InChI=1S/C12H26O6P2S4/c1-5-15-19(21,16-6-2)23-11-12(14-10-9-13-11)24-20(22,17-7-3)18-8-4/h11-12H,5-10H2,1-4H3", "iupacName": "(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidenephosphorane", "pubchem": "6531", "smiles": "CCOP(=S)(OCC)SC1C(OCCO1)SP(=S)(OCC)OCC", "inchikey": "VBKKVDGJXVOLNE-UHFFFAOYSA-N", "seeAlso": "compound:6531", "inScheme": "conceptscheme:chemische_stof", "notation": "DOxton", "prefLabel": "dioxathion" }, { "id": "concept:VBLXCTYLWZJBKA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "88-17-5", "formula": "C7H6F3N", "inchi": "InChI=1S/C7H6F3N/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4H,11H2", "iupacName": "2-(Trifluoromethyl)aniline", "pubchem": "6922", "smiles": "C1=CC=C(C(=C1)C(F)(F)F)N", "inchikey": "VBLXCTYLWZJBKA-UHFFFAOYSA-N", "seeAlso": "compound:6922", "inScheme": "conceptscheme:chemische_stof", "notation": "2TFC1yAn", "prefLabel": "2-trifluormethylaniline" }, { "id": "concept:VCHOFVSNWYPAEF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "6781-42-6", "formula": "C10H10O2", "inchi": "InChI=1S/C10H10O2/c1-7(11)9-4-3-5-10(6-9)8(2)12/h3-6H,1-2H3", "iupacName": "1-(3-acetylphenyl)ethanone", "pubchem": "23229", "smiles": "CC(=O)C1=CC(=CC=C1)C(=O)C", "inchikey": "VCHOFVSNWYPAEF-UHFFFAOYSA-N", "seeAlso": "compound:23229", "inScheme": "conceptscheme:chemische_stof", "notation": "13DactBen", "prefLabel": "1,3-diacetylbenzeen" }, { "id": "concept:VDBHOHJWUDKDRW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "15323-35-0", "55599-08-1", "64058-43-1" ], "formula": "C17H24O", "inchi": "InChI=1S/C17H24O/c1-10-8-14-15(9-13(10)11(2)18)17(6,7)12(3)16(14,4)5/h8-9,12H,1-7H3", "iupacName": "1-(1,1,2,3,3,6-hexamethyl-2H-inden-5-yl)ethanone", "pubchem": "47167", "smiles": "CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C", "inchikey": "VDBHOHJWUDKDRW-UHFFFAOYSA-N", "seeAlso": "compound:47167", "inScheme": "conceptscheme:chemische_stof", "notation": "AHMI", "prefLabel": "5-acetyl-1,1,2,3,3,6-hexamethylindaan" }, { "id": "concept:VDFVNEFVBPFDSB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "505-22-6", "formula": "C4H8O2", "inchi": "InChI=1S/C4H8O2/c1-2-5-4-6-3-1/h1-4H2", "iupacName": "1,3-DIOXANE", "pubchem": "10450", "smiles": "C1COCOC1", "inchikey": "VDFVNEFVBPFDSB-UHFFFAOYSA-N", "seeAlso": "compound:10450", "inScheme": "conceptscheme:chemische_stof", "notation": "13DOxan", "prefLabel": "1,3-dioxaan" }, { "id": "concept:VDKPSKAXYKUKMK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "159381-10-9", "formula": "C7H6F9NO4S", "inchi": "InChI=1S/C7H6F9NO4S/c1-2(3(18)19)17-22(20,21)7(15,16)5(10,11)4(8,9)6(12,13)14/h2,17H,1H3,(H,18,19)", "iupacName": "2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid", "pubchem": "10642942", "smiles": "CC(C(=O)O)NS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F", "inchikey": "VDKPSKAXYKUKMK-UHFFFAOYSA-N", "seeAlso": "compound:10642942", "inScheme": "conceptscheme:chemische_stof", "notation": "MePFBSAA", "prefLabel": "N-methylperfluorbutaansulfonylamide azijnzuur" }, { "id": "concept:VDLGAVXLJYLFDH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "126833-17-8", "formula": "C14H17Cl2NO2", "inchi": "InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19)", "iupacName": "N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide", "pubchem": "213031", "smiles": "CC1(CCCCC1)C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl", "inchikey": "VDLGAVXLJYLFDH-UHFFFAOYSA-N", "seeAlso": "compound:213031", "inScheme": "conceptscheme:chemische_stof", "notation": "fenhxAd", "prefLabel": "fenhexamide" }, { "id": "concept:VDQQXEISLMTGAB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "127-65-1", "144-86-5", "1576-40-5", "72793-59-0", "75532-46-6", "8045-11-2" ], "formula": "C7H7ClNNaO2S", "inchi": "InChI=1S/C7H7ClNO2S.Na/c1-6-2-4-7(5-3-6)12(10,11)9-8;/h2-5H,1H3;/q-1;+1", "iupacName": "['sodium chloro-(4-methylphenyl)sulfonylazanide', 'sodium N-chloro-4-methylbenzenesulfonimidate']", "pubchem": "3641960", "smiles": "CC1=CC=C(C=C1)S(=O)(=O)[N-]Cl.[Na+]", "inchikey": "VDQQXEISLMTGAB-UHFFFAOYSA-N", "seeAlso": "compound:3641960", "altLabel": "chlooramine-t", "inScheme": "conceptscheme:chemische_stof", "notation": "ClAeT", "prefLabel": "chlooramine-T" }, { "id": "concept:VDUWPHTZYNWKRN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "28657-80-9", "formula": "C12H10N2O5", "inchi": "InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17)", "iupacName": "1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylic acid", "pubchem": "2762", "smiles": "CCN1C2=CC3=C(C=C2C(=O)C(=N1)C(=O)O)OCO3", "inchikey": "VDUWPHTZYNWKRN-UHFFFAOYSA-N", "seeAlso": "compound:2762", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "cinoxacine" }, { "id": "concept:VEDTXTNSFWUXGQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "786-19-6", "formula": "C11H16ClO2PS3", "inchi": "InChI=1S/C11H16ClO2PS3/c1-3-13-15(16,14-4-2)18-9-17-11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3", "iupacName": "(4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidenephosphorane", "pubchem": "13081", "smiles": "CCOP(=S)(OCC)SCSC1=CC=C(C=C1)Cl", "inchikey": "VEDTXTNSFWUXGQ-UHFFFAOYSA-N", "seeAlso": "compound:13081", "inScheme": "conceptscheme:chemische_stof", "notation": "carbfnton", "prefLabel": "carbofenothion" }, { "id": "concept:VEENJGZXVHKXNB-VOTSOKGWSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "141-66-2", "3735-78-2" ], "formula": "C8H16NO5P", "inchi": "InChI=1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3/b7-6+", "iupacName": "['(4-dimethylamino-4-oxobut-2-en-2-yl) dimethyl phosphate', '[(E)-4-dimethylamino-4-oxobut-2-en-2-yl] dimethyl phosphate']", "pubchem": "5371560", "smiles": "CC(=CC(=O)N(C)C)OP(=O)(OC)OC", "inchikey": "VEENJGZXVHKXNB-VOTSOKGWSA-N", "seeAlso": "compound:5371560", "inScheme": "conceptscheme:chemische_stof", "notation": "Dctfs", "prefLabel": "dicrotofos" }, { "id": "concept:VEMKTZHHVJILDY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10453-54-0", "10453-86-8", "24380-84-5", "28434-01-7" ], "formula": "C22H26O3", "inchi": "InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3", "iupacName": "[5-(phenylmethyl)furan-3-yl]methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate", "pubchem": "5053", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", "inchikey": "VEMKTZHHVJILDY-UHFFFAOYSA-N", "seeAlso": "compound:5053", "altLabel": "resmethrin", "inScheme": "conceptscheme:chemische_stof", "notation": [ "biormtn", "resmtn" ], "prefLabel": "bioresmethrin" }, { "id": "concept:VEORPZCZECFIRK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "107719-55-1", "108608-60-2", "110670-65-0", "124779-54-0", "131891-38-8", "25639-54-7", "26446-62-8", "30496-13-0", "51253-31-7", "7300-23-4", "76341-26-9", "79-94-7" ], "formula": "C15H12Br4O2", "inchi": "InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3", "iupacName": "2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol", "pubchem": "6618", "smiles": "CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br", "inchikey": "VEORPZCZECFIRK-UHFFFAOYSA-N", "seeAlso": "compound:6618", "altLabel": [ "tetrabroombisfenol A", "tetrabroombisfenol-a" ], "closeMatch": [ "wise:CAS_79-94-7", "concept:VEORPZCZECFIRK-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_79-94-7", "concept:VEORPZCZECFIRK-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_79-94-7", "concept:VEORPZCZECFIRK-UHFFFAOYSA-N" ], "notation": "T4BrbFolA", "prefLabel": "tetrabroombisfenol a", "semanticRelation": [ "wise:CAS_79-94-7", "concept:VEORPZCZECFIRK-UHFFFAOYSA-N" ] }, { "id": "concept:VEQOALNAAJBPNY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "123175-91-7", "5779-41-9", "60-80-0" ], "formula": "C11H12N2O", "inchi": "InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3", "iupacName": "1,5-dimethyl-2-phenylpyrazol-3-one", "pubchem": "2206", "smiles": "CC1=CC(=O)N(N1C)C2=CC=CC=C2", "inchikey": "VEQOALNAAJBPNY-UHFFFAOYSA-N", "seeAlso": "compound:2206", "altLabel": "fenazon", "inScheme": "conceptscheme:chemische_stof", "notation": "fenzn", "prefLabel": "fenazon (antipyrine)" }, { "id": "concept:VEVZCONIUDBCDC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "56425-91-3", "77125-41-8" ], "formula": "C15H15F3N2O2", "inchi": "InChI=1S/C15H15F3N2O2/c1-10(2)14(21,12-7-19-9-20-8-12)11-3-5-13(6-4-11)22-15(16,17)18/h3-10,21H,1-2H3", "iupacName": "2-methyl-1-pyrimidin-5-yl-1-[4-(trifluoromethoxy)phenyl]propan-1-ol", "pubchem": "73668", "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)(F)F)(C2=CN=CN=C2)O", "inchikey": "VEVZCONIUDBCDC-UHFFFAOYSA-N", "seeAlso": "compound:73668", "inScheme": "conceptscheme:chemische_stof", "notation": "flurpmdl", "prefLabel": "flurprimidol" }, { "id": "concept:VEXZGXHMUGYJMC-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "16887-00-6", "formula": "Cl-", "inchi": "InChI=1S/ClH/h1H/p-1", "iupacName": "chloride", "pubchem": "312", "smiles": "[Cl-]", "inchikey": "VEXZGXHMUGYJMC-UHFFFAOYSA-M", "seeAlso": "compound:312", "closeMatch": [ "wise:CAS_16887-00-6", "concept:VEXZGXHMUGYJMC-UHFFFAOYSA-M" ], "exactMatch": [ "wise:CAS_16887-00-6", "concept:VEXZGXHMUGYJMC-UHFFFAOYSA-M" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_16887-00-6", "concept:VEXZGXHMUGYJMC-UHFFFAOYSA-M" ], "notation": "Cl", "prefLabel": "chloride", "semanticRelation": [ "wise:CAS_16887-00-6", "concept:VEXZGXHMUGYJMC-UHFFFAOYSA-M" ] }, { "id": "concept:VEXZGXHMUGYJMC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "113962-65-5", "218625-68-4", "51005-19-7", "61674-62-2", "7647-01-0" ], "formula": "ClH", "inchi": "InChI=1S/ClH/h1H", "iupacName": "['hydrogen chloride', 'hydron chloride']", "pubchem": "313", "smiles": "Cl", "inchikey": "VEXZGXHMUGYJMC-UHFFFAOYSA-N", "comment": [ "VLAR II (D5, diverse art) 'HCl'", "VLAR II bijl. 2.5.1 'chloorwaterstof'", "VLAR III (D3) 'waterstofchloride (HCl)'", "VLAR III (D3, diverse art) 'HCl'" ], "seeAlso": "compound:313", "altLabel": "zoutzuur", "inScheme": "conceptscheme:chemische_stof", "notation": "HCl", "prefLabel": "waterstofchloride" }, { "id": "concept:VEZCTZWLJYWARH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "55673-89-7", "formula": "C12HCl7O", "inchi": "InChI=1S/C12HCl7O/c13-2-1-3-4(7(15)6(2)14)5-8(16)9(17)10(18)11(19)12(5)20-3/h1H", "iupacName": "1,2,3,4,7,8,9-HEPTACHLORODIBENZOFURAN", "pubchem": "41510", "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)C3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "inchikey": "VEZCTZWLJYWARH-UHFFFAOYSA-N", "comment": [ "VLAR II+ bijlagen", "VLAR III (D3, diverse art) 'dioxinen en furanen'" ], "seeAlso": "compound:41510", "altLabel": [ " 1,2,3,4,7,8,9-heptachloordibenzofuraan", "1,2,3,4,7,8,9-heptachloordibenzofuraan (hpcdf)", "1,2,3,4,7,8,9-heptachloordibenzofuran" ], "closeMatch": [ "wise:CAS_55673-89-7", "concept:VEZCTZWLJYWARH-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_55673-89-7", "concept:VEZCTZWLJYWARH-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_55673-89-7", "concept:VEZCTZWLJYWARH-UHFFFAOYSA-N" ], "notation": "PCDF134", "prefLabel": "1,2,3,4,7,8,9-heptachloordibenzofuraan", "semanticRelation": [ "wise:CAS_55673-89-7", "concept:VEZCTZWLJYWARH-UHFFFAOYSA-N" ] }, { "id": "concept:VEZXCJBBBCKRPI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "57-57-8", "formula": "C3H4O2", "inchi": "InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2", "iupacName": "oxetan-2-one", "pubchem": "2365", "smiles": "C1COC1=O", "inchikey": "VEZXCJBBBCKRPI-UHFFFAOYSA-N", "seeAlso": "compound:2365", "inScheme": "conceptscheme:chemische_stof", "notation": "bppoltn", "prefLabel": "beta-propiolacton" }, { "id": "concept:VFWCMGCRMGJXDK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "109-69-3", "formula": "C4H9Cl", "inchi": "InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3", "iupacName": "1-Chlorobutane", "pubchem": "8005", "smiles": "CCCCCl", "inchikey": "VFWCMGCRMGJXDK-UHFFFAOYSA-N", "seeAlso": "compound:8005", "inScheme": "conceptscheme:chemische_stof", "notation": "1ClC4a", "prefLabel": "1-chloorbutaan" }, { "id": "concept:VGEOUKPOQQEQSX-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "21593-23-7", "formula": "C17H16N3NaO6S2", "inchi": "InChI=1S/C17H17N3O6S2.Na/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11;/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25);/q;+1/p-1", "iupacName": "sodium 3-(acetyloxymethyl)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate", "pubchem": "32325", "smiles": "CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CSC3=CC=NC=C3)SC1)C(=O)[O-].[Na+]", "inchikey": "VGEOUKPOQQEQSX-UHFFFAOYSA-M", "seeAlso": "compound:32325", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "cefapirine" }, { "id": "concept:VGGSQFUCUMXWEO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "33060-30-9", "68037-39-8", "74-85-1", "87701-64-2", "87701-65-3", "9002-88-4" ], "formula": "C2H4", "inchi": "InChI=1S/C2H4/c1-2/h1-2H2", "iupacName": "Ethene", "pubchem": "6325", "smiles": "C=C", "inchikey": "VGGSQFUCUMXWEO-UHFFFAOYSA-N", "seeAlso": "compound:6325", "inScheme": "conceptscheme:chemische_stof", "notation": "C2e", "prefLabel": "etheen" }, { "id": "concept:VGHPMIFEKOFHHQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "139528-85-1", "formula": "C14H13Cl2N5O4S", "inchi": "InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3", "iupacName": "N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide", "pubchem": "86422", "smiles": "CC1=C(C(=C(C=C1)Cl)NS(=O)(=O)C2=NN3C(=CC(=NC3=N2)OC)OC)Cl", "inchikey": "VGHPMIFEKOFHHQ-UHFFFAOYSA-N", "seeAlso": "compound:86422", "inScheme": "conceptscheme:chemische_stof", "notation": "metslm", "prefLabel": "metosulam" }, { "id": "concept:VGKDLMBJGBXTGI-SJCJKPOMSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "79617-96-2", "formula": "C17H17Cl2N", "inchi": "InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1", "iupacName": "(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine", "pubchem": "68617", "smiles": "CNC1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl", "inchikey": "VGKDLMBJGBXTGI-SJCJKPOMSA-N", "seeAlso": "compound:68617", "inScheme": "conceptscheme:chemische_stof", "notation": "sertlne", "prefLabel": "sertraline" }, { "id": "concept:VGPIBGGRCVEHQZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "55179-31-2", "formula": "C20H23N3O2", "inchi": "InChI=1S/C20H23N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,18-19,24H,1-3H3", "iupacName": "3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol", "pubchem": "91656", "smiles": "CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O", "inchikey": "VGPIBGGRCVEHQZ-UHFFFAOYSA-N", "seeAlso": "compound:91656", "inScheme": "conceptscheme:chemische_stof", "notation": "bittnl", "prefLabel": "bitertanol" }, { "id": "concept:VGPYEHKOIGNJKV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3337-71-1", "formula": "C8H10N2O4S", "inchi": "InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)", "iupacName": "methyl N-(4-aminophenyl)sulfonylcarbamate", "pubchem": "18752", "smiles": "COC(=O)NS(=O)(=O)C1=CC=C(C=C1)N", "inchikey": "VGPYEHKOIGNJKV-UHFFFAOYSA-N", "seeAlso": "compound:18752", "inScheme": "conceptscheme:chemische_stof", "notation": "aslm", "prefLabel": "asulam" }, { "id": "concept:VGTPCRGMBIAPIM-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "104345-12-2", "13249-87-1", "540-72-7" ], "formula": "CNNaS", "inchi": "InChI=1S/CHNS.Na/c2-1-3;/h3H;/q;+1/p-1", "iupacName": "['SODIUM THIOCYANATE', 'Sodium isothiocyanate']", "pubchem": "10905", "smiles": "C(#N)[S-].[Na+]", "inchikey": "VGTPCRGMBIAPIM-UHFFFAOYSA-M", "seeAlso": "compound:10905", "inScheme": "conceptscheme:chemische_stof", "notation": "NatoCN", "prefLabel": "natriumthiocyanaat" }, { "id": "concept:VGVHNLRUAMRIEW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1331-22-2", "589-92-4" ], "formula": "C7H12O", "inchi": "InChI=1S/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3", "iupacName": "4-methylcyclohexan-1-one", "pubchem": "11525", "smiles": "CC1CCC(=O)CC1", "inchikey": "VGVHNLRUAMRIEW-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2", "seeAlso": "compound:11525", "altLabel": "methylcyclohexanon", "inScheme": "conceptscheme:chemische_stof", "notation": "4Cy1cycC6on", "prefLabel": "4-methylcyclohexanon" }, { "id": "concept:VGVRPFIJEJYOFN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12698-64-5", "58-90-2" ], "formula": "C6H2Cl4O", "inchi": "InChI=1S/C6H2Cl4O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H", "iupacName": "2,3,4,6-Tetrachlorophenol", "pubchem": "6028", "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)O)Cl", "inchikey": "VGVRPFIJEJYOFN-UHFFFAOYSA-N", "seeAlso": "compound:6028", "closeMatch": [ "wise:CAS_58-90-2", "concept:VGVRPFIJEJYOFN-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_58-90-2", "concept:VGVRPFIJEJYOFN-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_58-90-2", "concept:VGVRPFIJEJYOFN-UHFFFAOYSA-N" ], "notation": "2346T4ClFol", "prefLabel": "2,3,4,6-tetrachloorfenol", "semanticRelation": [ "wise:CAS_58-90-2", "concept:VGVRPFIJEJYOFN-UHFFFAOYSA-N" ] }, { "id": "concept:VHCNQEUWZYOAEV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "41394-05-2", "formula": "C10H10N4O", "inchi": "InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3", "iupacName": "4-Amino-3-methyl-6-phenyl-1,2,4-triazin-5-one", "pubchem": "38854", "smiles": "CC1=NN=C(C(=O)N1N)C2=CC=CC=C2", "inchikey": "VHCNQEUWZYOAEV-UHFFFAOYSA-N", "seeAlso": "compound:38854", "closeMatch": [ "wise:CAS_41394-05-2", "concept:VHCNQEUWZYOAEV-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_41394-05-2", "concept:VHCNQEUWZYOAEV-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_41394-05-2", "concept:VHCNQEUWZYOAEV-UHFFFAOYSA-N" ], "notation": "mmtn", "prefLabel": "metamitron", "semanticRelation": [ "wise:CAS_41394-05-2", "concept:VHCNQEUWZYOAEV-UHFFFAOYSA-N" ] }, { "id": "concept:VHFVKMTVMIZMIK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "6640-24-0", "formula": "C10H13ClN2", "inchi": "InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2", "iupacName": "1-(3-Chlorophenyl)piperazine", "pubchem": "1355", "smiles": "C1CN(CCN1)C2=CC(=CC=C2)Cl", "inchikey": "VHFVKMTVMIZMIK-UHFFFAOYSA-N", "seeAlso": "compound:1355", "altLabel": "1-(3-Chloorfenyl)piperazine", "inScheme": "conceptscheme:chemische_stof", "notation": "13ClFypprzne", "prefLabel": "1-(3-chloorfenyl)piperazine" }, { "id": "concept:VHHHONWQHHHLTI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "67-72-1", "formula": "C2Cl6", "inchi": "InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8", "iupacName": "1,1,1,2,2,2-Hexachloroethane", "pubchem": "6214", "smiles": "C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl", "inchikey": "VHHHONWQHHHLTI-UHFFFAOYSA-N", "seeAlso": "compound:6214", "closeMatch": [ "wise:CAS_67-72-1", "concept:VHHHONWQHHHLTI-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_67-72-1", "concept:VHHHONWQHHHLTI-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_67-72-1", "concept:VHHHONWQHHHLTI-UHFFFAOYSA-N" ], "notation": "HxClC2a", "prefLabel": "hexachloorethaan", "semanticRelation": [ "wise:CAS_67-72-1", "concept:VHHHONWQHHHLTI-UHFFFAOYSA-N" ] }, { "id": "concept:VHKXXVVRRDYCIK-CWCPJSEDSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "55134-13-9", "formula": "C43H72O11", "inchi": "InChI=1S/C43H72O11/c1-12-30(35(46)27(8)34(45)28(9)36-23(4)21-24(5)37(51-36)31(13-2)39(47)48)38-25(6)22-26(7)42(52-38)18-15-32(44)43(54-42)20-19-40(11,53-43)33-16-17-41(49,14-3)29(10)50-33/h15,18,23-34,36-38,44-45,49H,12-14,16-17,19-22H2,1-11H3,(H,47,48)/t23-,24-,25-,26+,27-,28-,29-,30-,31+,32+,33+,34+,36+,37+,38-,40-,41+,42-,43-/m0/s1", "iupacName": "(2R)-2-[(2R,3S,5S,6R)-6-[(2S,3S,4S,6R)-6-[(2S,5S,7R,9S,10S,12R,15R)-2-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5^{7}.3^{5}]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]butanoic acid", "pubchem": "65452", "smiles": "CCC(C1C(CC(C(O1)C(C)C(C(C)C(=O)C(CC)C2C(CC(C3(O2)C=CC(C4(O3)CCC(O4)(C)C5CCC(C(O5)C)(CC)O)O)C)C)O)C)C)C(=O)O", "inchikey": "VHKXXVVRRDYCIK-CWCPJSEDSA-N", "seeAlso": "compound:65452", "inScheme": "conceptscheme:chemische_stof", "notation": "narsne", "prefLabel": "narasine" }, { "id": "concept:VHLKTXFWDRXILV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "149877-41-8", "formula": "C17H20N2O3", "inchi": "InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)", "iupacName": "propan-2-yl N-[(2-methoxy-5-phenylphenyl)amino]carbamate", "pubchem": "176879", "smiles": "CC(C)OC(=O)NNC1=C(C=CC(=C1)C2=CC=CC=C2)OC", "inchikey": "VHLKTXFWDRXILV-UHFFFAOYSA-N", "seeAlso": "compound:176879", "inScheme": "conceptscheme:chemische_stof", "notation": "bifnzt", "prefLabel": "bifenazaat" }, { "id": "concept:VHOVSQVSAAQANU-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "15302-91-7", "24307-26-4" ], "formula": "C7H16ClN", "inchi": "InChI=1S/C7H16N.ClH/c1-8(2)6-4-3-5-7-8;/h3-7H2,1-2H3;1H/q+1;/p-1", "iupacName": "1,1-dimethylpiperidin-1-ium chloride", "pubchem": "62781", "smiles": "C[N+]1(CCCCC1)C.[Cl-]", "inchikey": "VHOVSQVSAAQANU-UHFFFAOYSA-M", "seeAlso": "compound:62781", "altLabel": "mepiquat", "inScheme": "conceptscheme:chemische_stof", "notation": [ "mepqCl", "mepqat" ], "prefLabel": "mepiquatchloride" }, { "id": "concept:VHQQPFLOGSTQPC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "630-07-9", "formula": "C35H72", "inchi": "InChI=1S/C35H72/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3", "iupacName": "Pentatriacontane", "pubchem": "12413", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC", "inchikey": "VHQQPFLOGSTQPC-UHFFFAOYSA-N", "seeAlso": "compound:12413", 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"InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1", "iupacName": "(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one", "pubchem": "6741", "smiles": "CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O", "inchikey": "VHRSUDSXCMQTMA-PJHHCJLFSA-N", "seeAlso": "compound:6741", "inScheme": "conceptscheme:chemische_stof", "notation": "C1ypnsln", "prefLabel": "methylprednisolon" }, { "id": "concept:VHUUQVKOLVNVRT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "125888-87-1", "132103-60-7", "1336-21-6", "16393-49-0" ], "formula": "H5NO", "inchi": "InChI=1S/H3N.H2O/h1H3;1H2", "iupacName": "azanium hydroxide", "pubchem": "14923", "smiles": "[NH4+].[OH-]", "inchikey": "VHUUQVKOLVNVRT-UHFFFAOYSA-N", "seeAlso": "compound:14923", "inScheme": "conceptscheme:chemische_stof", "notation": "NH4OH", "prefLabel": "ammoniumhydroxide" }, { "id": "concept:VHVOLFRBFDOUSH-NSCUHMNNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "120-58-1", "191281-03-5", "4043-71-4" ], "formula": "C10H10O2", "inchi": "InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2+", "iupacName": "['5-Prop-1-enyl-1,3-benzodioxole', '5-[(E)-prop-1-enyl]-1,3-benzodioxole']", "pubchem": "637796", "smiles": "CC=CC1=CC2=C(C=C1)OCO2", "inchikey": "VHVOLFRBFDOUSH-NSCUHMNNSA-N", "seeAlso": "compound:637796", "inScheme": "conceptscheme:chemische_stof", "notation": "isfl", "prefLabel": "isosafrol" }, { "id": "concept:VHVPQPYKVGDNFY-ZPGVKDDISA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "84604-65-9", "84625-61-6" ], "formula": "C35H38Cl2N8O4", "inchi": "InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1", "iupacName": "2-butan-2-yl-4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one", "pubchem": "55283", "smiles": "CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl", "inchikey": "VHVPQPYKVGDNFY-ZPGVKDDISA-N", "seeAlso": "compound:55283", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "itraconazol" }, { "id": "concept:VHYCDWMUTMEGQY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "66722-44-9", "formula": "C18H31NO4", "inchi": "InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3", "iupacName": "1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol", "pubchem": "2405", "smiles": "CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O", "inchikey": "VHYCDWMUTMEGQY-UHFFFAOYSA-N", "seeAlso": "compound:2405", "inScheme": "conceptscheme:chemische_stof", "notation": "bispll", "prefLabel": "bisoprolol" }, { "id": "concept:VHYFNPMBLIVWCW-UHFFFAOYSA-O", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1122-58-3", "formula": "C7H11N2+", "inchi": "InChI=1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3/p+1", "iupacName": "N,N-dimethylpyridin-1-ium-4-amine", "pubchem": "2735020", "smiles": "CN(C)C1=CC=[NH+]C=C1", "inchikey": "VHYFNPMBLIVWCW-UHFFFAOYSA-O", "seeAlso": "compound:2735020", "inScheme": "conceptscheme:chemische_stof", "notation": "4DC1yAoprdne", "prefLabel": "4-dimethylaminopyridine" }, { "id": "concept:VIDRYROWYFWGSY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "959-24-0", "formula": "C12H21ClN2O3S", "inchi": "InChI=1S/C12H20N2O3S.ClH/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17;/h4-7,9,12-15H,8H2,1-3H3;1H", "iupacName": "N-[4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide hydrochloride", "pubchem": "66245", "smiles": "CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.Cl", "inchikey": "VIDRYROWYFWGSY-UHFFFAOYSA-N", "seeAlso": "compound:66245", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "sotalol, waterstofchloride" }, { "id": "concept:VIIZJXNVVJKISZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "93-90-3", "formula": "C9H13NO", "inchi": "InChI=1S/C9H13NO/c1-10(7-8-11)9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3", "iupacName": "2-(methyl-phenylamino)ethanol", "pubchem": "62340", "smiles": "CN(CCO)C1=CC=CC=C1", "inchikey": "VIIZJXNVVJKISZ-UHFFFAOYSA-N", "seeAlso": "compound:62340", "inScheme": "conceptscheme:chemische_stof", "notation": "FyC1yC2olAe", "prefLabel": "fenylmethylethanolamine" }, { "id": "concept:VIKNJXKGJWUCNN-XGXHKTLJSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "68-22-4", "formula": "C20H26O2", "inchi": "InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1", "iupacName": "(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one", "pubchem": "6230", "smiles": "CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34", "inchikey": "VIKNJXKGJWUCNN-XGXHKTLJSA-N", "seeAlso": "compound:6230", "inScheme": "conceptscheme:chemische_stof", "notation": "noretsrn", "prefLabel": "norethisteron" }, { "id": "concept:VILCJCGEZXAXTO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "105093-20-7", "110670-33-2", "112-24-3", "14175-14-5", "39421-77-7", "71124-11-3" ], "formula": "C6H18N4", "inchi": "InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2", "iupacName": "N,N'-bis(2-aminoethyl)ethane-1,2-diamine", "pubchem": "5565", "smiles": "C(CNCCNCCN)N", "inchikey": "VILCJCGEZXAXTO-UHFFFAOYSA-N", "seeAlso": "compound:5565", "inScheme": "conceptscheme:chemische_stof", "notation": "TC2yeT4Ae", "prefLabel": "triethyleentetramine" }, { "id": "concept:VILFVXYKHXVYAB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "92-41-1", "formula": "C10H8O6S2", "inchi": "InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-2-4-10(18(14,15)16)6-8(7)5-9/h1-6H,(H,11,12,13)(H,14,15,16)", "iupacName": "Naphthalene-2,7-disulfonic acid", "pubchem": "66707", "smiles": "C1=CC(=CC2=C1C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O", "inchikey": "VILFVXYKHXVYAB-UHFFFAOYSA-N", "seeAlso": "compound:66707", "inScheme": "conceptscheme:chemische_stof", "notation": "Naf27Dsfzr", "prefLabel": "naftaleen-2,7-disulfonzuur" }, { "id": "concept:VILGDADBAQFRJE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3741-80-8", "formula": "C18H17N3S4", "inchi": "InChI=1S/C18H17N3S4/c1-18(2,3)21(24-16-19-12-8-4-6-10-14(12)22-16)25-17-20-13-9-5-7-11-15(13)23-17/h4-11H,1-3H3", "iupacName": "N,N-bis(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine", "pubchem": "77344", "smiles": "CC(C)(C)N(SC1=NC2=CC=CC=C2S1)SC3=NC4=CC=CC=C4S3", "inchikey": "VILGDADBAQFRJE-UHFFFAOYSA-N", "seeAlso": "compound:77344", "inScheme": "conceptscheme:chemische_stof", "notation": "2bztazsfAd", "prefLabel": "2-benzothiazolsulfonamide" }, { "id": "concept:VIONGDJUYAYOPU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "27619-97-2", "formula": "C8H5F13O3S", "inchi": "InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24)", "iupacName": "3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonic acid", "pubchem": "119688", "smiles": "C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F", "inchikey": "VIONGDJUYAYOPU-UHFFFAOYSA-N", "seeAlso": "compound:119688", "altLabel": [ "1H,1H,2H,2H-perfluorooctaansulfonzuur", "2-(perfluorhexyl)ethaan-1-sulfonzuur (6:2 FTS)", "2-(perfluorhexyl)ethaan-1-sulfonzuur (6:2 fts)", "6:2 fluortelomeersulfonzuur (6:2 fts)", "6:2 fluortelomeersulfonzuur" ], "inScheme": "conceptscheme:chemische_stof", "notation": [ "2PFC6yC2a1sf", "6:2 FTS", "H4PFOS" ], "prefLabel": "1h,1h,2h,2h-perfluorooctaansulfonzuur" }, { "id": "concept:VIROVYVQCGLCII-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "57-43-2", "formula": "C11H18N2O3", "inchi": "InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)", "iupacName": "5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione", "pubchem": "2164", "smiles": "CCC1(C(=O)NC(=O)NC1=O)CCC(C)C", "inchikey": "VIROVYVQCGLCII-UHFFFAOYSA-N", "seeAlso": "compound:2164", "inScheme": "conceptscheme:chemische_stof", "notation": "ambbtl", "prefLabel": "amobarbital" }, { "id": "concept:VITSNECNFNNVQB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "601-88-7", "formula": "C6H3Cl2NO2", "inchi": "InChI=1S/C6H3Cl2NO2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H", "iupacName": "1,3-Dichloro-2-nitrobenzene", "pubchem": "11759", "smiles": "C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])Cl", "inchikey": "VITSNECNFNNVQB-UHFFFAOYSA-N", "seeAlso": "compound:11759", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "2,6-dichloornitrobenzeen" }, { "id": "concept:VIXPKJNAOIWFMW-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "70755-47-4", "formula": "C34H72BrN", "inchi": "InChI=1S/C34H72N.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-34H2,1-4H3;1H/q+1;/p-1", "iupacName": "dihexadecyl-dimethylazanium bromide", "pubchem": "9808235", "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC.[Br-]", "inchikey": "VIXPKJNAOIWFMW-UHFFFAOYSA-M", "seeAlso": "compound:9808235", "altLabel": "dihexadecyldimethylammonium bromide", "inScheme": "conceptscheme:chemische_stof", "notation": "DC16yDC1yNH4", "prefLabel": "dihexadecyldimethylammonium" }, { "id": "concept:VJAWBEFMCIINFU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "10552-74-6", "formula": "C14H17NO6", "inchi": "InChI=1S/C14H17NO6/c1-8(2)20-13(16)10-5-11(14(17)21-9(3)4)7-12(6-10)15(18)19/h5-9H,1-4H3", "iupacName": "dipropan-2-yl 5-nitrobenzene-1,3-dicarboxylate", "pubchem": "43704", "smiles": "CC(C)OC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OC(C)C", "inchikey": "VJAWBEFMCIINFU-UHFFFAOYSA-N", "seeAlso": "compound:43704", "inScheme": "conceptscheme:chemische_stof", "notation": "nittliC3y", "prefLabel": "nitrothal-isopropyl" }, { "id": "concept:VJFUPGQZSXIULQ-XIGJTORUSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "121-29-9", "formula": "C22H28O5", "inchi": "InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1", "iupacName": "[(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dienyl]-1-cyclopent-2-enyl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate", "pubchem": "5281555", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C(=O)OC)CC=CC=C", "inchikey": "VJFUPGQZSXIULQ-XIGJTORUSA-N", "seeAlso": "compound:5281555", "altLabel": "pyrethrin ii", "inScheme": "conceptscheme:chemische_stof", "notation": "pyrtnII", "prefLabel": "pyrethrin II" }, { "id": "concept:VJHCJDRQFCCTHL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "177317-30-5", "191616-54-3", "196886-89-2", "204336-41-4", "9000-11-7" ], "formula": "C8H16O8", "inchi": "InChI=1S/C6H12O6.C2H4O2/c7-1-3(9)5(11)6(12)4(10)2-8;1-2(3)4/h1,3-6,8-12H,2H2;1H3,(H,3,4)", "iupacName": "acetic acid; 2,3,4,5,6-pentahydroxyhexanal", "pubchem": "24748", "smiles": "CC(=O)O.C(C(C(C(C(C=O)O)O)O)O)O", "inchikey": "VJHCJDRQFCCTHL-UHFFFAOYSA-N", "seeAlso": "compound:24748", "altLabel": "carboxymethylcellulose (CMC)", "inScheme": "conceptscheme:chemische_stof", "notation": "CMC", "prefLabel": "carboxymethylcellulose" }, { "id": "concept:VJJPUSNTGOMMGY-MRVIYFEKSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "121471-01-0", "136598-18-0", "201594-04-9", "33419-42-0", "35317-32-9", "51854-34-3", "76576-58-4" ], "formula": "C29H32O13", "inchi": "InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1", "iupacName": "(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one", "pubchem": "36462", "smiles": "CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O", "inchikey": "VJJPUSNTGOMMGY-MRVIYFEKSA-N", "seeAlso": "compound:36462", "inScheme": "conceptscheme:chemische_stof", "notation": "etpsde", "prefLabel": "etoposide" }, { "id": "concept:VJTAZCKMHINUKO-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "123-88-6", "formula": "C3H7ClHgO", "inchi": "InChI=1S/C3H7O.ClH.Hg/c1-3-4-2;;/h1,3H2,2H3;1H;/q;;+1/p-1", "iupacName": "2-Methoxyethylmercury chloride", "pubchem": "31273", "smiles": "COCC[Hg+].[Cl-]", "inchikey": "VJTAZCKMHINUKO-UHFFFAOYSA-M", "seeAlso": "compound:31273", "inScheme": "conceptscheme:chemische_stof", "notation": "C1oxC2yHgCl", "prefLabel": "methoxyethylkwikchloride" }, { "id": "concept:VJYFKVYYMZPMAB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13194-48-4", "formula": "C8H19O2PS2", "inchi": "InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3", "iupacName": "1-(ethoxy-propylsulfanylphosphoryl)sulfanylpropane", "pubchem": "3289", "smiles": "CCCSP(=O)(OCC)SCCC", "inchikey": "VJYFKVYYMZPMAB-UHFFFAOYSA-N", "seeAlso": "compound:3289", "closeMatch": [ "wise:CAS_13194-48-4", "concept:VJYFKVYYMZPMAB-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_13194-48-4", "concept:VJYFKVYYMZPMAB-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_13194-48-4", "concept:VJYFKVYYMZPMAB-UHFFFAOYSA-N" ], "notation": "etpfs", "prefLabel": "ethoprofos", "semanticRelation": [ "wise:CAS_13194-48-4", "concept:VJYFKVYYMZPMAB-UHFFFAOYSA-N" ] }, { "id": "concept:VJYIFXVZLXQVHO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "112143-77-8", "64902-72-3", "79793-04-7" ], "formula": "C12H12ClN5O4S", "inchi": "InChI=1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)", "iupacName": "1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea", "pubchem": "47491", "smiles": "CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl", "inchikey": "VJYIFXVZLXQVHO-UHFFFAOYSA-N", "seeAlso": "compound:47491", "inScheme": "conceptscheme:chemische_stof", "notation": "Clsfrn", "prefLabel": "chloorsulfuron" }, { "id": "concept:VKOBVWXKNCXXDE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "22302-43-8", "506-30-9" ], "formula": "C20H40O2", "inchi": "InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)", "iupacName": "Icosanoic acid", "pubchem": "10467", "smiles": "CCCCCCCCCCCCCCCCCCCC(=O)O", "inchikey": "VKOBVWXKNCXXDE-UHFFFAOYSA-N", "seeAlso": "compound:10467", "inScheme": "conceptscheme:chemische_stof", "notation": "arcdzr", "prefLabel": "arachidezuur" }, { "id": "concept:VKYKSIONXSXAKP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "100-97-0", "11103-67-6", "15978-33-3", "24911-88-4", "56549-34-9", "74734-16-0", "91773-48-7" ], "formula": "C6H12N4", "inchi": "InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2", "iupacName": "1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane", "pubchem": "4101", "smiles": "C1N2CN3CN1CN(C2)C3", "inchikey": "VKYKSIONXSXAKP-UHFFFAOYSA-N", "seeAlso": "compound:4101", "inScheme": "conceptscheme:chemische_stof", "notation": "HxC1yeT4Ae", "prefLabel": "hexamethyleentetramine (Urotropine)" }, { "id": "concept:VLCQZHSMCYCDJL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "101200-48-0", "formula": "C15H17N5O6S", "inchi": "InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)", "iupacName": "methyl 2-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-methylcarbamoyl]sulfamoyl]benzoate", "pubchem": "153909", "smiles": "CC1=NC(=NC(=N1)OC)N(C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC", "inchikey": "VLCQZHSMCYCDJL-UHFFFAOYSA-N", "seeAlso": "compound:153909", "inScheme": "conceptscheme:chemische_stof", "notation": "TbnrC1y", "prefLabel": "tribenuronmethyl" }, { "id": "concept:VLCYCUFDXXZIOY-ZFGAUFRASA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "8030-53-3", "formula": "C38H46O10", "inchi": "InChI=1S/C19H24O5.C19H22O5/c2*1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22);5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/t2*10-,11+,12-,13+,14+,17+,18-,19+/m00/s1", "iupacName": "(1R,2R,5S,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid;(1R,2R,5S,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid", "pubchem": "165669", "smiles": "CC12C(CCC3(C1C(C45C3CCC(C4)C(=C)C5)C(=O)O)OC2=O)O.CC12C(C=CC3(C1C(C45C3CCC(C4)C(=C)C5)C(=O)O)OC2=O)O", "inchikey": "VLCYCUFDXXZIOY-ZFGAUFRASA-N", "seeAlso": "compound:165669", "inScheme": "conceptscheme:chemische_stof", "notation": "gebbrlne", "prefLabel": "gibberelline" }, { "id": "concept:VLHAGZNBWKUMRW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1068-87-7", "formula": "C9H20", "inchi": "InChI=1S/C9H20/c1-6-9(7(2)3)8(4)5/h7-9H,6H2,1-5H3", "iupacName": "3-Ethyl-2,4-dimethylpentane", "pubchem": "14040", "smiles": "CCC(C(C)C)C(C)C", "inchikey": "VLHAGZNBWKUMRW-UHFFFAOYSA-N", "seeAlso": "compound:14040", "inScheme": "conceptscheme:chemische_stof", "notation": "3C2y24DC1yC5", "prefLabel": "3-ethyl-2,4-dimethylpentaan" }, { "id": "concept:VLHZQNGNJQYAIZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "19781-73-8", "formula": "C23H46", "inchi": "InChI=1S/C23H46/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-21-18-16-19-22-23/h23H,2-22H2,1H3", "iupacName": "HEPTADECYLCYCLOHEXANE", "pubchem": "29777", "smiles": "CCCCCCCCCCCCCCCCCC1CCCCC1", "inchikey": "VLHZQNGNJQYAIZ-UHFFFAOYSA-N", "seeAlso": "compound:29777", "inScheme": "conceptscheme:chemische_stof", "notation": "nC17yccC6a", "prefLabel": "n-heptadecylcyclohexaan" }, { "id": "concept:VLJSLTNSFSOYQR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "618-45-1", "90480-88-9" ], "formula": "C9H12O", "inchi": "InChI=1S/C9H12O/c1-7(2)8-4-3-5-9(10)6-8/h3-7,10H,1-2H3", "iupacName": "3-propan-2-ylphenol", "pubchem": "12059", "smiles": "CC(C)C1=CC(=CC=C1)O", "inchikey": "VLJSLTNSFSOYQR-UHFFFAOYSA-N", "seeAlso": "compound:12059", "inScheme": "conceptscheme:chemische_stof", "notation": "3iC3yFol", "prefLabel": "3-isopropylfenol" }, { "id": "concept:VLJXXKKOSFGPHI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "116502-45-5", "589-34-4" ], "formula": "C7H16", "inchi": "InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3", "iupacName": "3-Methylhexane", "pubchem": "11507", "smiles": "CCCC(C)CC", "inchikey": "VLJXXKKOSFGPHI-UHFFFAOYSA-N", "seeAlso": "compound:11507", "inScheme": "conceptscheme:chemische_stof", "notation": "3C1yC6a", "prefLabel": "3-methylhexaan" }, { "id": "concept:VLKZOEOYAKHREP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "110-54-3", "68476-44-8", "8031-34-3", "92112-69-1" ], "formula": "C6H14", "inchi": "InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3", "iupacName": "Hexane", "pubchem": "8058", "smiles": "CCCCCC", "inchikey": "VLKZOEOYAKHREP-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2 'paraffinische koolwaterstoffen (behalve methaan)'", "seeAlso": "compound:8058", "altLabel": "n-hexaan", "inScheme": "conceptscheme:chemische_stof", "notation": "C6a", "prefLabel": "hexaan" }, { "id": "concept:VLLVVZDKBSYMCG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "62796-65-0", "formula": "C12H6Cl4", "inchi": "InChI=1S/C12H6Cl4/c13-7-5-10(15)12(11(16)6-7)8-3-1-2-4-9(8)14/h1-6H", "iupacName": "1,3,5-trichloro-2-(2-chlorophenyl)benzene", "pubchem": "44163", "smiles": "C1=CC=C(C(=C1)C2=C(C=C(C=C2Cl)Cl)Cl)Cl", "inchikey": "VLLVVZDKBSYMCG-UHFFFAOYSA-N", "seeAlso": "compound:44163", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB50", "prefLabel": "2,2',4,6-tetrachloorbifenyl" }, { "id": "concept:VLPFTAMPNXLGLX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "114355-15-6", "538-23-8" ], "formula": "C27H50O6", "inchi": "InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3", "iupacName": "2,3-di(octanoyloxy)propyl octanoate", "pubchem": "10850", "smiles": "CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC", "inchikey": "VLPFTAMPNXLGLX-UHFFFAOYSA-N", "seeAlso": "compound:10850", "inScheme": "conceptscheme:chemische_stof", "notation": "glycrTocnat", "prefLabel": "glyceroltrioctanoaat" }, { "id": "concept:VLYWMPOKSSWJAL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "80-35-3", "formula": "C11H12N4O3S", "inchi": "InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)", "iupacName": "4-amino-N-(6-methoxypyridazin-3-yl)benzenesulfonamide", "pubchem": "5330", "smiles": "COC1=NN=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N", "inchikey": "VLYWMPOKSSWJAL-UHFFFAOYSA-N", "seeAlso": "compound:5330", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "sulfamethoxypyridazine" }, { "id": "concept:VMNISWKTOHUZQN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "5324-68-5", "formula": "C9H9Cl3", "inchi": "InChI=1S/C9H9Cl3/c1-4-7(10)5(2)9(12)6(3)8(4)11/h1-3H3", "iupacName": "1,3,5-Trichloro-2,4,6-trimethylbenzene", "pubchem": "138452", "smiles": "CC1=C(C(=C(C(=C1Cl)C)Cl)C)Cl", "inchikey": "VMNISWKTOHUZQN-UHFFFAOYSA-N", "seeAlso": "compound:138452", "inScheme": "conceptscheme:chemische_stof", "notation": "135TCl246TC1", "prefLabel": "1,3,5-trichloor-2,4,6-trimethylbenzeen" }, { "id": "concept:VMPITZXILSNTON-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "29191-52-4", "90-04-0" ], "formula": "C7H9NO", "inchi": "InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3", "iupacName": "2-Methoxyaniline", "pubchem": "7000", "smiles": "COC1=CC=CC=C1N", "inchikey": "VMPITZXILSNTON-UHFFFAOYSA-N", "seeAlso": "compound:7000", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1oxAn", "prefLabel": "2-methoxyaniline" }, { "id": "concept:VMSRVIHUFHQIAL-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "122544-46-1", "128-04-1", "165724-02-7", "191490-26-3", "72140-17-1" ], "formula": "C3H6NNaS2", "inchi": "InChI=1S/C3H7NS2.Na/c1-4(2)3(5)6;/h1-2H3,(H,5,6);/q;+1/p-1", "iupacName": "sodium dimethylaminomethanedithioate", "pubchem": "31397", "smiles": "CN(C)C(=S)[S-].[Na+]", "inchikey": "VMSRVIHUFHQIAL-UHFFFAOYSA-M", "seeAlso": "compound:31397", "inScheme": "conceptscheme:chemische_stof", "notation": "NaDC1yDtocbm", "prefLabel": "natriumdimethyldithiocarbamaat" }, { "id": "concept:VMUNAKQXJLHODT-VAWYXSNFSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "7069-41-2", "7774-82-5" ], "formula": "C13H24O", "inchi": "InChI=1S/C13H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-13H,2-10H2,1H3/b12-11+", "iupacName": "['tridec-2-enal', '(E)-tridec-2-enal']", "pubchem": "5283363", "smiles": "CCCCCCCCCCC=CC=O", "inchikey": "VMUNAKQXJLHODT-VAWYXSNFSA-N", "seeAlso": "compound:5283363", "inScheme": "conceptscheme:chemische_stof", "notation": "3C10yacline", "prefLabel": "3-decylacroleine" }, { "id": "concept:VNEBWJSWMVTSHK-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "135-51-3", "148-75-4", "39301-76-3" ], "formula": "C10H6Na2O7S2", "inchi": "InChI=1S/C10H8O7S2.2Na/c11-9-4-6-1-2-8(18(12,13)14)3-7(6)5-10(9)19(15,16)17;;/h1-5,11H,(H,12,13,14)(H,15,16,17);;/q;2*+1/p-2", "iupacName": "disodium 3-hydroxynaphthalene-2,7-disulfonate", "pubchem": "8673", "smiles": "C1=CC(=CC2=CC(=C(C=C21)O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]", "inchikey": "VNEBWJSWMVTSHK-UHFFFAOYSA-L", "seeAlso": "compound:8673", "inScheme": "conceptscheme:chemische_stof", "notation": "3HOxNaf27Dsf", "prefLabel": "3-hydroxynaftaleen-2,7-disulfonzuur" }, { "id": "concept:VNENJHUOPQAPAT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "948-71-0", "formula": "C10H7N3OS", "inchi": "InChI=1S/C10H7N3OS/c14-6-1-2-7-8(3-6)13-10(12-7)9-4-15-5-11-9/h1-5,14H,(H,12,13)", "iupacName": "2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-ol", "pubchem": "108227", "smiles": "C1=CC2=C(C=C1O)NC(=N2)C3=CSC=N3", "inchikey": "VNENJHUOPQAPAT-UHFFFAOYSA-N", "seeAlso": "compound:108227", "inScheme": "conceptscheme:chemische_stof", "notation": "5HOxtabdzle", "prefLabel": "5-hydroxythiabendazole" }, { "id": "concept:VNFPBHJOKIVQEB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "117829-71-7", "23593-75-1" ], "formula": "C22H17ClN2", "inchi": "InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H", "iupacName": "1-[(2-chlorophenyl)-di(phenyl)methyl]imidazole", "pubchem": "2812", "smiles": "C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4", "inchikey": "VNFPBHJOKIVQEB-UHFFFAOYSA-N", "seeAlso": "compound:2812", "inScheme": "conceptscheme:chemische_stof", "notation": "clotmzl", "prefLabel": "clotrimazol" }, { "id": "concept:VNGOYPQMJFJDLV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1459-93-4", "formula": "C10H10O4", "inchi": "InChI=1S/C10H10O4/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2/h3-6H,1-2H3", "iupacName": "dimethyl benzene-1,3-dicarboxylate", "pubchem": "15088", "smiles": "COC(=O)C1=CC(=CC=C1)C(=O)OC", "inchikey": "VNGOYPQMJFJDLV-UHFFFAOYSA-N", "seeAlso": "compound:15088", "inScheme": "conceptscheme:chemische_stof", "notation": "DC1yiFt", "prefLabel": "dimethylisoftalaat" }, { "id": "concept:VNKBTWQZTQIWDV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "35575-96-3", "51274-12-5", "59217-99-1" ], "formula": "C9H10ClN2O5PS", "inchi": "InChI=1S/C9H10ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4H,5H2,1-2H3", "iupacName": "6-chloro-3-(dimethoxyphosphorylsulfanylmethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one", "pubchem": "71482", "smiles": "COP(=O)(OC)SCN1C2=C(C=C(C=N2)Cl)OC1=O", "inchikey": "VNKBTWQZTQIWDV-UHFFFAOYSA-N", "seeAlso": "compound:71482", "inScheme": "conceptscheme:chemische_stof", "notation": "azmtfs", "prefLabel": "azamethifos" }, { "id": "concept:VNWKTOKETHGBQD-NJFSPNSNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14762-75-5", "formula": "CH4", "inchi": "InChI=1S/CH4/h1H4/i1+2", "iupacName": "Carbane-14", "pubchem": "26873", "smiles": "C", "inchikey": "VNWKTOKETHGBQD-NJFSPNSNSA-N", "seeAlso": "compound:26873", "inScheme": "conceptscheme:chemische_stof", "notation": "C14", "prefLabel": "koolstof 14" }, { "id": "concept:VNWKTOKETHGBQD-OUBTZVSYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14762-74-4", "formula": "CH4", "inchi": "InChI=1S/CH4/h1H4/i1+1", "iupacName": "Carbane-13", "pubchem": "105026", "smiles": "C", "inchikey": "VNWKTOKETHGBQD-OUBTZVSYSA-N", "seeAlso": "compound:105026", "inScheme": "conceptscheme:chemische_stof", "notation": "C13", "prefLabel": "koolstof 13" }, { "id": "concept:VNWKTOKETHGBQD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "74-82-8", "formula": "CH4", "inchi": "InChI=1S/CH4/h1H4", "iupacName": "methane", "pubchem": "297", "smiles": "C", "inchikey": "VNWKTOKETHGBQD-UHFFFAOYSA-N", "comment": [ "VLAR II (D1, definities broeikasgassen)", "VLAR III (D3, art 3.12.5.1.7) 'CH4-gehalte'" ], "seeAlso": "compound:297", "altLabel": "methaan (CH4)", "inScheme": "conceptscheme:chemische_stof", "notation": "C1a", "prefLabel": "methaan" }, { "id": "concept:VOEYXMAFNDNNED-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1129-41-5", "formula": "C9H11NO2", "inchi": "InChI=1S/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11)", "iupacName": "(3-methylphenyl) N-methylcarbamate", "pubchem": "14322", "smiles": "CC1=CC(=CC=C1)OC(=O)NC", "inchikey": "VOEYXMAFNDNNED-UHFFFAOYSA-N", "seeAlso": "compound:14322", "inScheme": "conceptscheme:chemische_stof", "notation": "metcb", "prefLabel": "metolcarb" }, { "id": "concept:VOPWNXZWBYDODV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "134191-96-1", "191542-01-5", "73666-77-0", "75-45-6" ], "formula": "CHClF2", "inchi": "InChI=1S/CHClF2/c2-1(3)4/h1H", "iupacName": "chloro-difluoromethane", "pubchem": "6372", "smiles": "C(F)(F)Cl", "inchikey": "VOPWNXZWBYDODV-UHFFFAOYSA-N", "seeAlso": "compound:6372", "inScheme": "conceptscheme:chemische_stof", "notation": "HCFK22", "prefLabel": "chloordifluormethaan" }, { "id": "concept:VOTXWUCYIOPNNR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "769-11-9", "formula": "C6H5ClN2O2", "inchi": "InChI=1S/C6H5ClN2O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,8H2", "iupacName": "2-Chloro-6-nitroaniline", "pubchem": "69855", "smiles": "C1=CC(=C(C(=C1)Cl)N)[N+](=O)[O-]", "inchikey": "VOTXWUCYIOPNNR-UHFFFAOYSA-N", "seeAlso": "compound:69855", "inScheme": "conceptscheme:chemische_stof", "notation": "2Cl6NO2An", "prefLabel": "2-chloor-6-nitroaniline" }, { "id": "concept:VOVIALXJUBGFJZ-VXKMTNQYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "51333-22-3", "51372-29-3" ], "formula": "C25H34O6", "inchi": "InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1", "iupacName": "(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one", "pubchem": "40000", "smiles": "CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C", "inchikey": "VOVIALXJUBGFJZ-VXKMTNQYSA-N", "seeAlso": "compound:40000", "inScheme": "conceptscheme:chemische_stof", "notation": "budsnde", "prefLabel": "budesonide" }, { "id": "concept:VOWAEIGWURALJQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "169741-16-6", "55819-02-8", "84-61-7" ], "formula": "C20H26O4", "inchi": "InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2", "iupacName": "dicyclohexyl benzene-1,2-dicarboxylate", "pubchem": "6777", "smiles": "C1CCC(CC1)OC(=O)C2=CC=CC=C2C(=O)OC3CCCCC3", "inchikey": "VOWAEIGWURALJQ-UHFFFAOYSA-N", "seeAlso": "compound:6777", "inScheme": "conceptscheme:chemische_stof", "notation": "DccC6yFt", "prefLabel": "dicyclohexylftalaat" }, { "id": "concept:VOWZNBNDMFLQGM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "95-78-3", "formula": "C8H11N", "inchi": "InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3", "iupacName": "2,5-Dimethylaniline", "pubchem": "7259", "smiles": "CC1=CC(=C(C=C1)C)N", "inchikey": "VOWZNBNDMFLQGM-UHFFFAOYSA-N", "seeAlso": "compound:7259", "inScheme": "conceptscheme:chemische_stof", "notation": "25xyldne", "prefLabel": "2,5-xylidine" }, { "id": "concept:VOXZDWNPVJITMN-SFFUCWETSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "57-91-0", "formula": "C18H24O2", "inchi": "InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1", "iupacName": "(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol", "pubchem": "68570", "smiles": "CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O", "inchikey": "VOXZDWNPVJITMN-SFFUCWETSA-N", "seeAlso": "compound:68570", "altLabel": "17-alfa-estradiol", "inScheme": "conceptscheme:chemische_stof", "notation": "17aestDol", "prefLabel": "17alpha-estradiol" }, { "id": "concept:VOXZDWNPVJITMN-ZBRFXRBCSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "50-28-2", "73459-61-7" ], "formula": "C18H24O2", "inchi": "InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1", "iupacName": "(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol", "pubchem": "5757", "smiles": "CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O", "inchikey": "VOXZDWNPVJITMN-ZBRFXRBCSA-N", "seeAlso": "compound:5757", "altLabel": "17beta-estradiol", "closeMatch": [ "wise:CAS_50-28-2", "concept:VOXZDWNPVJITMN-ZBRFXRBCSA-N" ], "exactMatch": [ "wise:CAS_50-28-2", "concept:VOXZDWNPVJITMN-ZBRFXRBCSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_50-28-2", "concept:VOXZDWNPVJITMN-ZBRFXRBCSA-N" ], "notation": "17bestDol", "prefLabel": "17-beta-estradiol", "semanticRelation": [ "wise:CAS_50-28-2", "concept:VOXZDWNPVJITMN-ZBRFXRBCSA-N" ] }, { "id": "concept:VOXZDWNPVJITMN-ZZEXBNFBSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "517-04-4", "formula": "C18H24O2", "inchi": "InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15-,16?,17-,18?/m0/s1", "iupacName": "(8S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol", "pubchem": "10596", "smiles": "CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O", "inchikey": "VOXZDWNPVJITMN-ZZEXBNFBSA-N", "seeAlso": "compound:10596", "inScheme": "conceptscheme:chemische_stof", "notation": "8aestDol", "prefLabel": "8alpha-estradiol" }, { "id": "concept:VOZIAWLUULBIPN-DFYAAVTESA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "51596-11-3", "formula": "C32H46O7", "inchi": "InChI=1S/C32H46O7/c1-6-27-21(4)12-13-31(39-27)17-25-16-24(38-31)11-10-20(3)14-19(2)8-7-9-23-18-36-29-28(33)22(5)15-26(30(34)37-25)32(23,29)35/h7-10,15,19,21,24-29,33,35H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+/t19?,21?,24-,25+,26+,27?,28-,29-,31-,32-/m1/s1", "iupacName": "(1R,4S,6R,8R,10E,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one", "pubchem": "6436669", "smiles": "CCC1C(CCC2(O1)CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)C)C", "inchikey": "VOZIAWLUULBIPN-DFYAAVTESA-N", "seeAlso": "compound:6436669", "altLabel": "milbemycin a4", "inScheme": "conceptscheme:chemische_stof", "notation": "milbmcA4", "prefLabel": "milbemycin A4" }, { "id": "concept:VOZKAJLKRJDJLL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12236-56-5", "71111-07-4", "85898-88-0", "95-80-7" ], "formula": "C7H10N2", "inchi": "InChI=1S/C7H10N2/c1-5-2-3-6(8)4-7(5)9/h2-4H,8-9H2,1H3", "iupacName": "4-methylbenzene-1,3-diamine", "pubchem": "7261", "smiles": "CC1=C(C=C(C=C1)N)N", "inchikey": "VOZKAJLKRJDJLL-UHFFFAOYSA-N", "seeAlso": "compound:7261", "altLabel": "2,4-diaminotolueen", "inScheme": "conceptscheme:chemische_stof", "notation": "24DAoTol", "prefLabel": "2,4-diaminotoluene" }, { "id": "concept:VPAYJEUHKVESSD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "2314-97-8", "263005-66-9" ], "formula": "CF3I", "inchi": "InChI=1S/CF3I/c2-1(3,4)5", "iupacName": "trifluoro-iodomethane", "pubchem": "16843", "smiles": "C(F)(F)(F)I", "inchikey": "VPAYJEUHKVESSD-UHFFFAOYSA-N", "seeAlso": "compound:16843", "inScheme": "conceptscheme:chemische_stof", "notation": "TFIC1a", "prefLabel": "trifluorjoodmethaan" }, { "id": "concept:VPHHJAOJUJHJKD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "51-44-5", "formula": "C7H4Cl2O2", "inchi": "InChI=1S/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)", "iupacName": "3,4-Dichlorobenzoic acid", "pubchem": "5817", "smiles": "C1=CC(=C(C=C1C(=O)O)Cl)Cl", "inchikey": "VPHHJAOJUJHJKD-UHFFFAOYSA-N", "seeAlso": "compound:5817", "inScheme": "conceptscheme:chemische_stof", "notation": "34DClBencbzr", "prefLabel": "3,4-dichloorbenzeencarbonzuur" }, { "id": "concept:VPNGEIHDPSLNMU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "86347-14-0", "86347-15-1" ], "formula": "C13H17ClN2", "inchi": "InChI=1S/C13H16N2.ClH/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13;/h4-8,11H,1-3H3,(H,14,15);1H", "iupacName": "4-[1-(2,3-dimethylphenyl)ethyl]-3H-imidazole hydrochloride", "pubchem": "68601", "smiles": "CC1=C(C(=CC=C1)C(C)C2=CN=CN2)C.Cl", "inchikey": "VPNGEIHDPSLNMU-UHFFFAOYSA-N", "seeAlso": "compound:68601", "inScheme": "conceptscheme:chemische_stof", "notation": "medtmdneHCl", "prefLabel": "medetomidine hydrochloride" }, { "id": "concept:VPNYRYCIDCJBOM-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "53808-86-9", "596-51-0" ], "formula": "C19H28BrNO3", "inchi": "InChI=1S/C19H28NO3.BrH/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;1H/q+1;/p-1", "iupacName": "(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide", "pubchem": "11693", "smiles": "C[N+]1(CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O)C.[Br-]", "inchikey": "VPNYRYCIDCJBOM-UHFFFAOYSA-M", "seeAlso": "compound:11693", "altLabel": "pyrolaat", "inScheme": "conceptscheme:chemische_stof", "notation": [ "Brprlt", "pyrlt" ], "prefLabel": "broompyrolaat" }, { "id": "concept:VPOMSPZBQMDLTM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "591-35-5", "formula": "C6H4Cl2O", "inchi": "InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H", "iupacName": "3,5-Dichlorophenol", "pubchem": "11571", "smiles": "C1=C(C=C(C=C1Cl)Cl)O", "inchikey": "VPOMSPZBQMDLTM-UHFFFAOYSA-N", "seeAlso": "compound:11571", "inScheme": "conceptscheme:chemische_stof", "notation": "35DClFol", "prefLabel": "3,5-dichloorfenol" }, { "id": "concept:VPWNQTHUCYMVMZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "80-09-1", "98388-00-2" ], "formula": "C12H10O4S", "inchi": "InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H", "iupacName": "4-(4-hydroxyphenyl)sulfonylphenol", "pubchem": "6626", "smiles": "C1=CC(=CC=C1O)S(=O)(=O)C2=CC=C(C=C2)O", "inchikey": "VPWNQTHUCYMVMZ-UHFFFAOYSA-N", "seeAlso": "compound:6626", "inScheme": "conceptscheme:chemische_stof", "notation": "44sulfnDFol", "prefLabel": "4,4'-sulfonyldifenol" }, { "id": "concept:VPZIYMMSJFWLSP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "68011-66-5", "formula": "C15H12N2O2", "inchi": "InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19)", "iupacName": "8-hydroxybenzo[b][1]benzazepine-11-carboxamide", "pubchem": "129274", "smiles": "C1=CC=C2C(=C1)C=CC3=C(N2C(=O)N)C=CC(=C3)O", "inchikey": "VPZIYMMSJFWLSP-UHFFFAOYSA-N", "seeAlso": "compound:129274", "inScheme": "conceptscheme:chemische_stof", "notation": "2HOxcbmzpne", "prefLabel": "2-hydroxy carbamazepine" }, { "id": "concept:VQGHOUODWALEFC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1008-89-5", "94928-86-6" ], "formula": "C11H9N", "inchi": "InChI=1S/C11H9N/c1-2-6-10(7-3-1)11-8-4-5-9-12-11/h1-9H", "iupacName": "2-PHENYLPYRIDINE", "pubchem": "13887", "smiles": "C1=CC=C(C=C1)C2=CC=CC=N2", "inchikey": "VQGHOUODWALEFC-UHFFFAOYSA-N", "seeAlso": "compound:13887", "inScheme": "conceptscheme:chemische_stof", "notation": "2Fyprdne", "prefLabel": "2-fenylpyridine" }, { "id": "concept:VQMWBBYLQSCNPO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "22541-16-8", "7440-12-2" ], "formula": "Pm", "inchi": "InChI=1S/Pm", "iupacName": "PROMETHIUM", "pubchem": "23944", "smiles": "[Pm]", "inchikey": "VQMWBBYLQSCNPO-UHFFFAOYSA-N", "seeAlso": "compound:23944", "inScheme": "conceptscheme:chemische_stof", "notation": "Pm", "prefLabel": "promethium" }, { "id": "concept:VQTVFIMEENGCJA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2820-37-3", "formula": "C5H8N2", "inchi": "InChI=1S/C5H8N2/c1-4-3-6-7-5(4)2/h3H,1-2H3,(H,6,7)", "iupacName": "3,4-dimethyl-2H-pyrazole", "pubchem": "137735", "smiles": "CC1=C(NN=C1)C", "inchikey": "VQTVFIMEENGCJA-UHFFFAOYSA-N", "seeAlso": "compound:137735", "inScheme": "conceptscheme:chemische_stof", "notation": "34DC1yprzl", "prefLabel": "3,4-dimethylpyrazol" }, { "id": "concept:VRBKIVRKKCLPHA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "83366-66-9", "formula": "C25H32ClN5O2", "inchi": "InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3", "iupacName": "2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-[2-(phenoxy)ethyl]-1,2,4-triazol-3-one", "pubchem": "4449", "smiles": "CCC1=NN(C(=O)N1CCOC2=CC=CC=C2)CCCN3CCN(CC3)C4=CC(=CC=C4)Cl", "inchikey": "VRBKIVRKKCLPHA-UHFFFAOYSA-N", "seeAlso": "compound:4449", "inScheme": "conceptscheme:chemische_stof", "notation": "nefzdne", "prefLabel": "nefazodone" }, { "id": "concept:VREFGVBLTWBCJP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "28981-97-7", "formula": "C17H13ClN4", "inchi": "InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3", "iupacName": "8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine", "pubchem": "2118", "smiles": "CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4", "inchikey": "VREFGVBLTWBCJP-UHFFFAOYSA-N", "seeAlso": "compound:2118", "inScheme": "conceptscheme:chemische_stof", "notation": "alpzlm", "prefLabel": "alprazolam" }, { "id": "concept:VRXISYRYNOUKHO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2395-00-8", "formula": "C8H2F15KO2", "inchi": "InChI=1S/C8HF15O2.K.H/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23;;/h(H,24,25);;/q;+1;-1", "iupacName": "potassium; hydride; 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid", "pubchem": "3083763", "smiles": "[H-].C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O.[K+]", "inchikey": "VRXISYRYNOUKHO-UHFFFAOYSA-N", "seeAlso": "compound:3083763", "inScheme": "conceptscheme:chemische_stof", "notation": "PFOA_K", "prefLabel": "perfluoroctaanzuur, kaliumzout" }, { "id": "concept:VSCUCHUDCLERMY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "19316-73-5", "2679-87-0" ], "formula": "C6H14O", "inchi": "InChI=1S/C6H14O/c1-4-6(3)7-5-2/h6H,4-5H2,1-3H3", "iupacName": "2-ETHOXYBUTANE", "pubchem": "17586", "smiles": "CCC(C)OCC", "inchikey": "VSCUCHUDCLERMY-UHFFFAOYSA-N", "seeAlso": "compound:17586", "inScheme": "conceptscheme:chemische_stof", "notation": "2C2oxC4a", "prefLabel": "2-ethoxybutaan" }, { "id": "concept:VSCWAEJMTAWNJL-UHFFFAOYSA-K", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "101707-17-9", "11097-68-0", "114442-10-3", "125690-94-0", "1327-41-9", "135864-70-9", "143230-54-0", "144388-28-3", "162535-15-1", "167140-05-8", "195436-38-5", "245064-40-8", "32056-15-8", "37226-46-3", "39380-80-8", "41630-01-7", "56803-01-1", "56831-66-4", "64441-77-6", "7446-70-0", "79586-02-0", "8012-66-6", "84861-98-3" ], "formula": "AlCl3", "inchi": "InChI=1S/Al.3ClH/h;3*1H/q+3;;;/p-3", "iupacName": "['trichloroalumane', 'Aluminum trichloride']", "pubchem": "24012", "smiles": "[Al](Cl)(Cl)Cl", "inchikey": "VSCWAEJMTAWNJL-UHFFFAOYSA-K", "seeAlso": "compound:24012", "inScheme": "conceptscheme:chemische_stof", "notation": "AlHOxCl", "prefLabel": "aluminiumhydroxychloride" }, { "id": "concept:VSHTWPWTCXQLQN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1126-78-9", "formula": "C10H15N", "inchi": "InChI=1S/C10H15N/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3", "iupacName": "N-Butylaniline", "pubchem": "14310", "smiles": "CCCCNC1=CC=CC=C1", "inchikey": "VSHTWPWTCXQLQN-UHFFFAOYSA-N", "seeAlso": "compound:14310", "altLabel": "N-butylaniline", "inScheme": "conceptscheme:chemische_stof", "notation": "NC4yAn", "prefLabel": "n-butylaniline" }, { "id": "concept:VSVAQRUUFVBBFS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "104653-34-1", "formula": "C31H23BrO2S", "inchi": "InChI=1S/C31H23BrO2S/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,34H,17-18H2", "iupacName": "3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one", "pubchem": "91771", "smiles": "C1C(CC2=CC=CC=C2C1C3=C(SC4=CC=CC=C4C3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br", "inchikey": "VSVAQRUUFVBBFS-UHFFFAOYSA-N", "seeAlso": "compound:91771", "inScheme": "conceptscheme:chemische_stof", "notation": "Dftiln", "prefLabel": "difethialon" }, { "id": "concept:VSZGPKBBMSAYNT-RRFJBIMHSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "196618-13-0", "formula": "C16H28N2O4", "inchi": "InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1", "iupacName": "ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate", "pubchem": "65028", "smiles": "CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC", "inchikey": "VSZGPKBBMSAYNT-RRFJBIMHSA-N", "seeAlso": "compound:65028", "inScheme": "conceptscheme:chemische_stof", "notation": "ostmvr", "prefLabel": "oseltamivir" }, { "id": "concept:VTHJTEIRLNZDEV-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12195-86-7", "1309-42-8", "1317-43-7", "13760-51-5" ], "formula": "H2MgO2", "inchi": "InChI=1S/Mg.2H2O/h;2*1H2/q+2;;/p-2", "iupacName": "Magnesium dihydroxide", "pubchem": "14791", "smiles": "[OH-].[OH-].[Mg+2]", "inchikey": "VTHJTEIRLNZDEV-UHFFFAOYSA-L", "seeAlso": "compound:14791", "inScheme": "conceptscheme:chemische_stof", "notation": "MgOH2", "prefLabel": "magnesiumhydroxide" }, { "id": "concept:VTHRQKSLPFJQHN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3386-87-6", "formula": "C8H12N2O2", "inchi": "InChI=1S/C8H12N2O2/c9-3-1-5-11-7-8-12-6-2-4-10/h1-2,5-8H2", "iupacName": "3-[2-(2-cyanoethoxy)ethoxy]propanenitrile", "pubchem": "76921", "smiles": "C(COCCOCCC#N)C#N", "inchikey": "VTHRQKSLPFJQHN-UHFFFAOYSA-N", "seeAlso": "compound:76921", "inScheme": "conceptscheme:chemische_stof", "notation": "33C2yeDoxDpp", "prefLabel": "3,3'-(ethyleendioxy)dipropiononitril" }, { "id": "concept:VTLYFUHAOXGGBS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "20074-52-6", "formula": "Fe+3", "inchi": "InChI=1S/Fe/q+3", "iupacName": "iron(+3) cation", "pubchem": "29936", "smiles": "[Fe+3]", "inchikey": "VTLYFUHAOXGGBS-UHFFFAOYSA-N", "seeAlso": "compound:29936", "inScheme": "conceptscheme:chemische_stof", "notation": "FeIII", "prefLabel": "ijzer (driewaardig)" }, { "id": "concept:VTNQPKFIQCLBDU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "123113-74-6", "34256-82-1" ], "formula": "C14H20ClNO2", "inchi": "InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3", "iupacName": "2-Chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide", "pubchem": "1988", "smiles": "CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C", "inchikey": "VTNQPKFIQCLBDU-UHFFFAOYSA-N", "seeAlso": "compound:1988", "closeMatch": [ "wise:CAS_34256-82-1", "concept:VTNQPKFIQCLBDU-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_34256-82-1", "concept:VTNQPKFIQCLBDU-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_34256-82-1", "concept:VTNQPKFIQCLBDU-UHFFFAOYSA-N" ], "notation": "actCl", "prefLabel": "acetochloor", "semanticRelation": [ "wise:CAS_34256-82-1", "concept:VTNQPKFIQCLBDU-UHFFFAOYSA-N" ] }, { "id": "concept:VTQWKUZUPOTXEH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13181-17-4", "formula": "C13H7Br2N3O6", "inchi": "InChI=1S/C13H7Br2N3O6/c14-9-3-7(4-10(15)13(9)19)6-16-24-12-2-1-8(17(20)21)5-11(12)18(22)23/h1-6,16H", "iupacName": "2,6-dibromo-4-[[(2,4-dinitrophenoxy)amino]methylidene]cyclohexa-2,5-dien-1-one", "pubchem": "5360414", "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])ONC=C2C=C(C(=O)C(=C2)Br)Br", "inchikey": "VTQWKUZUPOTXEH-UHFFFAOYSA-N", "seeAlso": "compound:5360414", "inScheme": "conceptscheme:chemische_stof", "notation": "Brfnxm", "prefLabel": "broomfenoxim" }, { "id": "concept:VTRWMTJQBQJKQH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "88678-67-5", "formula": "C18H22N2O2S", "inchi": "InChI=1S/C18H22N2O2S/c1-18(2,3)13-8-6-9-14(12-13)22-17(23)20(4)15-10-7-11-16(19-15)21-5/h6-12H,1-5H3", "iupacName": "O-(3-tert-butylphenyl) [(6-methoxypyridin-2-yl)-methylamino]methanethioate", "pubchem": "93486", "smiles": "CC(C)(C)C1=CC(=CC=C1)OC(=S)N(C)C2=NC(=CC=C2)OC", "inchikey": "VTRWMTJQBQJKQH-UHFFFAOYSA-N", "seeAlso": "compound:93486", "inScheme": "conceptscheme:chemische_stof", "notation": "pyrbtcb", "prefLabel": "pyributicarb" }, { "id": "concept:VTYYLEPIZMXCLO-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "114453-69-9", "1317-65-3", "13397-26-7", "137803-94-2", "146358-95-4", "166516-01-4", "172307-27-6", "180616-31-3", "251358-28-8", "39454-55-2", "471-34-1", "60083-79-6", "63660-97-9", "71060-88-3", "72608-12-9" ], "formula": "CCaO3", "inchi": "InChI=1S/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2", "iupacName": "Calcium carbonate", "pubchem": "10112", "smiles": "C(=O)([O-])[O-].[Ca+2]", "inchikey": "VTYYLEPIZMXCLO-UHFFFAOYSA-L", "seeAlso": "compound:10112", "altLabel": "calciumcarbonaat", "inScheme": "conceptscheme:chemische_stof", "notation": [ "CaCO3", "calct" ], "prefLabel": "calciet" }, { "id": "concept:VUBDMGXNLNDGIY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "12057-74-8", "formula": "Mg3P2", "inchi": "InChI=1S/3Mg.2P/q3*+2;2*-3", "iupacName": "trimagnesium phosphorus(-3) anion", "pubchem": "61546", "smiles": "[Mg+2].[Mg+2].[Mg+2].[P-3].[P-3]", "inchikey": "VUBDMGXNLNDGIY-UHFFFAOYSA-N", "seeAlso": "compound:61546", "inScheme": "conceptscheme:chemische_stof", "notation": "MgP", "prefLabel": "magnesiumfosfide" }, { "id": "concept:VUMCUSHVMYIRMB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "27322-34-5", "717-74-8" ], "formula": "C15H24", "inchi": "InChI=1S/C15H24/c1-10(2)13-7-14(11(3)4)9-15(8-13)12(5)6/h7-12H,1-6H3", "iupacName": "1,3,5-tri(propan-2-yl)benzene", "pubchem": "12860", "smiles": "CC(C)C1=CC(=CC(=C1)C(C)C)C(C)C", "inchikey": "VUMCUSHVMYIRMB-UHFFFAOYSA-N", "seeAlso": "compound:12860", "inScheme": "conceptscheme:chemische_stof", "notation": "135TiC3yBen", "prefLabel": "1,3,5-triisopropylbenzeen" }, { "id": "concept:VUNCWTMEJYMOOR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "77-47-4", "formula": "C5Cl6", "inchi": "InChI=1S/C5Cl6/c6-1-2(7)4(9)5(10,11)3(1)8", "iupacName": "1,2,3,4,5,5-hexachlorocyclopenta-1,3-diene", "pubchem": "6478", "smiles": "C1(=C(C(C(=C1Cl)Cl)(Cl)Cl)Cl)Cl", "inchikey": "VUNCWTMEJYMOOR-UHFFFAOYSA-N", "seeAlso": "compound:6478", "altLabel": [ "hexachloorcyclopentadieen (HCCPD)", "hexachloorcyclopentadieen (hccpd)" ], "closeMatch": [ "wise:CAS_77-47-4", "concept:VUNCWTMEJYMOOR-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_77-47-4", "concept:VUNCWTMEJYMOOR-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_77-47-4", "concept:VUNCWTMEJYMOOR-UHFFFAOYSA-N" ], "notation": "HCCPD", "prefLabel": "hexachloorcyclopentadieen", "semanticRelation": [ "wise:CAS_77-47-4", "concept:VUNCWTMEJYMOOR-UHFFFAOYSA-N" ] }, { "id": "concept:VUTHWSUXEOILTN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14086-35-2", "formula": "C10H15O6PS", "inchi": "InChI=1S/C10H15O6PS/c1-8-7-9(16-17(11,14-2)15-3)5-6-10(8)18(4,12)13/h5-7H,1-4H3", "iupacName": "dimethyl (3-methyl-4-methylsulfonylphenyl) phosphate", "pubchem": "26449", "smiles": "CC1=C(C=CC(=C1)OP(=O)(OC)OC)S(=O)(=O)C", "inchikey": "VUTHWSUXEOILTN-UHFFFAOYSA-N", "seeAlso": "compound:26449", "inScheme": "conceptscheme:chemische_stof", "notation": "fentoOosfn", "prefLabel": "fenthion-oxon-sulfon" }, { "id": "concept:VUVGYHUDAICLFK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12060-19-4", "20816-12-0", "7446-13-1" ], "formula": "O4Os", "inchi": "InChI=1S/4O.Os", "iupacName": "tetraoxoosmium", "pubchem": "30318", "smiles": "O=[Os](=O)(=O)=O", "inchikey": "VUVGYHUDAICLFK-UHFFFAOYSA-N", "seeAlso": "compound:30318", "inScheme": "conceptscheme:chemische_stof", "notation": "OsT4O", "prefLabel": "osmium tetraoxide" }, { "id": "concept:VVAKEQGKZNKUSU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1300-73-8", "87-59-2" ], "formula": "C8H11N", "inchi": "InChI=1S/C8H11N/c1-6-4-3-5-8(9)7(6)2/h3-5H,9H2,1-2H3", "iupacName": "2,3-Dimethylaniline", "pubchem": "6893", "smiles": "CC1=C(C(=CC=C1)N)C", "inchikey": "VVAKEQGKZNKUSU-UHFFFAOYSA-N", "seeAlso": "compound:6893", "inScheme": "conceptscheme:chemische_stof", "notation": "23xyldne", "prefLabel": "2,3-xylidine" }, { "id": "concept:VVAQOYUUECXZAZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14488-53-0", "formula": "C8H18Sn", "inchi": "InChI=1S/2C4H9.Sn/c2*1-3-4-2;/h2*1,3-4H2,2H3;/q2*-1;+2", "iupacName": "butane; tin(+2) cation", "pubchem": "26713", "smiles": "CCC[CH2-].CCC[CH2-].[Sn+2]", "inchikey": "VVAQOYUUECXZAZ-UHFFFAOYSA-N", "seeAlso": "compound:26713", "inScheme": "conceptscheme:chemische_stof", "notation": "DC4ySn", "prefLabel": "dibutyltin (kation)" }, { "id": "concept:VVBLNCFGVYUYGU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "90-94-8", "formula": "C17H20N2O", "inchi": "InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3", "iupacName": "bis(4-dimethylaminophenyl)methanone", "pubchem": "7031", "smiles": "CN(C)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(C)C", "inchikey": "VVBLNCFGVYUYGU-UHFFFAOYSA-N", "seeAlso": "compound:7031", "inScheme": "conceptscheme:chemische_stof", "notation": "T4C1aDAobzfn", "prefLabel": "tetramethyldiaminobenzofenon" }, { "id": "concept:VVJKKWFAADXIJK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "107-11-9", "30551-89-4", "71550-12-4" ], "formula": "C3H7N", "inchi": "InChI=1S/C3H7N/c1-2-3-4/h2H,1,3-4H2", "iupacName": "prop-2-en-1-amine", "pubchem": "7853", "smiles": "C=CCN", "inchikey": "VVJKKWFAADXIJK-UHFFFAOYSA-N", "seeAlso": "compound:7853", "inScheme": "conceptscheme:chemische_stof", "notation": "3Ao1C3e", "prefLabel": "3-amino-1-propeen" }, { "id": "concept:VVQNEPGJFQJSBK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "162221-54-7", "220713-32-6", "80-62-6", "9065-11-6" ], "formula": "C5H8O2", "inchi": "InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3", "iupacName": "methyl 2-methylprop-2-enoate", "pubchem": "6658", "smiles": "CC(=C)C(=O)OC", "inchikey": "VVQNEPGJFQJSBK-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2", "seeAlso": "compound:6658", "inScheme": "conceptscheme:chemische_stof", "notation": "C1ymtclt", "prefLabel": "methylmethacrylaat" }, { "id": "concept:VWAMTBXLZPEDQO-FWEXOAGLSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "145435-72-9", "formula": "C40H76N2O12", "inchi": "InChI=1S/C40H76N2O12/c1-15-17-42-21-22(3)33(44)40(11,48)29(16-2)52-36(46)26(7)32(53-30-20-39(10,49-14)34(45)27(8)51-30)25(6)35(38(9,47)19-23(42)4)54-37-31(43)28(41(12)13)18-24(5)50-37/h22-35,37,43-45,47-48H,15-21H2,1-14H3/t22-,23+,24+,25?,26+,27-,28-,29+,30-,31+,32-,33+,34-,35+,37-,38+,39+,40+/m0/s1", "iupacName": "(2R,3S,4R,5S,8R,10R,11R,13S,14R)-11-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one", "pubchem": "23725090", "smiles": "CCCN1CC(C(C(C(OC(=O)C(C(C(C(C(CC1C)(C)O)OC2C(C(CC(O2)C)N(C)C)O)C)OC3CC(C(C(O3)C)O)(C)OC)C)CC)(C)O)O)C", "inchikey": "VWAMTBXLZPEDQO-FWEXOAGLSA-N", "seeAlso": "compound:23725090", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "gamithromycine" }, { "id": "concept:VWGNFIQXBYRDCH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "122-95-2", "formula": "C10H14O2", "inchi": "InChI=1S/C10H14O2/c1-3-11-9-5-7-10(8-6-9)12-4-2/h5-8H,3-4H2,1-2H3", "iupacName": "1,4-Diethoxybenzene", "pubchem": "67150", "smiles": "CCOC1=CC=C(C=C1)OCC", "inchikey": "VWGNFIQXBYRDCH-UHFFFAOYSA-N", "seeAlso": "compound:67150", "inScheme": "conceptscheme:chemische_stof", "notation": "14DC2oxBen", "prefLabel": "1,4-diethoxybenzeen" }, { "id": "concept:VWGNQYSIWFHEQU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "26880-48-8", "27304-13-8" ], "formula": "C10H4Cl8O", "inchi": "InChI=1S/C10H4Cl8O/c11-3-1-2(6-9(3,16)19-6)8(15)5(13)4(12)7(1,14)10(8,17)18/h1-3,6H", "iupacName": "1,5,6,8,9,10,11,11-octachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene", "pubchem": "33772", "smiles": "C12C(C(C3(C1O3)Cl)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "VWGNQYSIWFHEQU-UHFFFAOYSA-N", "seeAlso": "compound:33772", "altLabel": "oxychlordaan", "inScheme": "conceptscheme:chemische_stof", "notation": "OxCldn", "prefLabel": "oxychloordaan" }, { "id": "concept:VWQVUPCCIRVNHF-BJUDXGSMSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13982-36-0", "formula": "Y", "inchi": "InChI=1S/Y/i1-1", "iupacName": "yttrium-88", "pubchem": "105173", "smiles": "[Y]", "inchikey": "VWQVUPCCIRVNHF-BJUDXGSMSA-N", "seeAlso": "compound:105173", "inScheme": "conceptscheme:chemische_stof", "notation": "Y88", "prefLabel": "yttrium 88" }, { "id": "concept:VWQVUPCCIRVNHF-NJFSPNSNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14234-24-3", "formula": "Y", "inchi": "InChI=1S/Y/i1+2", "iupacName": "yttrium-91", "pubchem": "104964", "smiles": "[Y]", "inchikey": "VWQVUPCCIRVNHF-NJFSPNSNSA-N", "seeAlso": "compound:104964", "inScheme": "conceptscheme:chemische_stof", "notation": "Y91", "prefLabel": "yttrium 91" }, { "id": "concept:VWQVUPCCIRVNHF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "110123-45-0", "27151-36-6", "7440-65-5" ], "formula": "Y", "inchi": "InChI=1S/Y", "iupacName": "YTTRIUM", "pubchem": "23993", "smiles": "[Y]", "inchikey": "VWQVUPCCIRVNHF-UHFFFAOYSA-N", "seeAlso": "compound:23993", "inScheme": "conceptscheme:chemische_stof", "notation": "Y", "prefLabel": "yttrium" }, { "id": "concept:VWVSBHGCDBMOOT-OKPPOTDYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "382-67-2", "formula": "C22H29FO4", "inchi": "InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15?,16?,18?,19?,20?,21?,22+/m1/s1", "iupacName": "(9R,16R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one", "pubchem": "9793", "smiles": "CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1C(=O)CO)C)O)F)C", "inchikey": "VWVSBHGCDBMOOT-OKPPOTDYSA-N", "seeAlso": "compound:9793", "inScheme": "conceptscheme:chemische_stof", "notation": "desOxmtsn", "prefLabel": "desoximetason" }, { "id": "concept:VXIVSQZSERGHQP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "79-07-2", "formula": "C2H4ClNO", "inchi": "InChI=1S/C2H4ClNO/c3-1-2(4)5/h1H2,(H2,4,5)", "iupacName": "2-Chloroacetamide", "pubchem": "6580", "smiles": "C(C(=O)N)Cl", "inchikey": "VXIVSQZSERGHQP-UHFFFAOYSA-N", "seeAlso": "compound:6580", "inScheme": "conceptscheme:chemische_stof", "notation": "2ClacAd", "prefLabel": "2-chlooraceetamide" }, { "id": "concept:VXLYOURCUVQYLN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "18368-64-4", "formula": "C6H6ClN", "inchi": "InChI=1S/C6H6ClN/c1-5-2-3-6(7)8-4-5/h2-4H,1H3", "iupacName": "2-Chloro-5-methylpyridine", "pubchem": "581393", "smiles": "CC1=CN=C(C=C1)Cl", "inchikey": "VXLYOURCUVQYLN-UHFFFAOYSA-N", "seeAlso": "compound:581393", "inScheme": "conceptscheme:chemische_stof", "notation": "2Cl5C1yprdne", "prefLabel": "2-chloor-5-methyl-pyridine" }, { "id": "concept:VXNZUUAINFGPBY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "106-98-9", "172345-47-0", "1735-75-7", "25038-50-0", "25167-67-3", "33004-02-3", "54366-07-3", "61788-35-0", "9003-28-5" ], "formula": "C4H8", "inchi": "InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3", "iupacName": "But-1-ene", "pubchem": "7844", "smiles": "CCC=C", "inchikey": "VXNZUUAINFGPBY-UHFFFAOYSA-N", "seeAlso": "compound:7844", "altLabel": "1-buteen", "inScheme": "conceptscheme:chemische_stof", "notation": "polC4e", "prefLabel": "polybuteen" }, { "id": "concept:VXPLXMJHHKHSOA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "122-42-9", "formula": "C10H13NO2", "inchi": "InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12)", "iupacName": "propan-2-yl N-phenylcarbamate", "pubchem": "24685", "smiles": "CC(C)OC(=O)NC1=CC=CC=C1", "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N", "seeAlso": "compound:24685", "inScheme": "conceptscheme:chemische_stof", "notation": "profm", "prefLabel": "profam" }, { "id": "concept:VXQBJTKSVGFQOL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "124-17-4", "98100-70-0" ], "formula": "C10H20O4", "inchi": "InChI=1S/C10H20O4/c1-3-4-5-12-6-7-13-8-9-14-10(2)11/h3-9H2,1-2H3", "iupacName": "2-(2-Butoxyethoxy)ethyl acetate", "pubchem": "31288", "smiles": "CCCCOCCOCCOC(=O)C", "inchikey": "VXQBJTKSVGFQOL-UHFFFAOYSA-N", "seeAlso": "compound:31288", "inScheme": "conceptscheme:chemische_stof", "notation": "22C4oxC2ox02", "prefLabel": "2-(2-butoxyethoxy)ethylacetaat" }, { "id": "concept:VXSNJXDZTGFDMB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "33089-74-6", "51550-40-4" ], "formula": "C10H15ClN2", "inchi": "InChI=1S/C10H14N2.ClH/c1-8-4-5-10(9(2)6-8)12-7-11-3;/h4-7H,1-3H3,(H,11,12);1H", "iupacName": "N-(2,4-dimethylphenyl)-N'-methylmethanimidamide hydrochloride", "pubchem": "36325", "smiles": "CC1=CC(=C(C=C1)[NH2+]C=NC)C.[Cl-]", "inchikey": "VXSNJXDZTGFDMB-UHFFFAOYSA-N", "seeAlso": "compound:36325", "altLabel": "n'-(2,4-dimethylfenyl)-n-methylformamidine", "inScheme": "conceptscheme:chemische_stof", "notation": "N24DC1yFyNC1", "prefLabel": "N'-(2,4-dimethylfenyl)-N-methylformamidine" }, { "id": "concept:VYKLRWGPNUVKNC-AATRIKPKSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "38274-01-0", "formula": "C13H20O3", "inchi": "InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+", "iupacName": "(E)-4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-one", "pubchem": "5371267", "smiles": "CC(=O)C=CC12C(CC(CC1(O2)C)O)(C)C", "inchikey": "VYKLRWGPNUVKNC-AATRIKPKSA-N", "seeAlso": "compound:5371267", "inScheme": "conceptscheme:chemische_stof", "notation": "4HOx12DHbjnn", "prefLabel": "4-hydroxy-1,2-dihydro-beta-jonone-1,2-epoxide" }, { "id": "concept:VYNGFCUGSYEOOZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3878-45-3", "formula": "C18H15PS", "inchi": "InChI=1S/C18H15PS/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H", "iupacName": "tri(phenyl)-sulfanylidenephosphorane", "pubchem": "19758", "smiles": "C1=CC=C(C=C1)P(=S)(C2=CC=CC=C2)C3=CC=CC=C3", "inchikey": "VYNGFCUGSYEOOZ-UHFFFAOYSA-N", "seeAlso": "compound:19758", "inScheme": "conceptscheme:chemische_stof", "notation": "TFyffnS", "prefLabel": "trifenylfosfinesulfide" }, { "id": "concept:VYPSYNLAJGMNEJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "105269-70-3", "112945-52-5", "122304-48-7", "122304-49-8", "12414-70-9", "12425-26-2", "1317-48-2", "1317-79-9", "1317-94-8", "14464-46-1", "14808-60-7", "15468-32-3", "15723-40-7", "17679-64-0", "50926-93-7", "67256-35-3", "70594-95-5", "7631-86-9", "87347-84-0", "92283-58-4", "98253-25-9", "99439-28-8" ], "formula": "O2Si", "inchi": "InChI=1S/O2Si/c1-3-2", "iupacName": "Dioxosilane", "pubchem": "24261", "smiles": "O=[Si]=O", "inchikey": "VYPSYNLAJGMNEJ-UHFFFAOYSA-N", "seeAlso": "compound:24261", "altLabel": "silicaat", "inScheme": "conceptscheme:chemische_stof", "notation": "SiO2", "prefLabel": "siliciumdioxide" }, { "id": "concept:VYXSBFYARXAAKO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "989-38-8", "formula": "C28H31ClN2O3", "inchi": "InChI=1S/C28H30N2O3.ClH/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;/h9-16,29H,6-8H2,1-5H3;1H", "iupacName": "ethyl 2-(3-ethylamino-6-ethylimino-2,7-dimethylxanthen-9-yl)benzoate hydrochloride", "pubchem": "13806", "smiles": "CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC.[Cl-]", "inchikey": "VYXSBFYARXAAKO-UHFFFAOYSA-N", "seeAlso": "compound:13806", "altLabel": "c.i. basic red 1", "inScheme": "conceptscheme:chemische_stof", "notation": "cibrd1", "prefLabel": "C.I. Basic Red 1" }, { "id": "concept:VYZAHLCBVHPDDF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "97-00-7", "formula": "C6H3ClN2O4", "inchi": "InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H", "iupacName": "1-chloro-2,4-dinitrobenzene", "pubchem": "6", "smiles": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl", "inchikey": "VYZAHLCBVHPDDF-UHFFFAOYSA-N", "seeAlso": "compound:6", "closeMatch": [ "wise:CAS_97-00-7", "concept:VYZAHLCBVHPDDF-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_97-00-7", "concept:VYZAHLCBVHPDDF-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_97-00-7", "concept:VYZAHLCBVHPDDF-UHFFFAOYSA-N" ], "notation": "1Cl24DNO2Ben", "prefLabel": "1-chloor-2,4-dinitrobenzeen", "semanticRelation": [ "wise:CAS_97-00-7", "concept:VYZAHLCBVHPDDF-UHFFFAOYSA-N" ] }, { "id": "concept:VYZAMTAEIAYCRO-BJUDXGSMSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14392-02-0", "formula": "Cr", "inchi": "InChI=1S/Cr/i1-1", "iupacName": "chromium-51", "pubchem": "104786", "smiles": "[Cr]", "inchikey": "VYZAMTAEIAYCRO-BJUDXGSMSA-N", "seeAlso": "compound:104786", "inScheme": "conceptscheme:chemische_stof", "notation": "Cr51", "prefLabel": "chroom 51" }, { "id": "concept:VYZAMTAEIAYCRO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "188785-87-7", "19498-56-7", "195161-82-1", "7440-47-3" ], "formula": "Cr", "inchi": "InChI=1S/Cr", "iupacName": "Chromium", "pubchem": "23976", "smiles": "[Cr]", "inchikey": "VYZAMTAEIAYCRO-UHFFFAOYSA-N", "comment": [ "VLAR II D5 'chroom en zijn verbindingen uitgedrukt in Cr' en 'chroom en chroomverbindingen, uitgedrukt als chroom (Cr)'", "VLAR II bijl. 4.4.2 'chroom en zijn verbindingen, uitgedrukt in Cr'", "VLAR III (D3, diverse art) 'Cr'" ], "seeAlso": "compound:23976", "altLabel": "chroom (Cr)", "closeMatch": [ "wise:CAS_7440-47-3", "concept:VYZAMTAEIAYCRO-UHFFFAOYSA-N" ], "definition": "chroom en chroomverbindingen, uitgedrukt als chroom (Cr)", "exactMatch": [ "wise:CAS_7440-47-3", "concept:VYZAMTAEIAYCRO-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_7440-47-3", "concept:VYZAMTAEIAYCRO-UHFFFAOYSA-N" ], "notation": "Cr", "note": "chroom en chroomverbindingen, uitgedrukt als chroom (Cr)", "prefLabel": "chroom", "semanticRelation": [ "wise:CAS_7440-47-3", "concept:VYZAMTAEIAYCRO-UHFFFAOYSA-N" ] }, { "id": "concept:VYZCFAPUHSSYCC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "88-53-9", "formula": "C7H8ClNO3S", "inchi": "InChI=1S/C7H8ClNO3S/c1-4-2-6(9)7(3-5(4)8)13(10,11)12/h2-3H,9H2,1H3,(H,10,11,12)", "iupacName": "2-AMINO-5-CHLORO-4-METHYLBENZENESULFONIC ACID", "pubchem": "6936", "smiles": "CC1=CC(=C(C=C1Cl)S(=O)(=O)O)N", "inchikey": "VYZCFAPUHSSYCC-UHFFFAOYSA-N", "seeAlso": "compound:6936", "inScheme": "conceptscheme:chemische_stof", "notation": "2Ao5Cl4C1yBe", "prefLabel": "2-amino-5-chloor-4-methylbenzeensulfonzuur" }, { "id": "concept:VZCCETWTMQHEPK-QNEBEIHSSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "506-26-3", "formula": "C18H30O2", "inchi": "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-", "iupacName": "(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid", "pubchem": "5280933", "smiles": "CCCCCC=CCC=CCC=CCCCCC(=O)O", "inchikey": "VZCCETWTMQHEPK-QNEBEIHSSA-N", "seeAlso": "compound:5280933", "inScheme": "conceptscheme:chemische_stof", "notation": "glnlzr", "prefLabel": "gamma-linoleenzuur" }, { "id": "concept:VZCYOOQTPOCHFL-OWOJBTEDSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "110-16-7", "110-17-8", "623158-97-4", "6915-18-0" ], "formula": "C4H4O4", "inchi": "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+", "iupacName": "But-2-enedioic acid", "pubchem": "444972", "smiles": "C(=CC(=O)O)C(=O)O", "inchikey": "VZCYOOQTPOCHFL-OWOJBTEDSA-N", "seeAlso": "compound:444972", "inScheme": "conceptscheme:chemische_stof", "notation": "malinzr", "prefLabel": "maleïnezuur" }, { "id": "concept:VZGDMQKNWNREIO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "56-23-5", "formula": "CCl4", "inchi": "InChI=1S/CCl4/c2-1(3,4)5", "iupacName": "Tetrachloromethane", "pubchem": "5943", "smiles": "C(Cl)(Cl)(Cl)Cl", "inchikey": "VZGDMQKNWNREIO-UHFFFAOYSA-N", "comment": [ "VLAR II bijl. 4.4.2", "VLAR III (D3)" ], "seeAlso": "compound:5943", "altLabel": [ "tetrachloormethaan (tetra)", "tetrachloormethaan" ], "closeMatch": [ "wise:CAS_56-23-5", "concept:VZGDMQKNWNREIO-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_56-23-5", "concept:VZGDMQKNWNREIO-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_56-23-5", "concept:VZGDMQKNWNREIO-UHFFFAOYSA-N" ], "notation": "T4ClC1a", "prefLabel": "koolstoftetrachloride", "semanticRelation": [ "wise:CAS_56-23-5", "concept:VZGDMQKNWNREIO-UHFFFAOYSA-N" ] }, { "id": "concept:VZRKEAFHFMSHCD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "362607-57-6", "52304-36-6" ], "formula": "C11H21NO3", "inchi": "InChI=1S/C11H21NO3/c1-4-6-8-12(10(3)13)9-7-11(14)15-5-2/h4-9H2,1-3H3", "iupacName": "ethyl 3-(acetyl-butylamino)propanoate", "pubchem": "104150", "smiles": "CCCCN(CCC(=O)OCC)C(=O)C", "inchikey": "VZRKEAFHFMSHCD-UHFFFAOYSA-N", "seeAlso": "compound:104150", "inScheme": "conceptscheme:chemische_stof", "notation": "EBAAP", "prefLabel": "ethylbutylactetylaminopropionaat" }, { "id": "concept:WABPQHHGFIMREM-AKLPVKDBSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14255-04-0", "formula": "Pb", "inchi": "InChI=1S/Pb/i1+3", "iupacName": "lead-210", "pubchem": "6328175", "smiles": "[Pb]", "inchikey": "WABPQHHGFIMREM-AKLPVKDBSA-N", "seeAlso": "compound:6328175", "inScheme": "conceptscheme:chemische_stof", "notation": "Pb210", "prefLabel": "lood 210" }, { "id": "concept:WABPQHHGFIMREM-BKFZFHPZSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "15092-94-1", "18879-28-2" ], "formula": "Pb", "inchi": "InChI=1S/Pb/i1+5", "iupacName": "lead-212", "pubchem": "6335491", "smiles": "[Pb]", "inchikey": "WABPQHHGFIMREM-BKFZFHPZSA-N", "seeAlso": "compound:6335491", "inScheme": "conceptscheme:chemische_stof", "notation": "Pb212", "prefLabel": "lood 212" }, { "id": "concept:WABPQHHGFIMREM-RKEGKUSMSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15067-28-4", "formula": "Pb", "inchi": "InChI=1S/Pb/i1+7", "iupacName": "lead-214", "pubchem": "6328551", "smiles": "[Pb]", "inchikey": "WABPQHHGFIMREM-RKEGKUSMSA-N", "seeAlso": "compound:6328551", "inScheme": "conceptscheme:chemische_stof", "notation": "Pb214", "prefLabel": "lood 214" }, { "id": "concept:WABPQHHGFIMREM-RNFDNDRNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15816-77-0", "formula": "Pb", "inchi": "InChI=1S/Pb/i1+4", "iupacName": "lead-211", "pubchem": "6337094", "smiles": "[Pb]", "inchikey": "WABPQHHGFIMREM-RNFDNDRNSA-N", "seeAlso": "compound:6337094", "inScheme": "conceptscheme:chemische_stof", "notation": "Pb211", "prefLabel": "lood 211" }, { "id": "concept:WABPQHHGFIMREM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "14701-27-0", "15158-12-0", "54076-28-7", "724427-66-1", "7439-92-1" ], "formula": "Pb", "inchi": "InChI=1S/Pb", "iupacName": "Lead", "pubchem": "5352425", "smiles": "[Pb]", "inchikey": "WABPQHHGFIMREM-UHFFFAOYSA-N", "comment": [ "VLAR II (D2), diverse artikels 'lood'", "VLAR II (D5) 'lood en zijn verbindingen, uitgedrukt in/als Pb' 'lood en loodverbindingen, uitgedrukt als lood (Pb)'", "VLAR II bijl. 4.4.2 'lood en zijn verbindingen, uitgedrukt in Pb'", "VLAR III (D3) 'lood en loodverbindingen, uitgedrukt als lood (Pb)'", "VLAR III (D3) 'lood-verbindingen, uitgedrukt als Pb'", "VLAR III (D3, diverse art) 'Pb'", "VLAR III (D3, diverse art) 'lood en zijn verbindingen, uitgedrukt in Pb'", "VLAR bijl. 2.5.2. 'lood'" ], "seeAlso": "compound:5352425", "altLabel": "lood (Pb)", "closeMatch": [ "wise:CAS_7439-92-1", "concept:WABPQHHGFIMREM-UHFFFAOYSA-N" ], "definition": "lood en loodverbindingen, uitgedrukt als lood (Pb)", "exactMatch": [ "wise:CAS_7439-92-1", "concept:WABPQHHGFIMREM-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_7439-92-1", "concept:WABPQHHGFIMREM-UHFFFAOYSA-N" ], "notation": "Pb", "note": "lood en loodverbindingen, uitgedrukt als lood (Pb)", "prefLabel": "lood", "semanticRelation": [ "wise:CAS_7439-92-1", "concept:WABPQHHGFIMREM-UHFFFAOYSA-N" ] }, { "id": "concept:WAKCWJNDXBPEBP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "5129-60-2", "formula": "C17H34O2", "inchi": "InChI=1S/C17H34O2/c1-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19-3/h16H,4-15H2,1-3H3", "iupacName": "Methyl 14-methylpentadecanoate", "pubchem": "21205", "smiles": "CC(C)CCCCCCCCCCCCC(=O)OC", "inchikey": "WAKCWJNDXBPEBP-UHFFFAOYSA-N", "seeAlso": "compound:21205", "inScheme": "conceptscheme:chemische_stof", "notation": "C1y14C1yC15a", "prefLabel": "methyl 14-methylpentadecanoaat" }, { "id": "concept:WAPNOHKVXSQRPX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "13323-81-4", "1517-69-7", "98-85-1" ], "formula": "C8H10O", "inchi": "InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3", "iupacName": "1-Phenylethanol", "pubchem": "7409", "smiles": "CC(C1=CC=CC=C1)O", "inchikey": "WAPNOHKVXSQRPX-UHFFFAOYSA-N", "seeAlso": "compound:7409", "altLabel": "(r)-1-fenylethanol", "inScheme": "conceptscheme:chemische_stof", "notation": "R1FyC2ol", "prefLabel": "(R)-1-fenylethanol" }, { "id": "concept:WARIWGPBHKPYON-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2941-55-1", "formula": "C7H15NOS", "inchi": "InChI=1S/C7H15NOS/c1-4-8(5-2)7(9)10-6-3/h4-6H2,1-3H3", "iupacName": "S-ethyl diethylaminomethanethioate", "pubchem": "18055", "smiles": "CCN(CC)C(=O)SCC", "inchikey": "WARIWGPBHKPYON-UHFFFAOYSA-N", "seeAlso": "compound:18055", "inScheme": "conceptscheme:chemische_stof", "notation": "etolt", "prefLabel": "ethiolaat" }, { "id": "concept:WATWJIUSRGPENY-AKLPVKDBSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14234-35-6", "formula": "Sb", "inchi": "InChI=1S/Sb/i1+3", "iupacName": "antimony-125", "pubchem": "6335317", "smiles": "[Sb]", "inchikey": "WATWJIUSRGPENY-AKLPVKDBSA-N", "seeAlso": "compound:6335317", "inScheme": "conceptscheme:chemische_stof", "notation": "Sb125", "prefLabel": "antimoon 125" }, { "id": "concept:WATWJIUSRGPENY-BKFZFHPZSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13968-50-8", "formula": "Sb", "inchi": "InChI=1S/Sb/i1+5", "iupacName": "antimony-127", "pubchem": "6335314", "smiles": "[Sb]", "inchikey": "WATWJIUSRGPENY-BKFZFHPZSA-N", "seeAlso": "compound:6335314", "inScheme": "conceptscheme:chemische_stof", "notation": "Sb127", "prefLabel": "antimoon 127" }, { "id": "concept:WATWJIUSRGPENY-IGMARMGPSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14374-79-9", "formula": "Sb", "inchi": "InChI=1S/Sb/i1+0", "iupacName": "antimony-122", "pubchem": "6335836", "smiles": "[Sb]", "inchikey": "WATWJIUSRGPENY-IGMARMGPSA-N", "seeAlso": "compound:6335836", "inScheme": "conceptscheme:chemische_stof", "notation": "Sb122", "prefLabel": "antimoon 122" }, { "id": "concept:WATWJIUSRGPENY-NJFSPNSNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14683-10-4", "formula": "Sb", "inchi": "InChI=1S/Sb/i1+2", "iupacName": "antimony-124", "pubchem": "6335510", "smiles": "[Sb]", "inchikey": "WATWJIUSRGPENY-NJFSPNSNSA-N", "seeAlso": "compound:6335510", "inScheme": "conceptscheme:chemische_stof", "notation": "Sb124", "prefLabel": "antimoon 124" }, { "id": "concept:WBEJYOJJBDISQU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "105567-86-0", "67708-83-2", "96-12-8" ], "formula": "C3H5Br2Cl", "inchi": "InChI=1S/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2", "iupacName": "1,2-Dibromo-3-chloropropane", "pubchem": "7280", "smiles": "C(C(CBr)Br)Cl", "inchikey": "WBEJYOJJBDISQU-UHFFFAOYSA-N", "seeAlso": "compound:7280", "closeMatch": [ "wise:CAS_96-12-8", "concept:WBEJYOJJBDISQU-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_96-12-8", "concept:WBEJYOJJBDISQU-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_96-12-8", "concept:WBEJYOJJBDISQU-UHFFFAOYSA-N" ], "notation": "12DBr3ClC3a", "prefLabel": "1,2-dibroom-3-chloorpropaan", "semanticRelation": [ "wise:CAS_96-12-8", "concept:WBEJYOJJBDISQU-UHFFFAOYSA-N" ] }, { "id": "concept:WBHQEUPUMONIKF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "35065-29-3", "formula": "C12H3Cl7", "inchi": "InChI=1S/C12H3Cl7/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3H", "iupacName": "1,2,3,4-tetrachloro-5-(2,4,5-trichlorophenyl)benzene", "pubchem": "37036", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl", "inchikey": "WBHQEUPUMONIKF-UHFFFAOYSA-N", "seeAlso": "compound:37036", "altLabel": [ "2,2',3,4,4',5,5'-heptachloorbifenyl (pcb180)", "2,2',3,4,4',5,5'-heptachloorbifenyl", "PCB-180", "pcb-180" ], "closeMatch": [ "wise:CAS_35065-29-3", "concept:WBHQEUPUMONIKF-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_35065-29-3", "concept:WBHQEUPUMONIKF-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_35065-29-3", "concept:WBHQEUPUMONIKF-UHFFFAOYSA-N" ], "notation": "PCB180", "prefLabel": "pcb 180", "semanticRelation": [ "wise:CAS_35065-29-3", "concept:WBHQEUPUMONIKF-UHFFFAOYSA-N" ] }, { "id": "concept:WBNQDOYYEUMPFS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "55-18-5", "formula": "C4H10N2O", "inchi": "InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3", "iupacName": "N,N-diethylnitrous amide", "pubchem": "5921", "smiles": "CCN(CC)N=O", "inchikey": "WBNQDOYYEUMPFS-UHFFFAOYSA-N", "seeAlso": "compound:5921", "inScheme": "conceptscheme:chemische_stof", "notation": "DC2yNOAe", "prefLabel": "diethylnitrosamine" }, { "id": "concept:WBPYTXDJUQJLPQ-VMXQISHHSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1401-69-0", "formula": "C46H77NO17", "inchi": "InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1", "iupacName": "2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-dimethylamino-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde", "pubchem": "5280440", "smiles": "CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC", "inchikey": "WBPYTXDJUQJLPQ-VMXQISHHSA-N", "seeAlso": "compound:5280440", "inScheme": "conceptscheme:chemische_stof", "notation": "tylsne", "prefLabel": "tylosine" }, { "id": "concept:WBTMFEPLVQOWFI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "41464-42-0", "formula": "C12H6Cl4", "inchi": "InChI=1S/C12H6Cl4/c13-8-1-2-12(16)11(6-8)7-3-9(14)5-10(15)4-7/h1-6H", "iupacName": "1,3-dichloro-5-(2,5-dichlorophenyl)benzene", "pubchem": "38878", "smiles": "C1=CC(=C(C=C1Cl)C2=CC(=CC(=C2)Cl)Cl)Cl", "inchikey": "WBTMFEPLVQOWFI-UHFFFAOYSA-N", "seeAlso": "compound:38878", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB72", "prefLabel": "2,3',5,5'-tetrachloorbifenyl" }, { "id": "concept:WCIBKXHMIXUQHK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "52663-67-9", "formula": "C12H3Cl7", "inchi": "InChI=1S/C12H3Cl7/c13-4-1-5(10(17)6(14)2-4)9-11(18)7(15)3-8(16)12(9)19/h1-3H", "iupacName": "1,2,4,5-tetrachloro-3-(2,3,5-trichlorophenyl)benzene", "pubchem": "40474", "smiles": "C1=C(C=C(C(=C1C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "WCIBKXHMIXUQHK-UHFFFAOYSA-N", "seeAlso": "compound:40474", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB178", "prefLabel": "2,2',3,3',5,5',6-heptachloorbifenyl" }, { "id": "concept:WCIMWHNSWLLELS-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1225-20-3", "15845-98-4", "2276-90-6" ], "formula": "C11H8I3N2NaO4", "inchi": "InChI=1S/C11H9I3N2O4.Na/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20;/h1-2H3,(H,15,18)(H,16,17)(H,19,20);/q;+1/p-1", "iupacName": "sodium 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoate", "pubchem": "14663", "smiles": "CC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)C(=O)NC)I.[Na+]", "inchikey": "WCIMWHNSWLLELS-UHFFFAOYSA-M", "seeAlso": "compound:14663", "inScheme": "conceptscheme:chemische_stof", "notation": "jotlmnzr", "prefLabel": "jotalaminezuur" }, { "id": "concept:WCLNVRQZUKYVAI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "35822-46-9", "formula": "C12HCl7O2", "inchi": "InChI=1S/C12HCl7O2/c13-2-1-3-10(7(17)4(2)14)21-12-9(19)6(16)5(15)8(18)11(12)20-3/h1H", "iupacName": "1,2,3,4,6,7,8-heptachlorooxanthrene", "pubchem": "37270", "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "inchikey": "WCLNVRQZUKYVAI-UHFFFAOYSA-N", "comment": [ "VLAR II+ bijlagen", "VLAR III (D3, diverse art) 'dioxinen en furanen'" ], "seeAlso": "compound:37270", "altLabel": [ " 1,2,3,4,6,7,8-heptachloordibenzodioxine", "1,2,3,4,6,7,8-heptachloordibenzo-p-dioxine", "1,2,3,4,6,7,8-heptachloordibenzodioxine (hpcdd)", "1,2,3,4,6,7,8-heptachloordibenzodioxine" ], "closeMatch": [ "wise:CAS_35822-46-9", "concept:WCLNVRQZUKYVAI-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_35822-46-9", "concept:WCLNVRQZUKYVAI-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_35822-46-9", "concept:WCLNVRQZUKYVAI-UHFFFAOYSA-N" ], "notation": "PCDD73", "prefLabel": "1,2,3,4,6,7,8-heptachloordibenzo-para-dioxine", "semanticRelation": [ "wise:CAS_35822-46-9", "concept:WCLNVRQZUKYVAI-UHFFFAOYSA-N" ] }, { "id": "concept:WCUXLLCKKVVCTQ-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12599-00-7", "126415-35-8", "59217-68-4", "7447-40-7" ], "formula": "ClK", "inchi": "InChI=1S/ClH.K/h1H;/q;+1/p-1", "iupacName": "Potassium chloride", "pubchem": "4873", "smiles": "[Cl-].[K+]", "inchikey": "WCUXLLCKKVVCTQ-UHFFFAOYSA-M", "seeAlso": "compound:4873", "inScheme": "conceptscheme:chemische_stof", "notation": "KCl", "prefLabel": "kaliumchloride" }, { "id": "concept:WCXDHFDTOYPNIE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "135410-20-7", "160430-64-8" ], "formula": "C10H11ClN4", "inchi": "InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3", "iupacName": "N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethanimidamide", "pubchem": "213021", "smiles": "CC(=NC#N)N(C)CC1=CN=C(C=C1)Cl", "inchikey": "WCXDHFDTOYPNIE-UHFFFAOYSA-N", "seeAlso": "compound:213021", "closeMatch": [ "wise:CAS_135410-20-7", "concept:WCXDHFDTOYPNIE-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_135410-20-7", "concept:WCXDHFDTOYPNIE-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_135410-20-7", "concept:WCXDHFDTOYPNIE-UHFFFAOYSA-N" ], "notation": "actmpd", "prefLabel": "acetamiprid", "semanticRelation": [ "wise:CAS_135410-20-7", "concept:WCXDHFDTOYPNIE-UHFFFAOYSA-N" ] }, { "id": "concept:WCYYQNSQJHPVMG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "39227-28-6", "formula": "C12H2Cl6O2", "inchi": "InChI=1S/C12H2Cl6O2/c13-3-1-5-6(2-4(3)14)20-12-10(18)8(16)7(15)9(17)11(12)19-5/h1-2H", "iupacName": "1,2,3,4,7,8-hexachlorooxanthrene", "pubchem": "38251", "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "inchikey": "WCYYQNSQJHPVMG-UHFFFAOYSA-N", "comment": [ "VLAR II+ bijlagen", "VLAR III (D3, diverse art) 'dioxinen en furanen'" ], "seeAlso": "compound:38251", "altLabel": [ " 1,2,3,4,7,8-hexachloordibenzodioxine", "1,2,3,4,7,8-hexachloordibenzo-p-dioxine", "1,2,3,4,7,8-hexachloordibenzo-para-dioxine", "1,2,3,4,7,8-hexachloordibenzodioxine (hxcdd)" ], "closeMatch": [ "wise:CAS_39227-28-6", "concept:WCYYQNSQJHPVMG-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_39227-28-6", "concept:WCYYQNSQJHPVMG-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_39227-28-6", "concept:WCYYQNSQJHPVMG-UHFFFAOYSA-N" ], "notation": "PCDD66", "prefLabel": "1,2,3,4,7,8-hexachloordibenzodioxine", "semanticRelation": [ "wise:CAS_39227-28-6", "concept:WCYYQNSQJHPVMG-UHFFFAOYSA-N" ] }, { "id": "concept:WDCYWAQPCXBPJA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "99-65-0", "formula": "C6H4N2O4", "inchi": "InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H", "iupacName": "1,3-Dinitrobenzene", "pubchem": "7452", "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]", "inchikey": "WDCYWAQPCXBPJA-UHFFFAOYSA-N", "seeAlso": "compound:7452", "inScheme": "conceptscheme:chemische_stof", "notation": "13DNO2Ben", "prefLabel": "1,3-dinitrobenzeen" }, { "id": "concept:WDECIBYCCFPHNR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "218-01-9", "27274-05-1", "65777-08-4" ], "formula": "C18H12", "inchi": "InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H", "iupacName": "Chrysene", "pubchem": "9171", "smiles": "C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43", "inchikey": "WDECIBYCCFPHNR-UHFFFAOYSA-N", "seeAlso": "compound:9171", "closeMatch": [ "wise:CAS_218-01-9", "concept:WDECIBYCCFPHNR-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_218-01-9", "concept:WDECIBYCCFPHNR-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_218-01-9", "concept:WDECIBYCCFPHNR-UHFFFAOYSA-N" ], "notation": "Chr", "prefLabel": "chryseen", "semanticRelation": [ "wise:CAS_218-01-9", "concept:WDECIBYCCFPHNR-UHFFFAOYSA-N" ] }, { "id": "concept:WDFQBORIUYODSI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "106-40-1", "55777-84-9" ], "formula": "C6H6BrN", "inchi": "InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2", "iupacName": "4-Bromoaniline", "pubchem": "7807", "smiles": "C1=CC(=CC=C1N)Br", "inchikey": "WDFQBORIUYODSI-UHFFFAOYSA-N", "seeAlso": "compound:7807", "inScheme": "conceptscheme:chemische_stof", "notation": "4BrAn", "prefLabel": "4-broomaniline" }, { "id": "concept:WDMKCPIVJOGHBF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "38998-75-3", "67562-39-4", "67652-39-5" ], "formula": "C12HCl7O", "inchi": "InChI=1S/C12HCl7O/c13-3-1-2-4-6(15)7(16)8(17)10(19)12(4)20-11(2)9(18)5(3)14/h1H", "iupacName": "1,2,3,4,6,7,8-HEPTACHLORODIBENZOFURAN", "pubchem": "38199", "smiles": "C1=C2C3=C(C(=C(C(=C3Cl)Cl)Cl)Cl)OC2=C(C(=C1Cl)Cl)Cl", "inchikey": "WDMKCPIVJOGHBF-UHFFFAOYSA-N", "comment": [ "VLAR II+ bijlagen", "VLAR III (D3, diverse art) 'dioxinen en furanen'" ], "seeAlso": "compound:38199", "altLabel": [ " 1,2,3,4,6,7,8-heptachloordibenzofuraan", "1,2,3,4,6,7,8-heptachloordibenzofuraan (hpcdf)", "1,2,3,4,6,7,8-heptachloordibenzofuran" ], "closeMatch": [ "wise:CAS_67562-39-4", "concept:WDMKCPIVJOGHBF-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_67562-39-4", "concept:WDMKCPIVJOGHBF-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_67562-39-4", "concept:WDMKCPIVJOGHBF-UHFFFAOYSA-N" ], "notation": "PCDF131", "prefLabel": "1,2,3,4,6,7,8-heptachloordibenzofuraan", "semanticRelation": [ "wise:CAS_67562-39-4", "concept:WDMKCPIVJOGHBF-UHFFFAOYSA-N" ] }, { "id": "concept:WDNBURPWRNALGP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "95-77-2", "formula": "C6H4Cl2O", "inchi": "InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H", "iupacName": "3,4-Dichlorophenol", "pubchem": "7258", "smiles": "C1=CC(=C(C=C1O)Cl)Cl", "inchikey": "WDNBURPWRNALGP-UHFFFAOYSA-N", "seeAlso": "compound:7258", "inScheme": "conceptscheme:chemische_stof", "notation": "34DClFol", "prefLabel": "3,4-dichloorfenol" }, { "id": "concept:WDQNIWFZKXZFAY-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "900-95-8", "formula": "C20H18O2Sn", "inchi": "InChI=1S/3C6H5.C2H4O2.Sn/c3*1-2-4-6-5-3-1;1-2(3)4;/h3*1-5H;1H3,(H,3,4);/q;;;;+1/p-1", "iupacName": "triphenylstannyl acetate", "pubchem": "16682804", "smiles": "CC(=O)O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3", "inchikey": "WDQNIWFZKXZFAY-UHFFFAOYSA-M", "seeAlso": "compound:16682804", "altLabel": "trifenyltinacetaat", "inScheme": "conceptscheme:chemische_stof", "notation": "fentactt", "prefLabel": "fentinacetaat" }, { "id": "concept:WDZACGWEPQLKOM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1667-04-5", "formula": "C9H11Cl", "inchi": "InChI=1S/C9H11Cl/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,1-3H3", "iupacName": "2-CHLORO-1,3,5-TRIMETHYLBENZENE", "pubchem": "15462", "smiles": "CC1=CC(=C(C(=C1)C)Cl)C", "inchikey": "WDZACGWEPQLKOM-UHFFFAOYSA-N", "seeAlso": "compound:15462", "inScheme": "conceptscheme:chemische_stof", "notation": "ClTC1yBen", "prefLabel": "chloortrimethylbenzeen" }, { "id": "concept:WDZLGCSJJWEQJO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "41997-13-1", "formula": "C6H2F13NO2S", "inchi": "InChI=1S/C6H2F13NO2S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H2,20,21,22)", "iupacName": "1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonamide", "pubchem": "11603678", "smiles": "C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F", "inchikey": "WDZLGCSJJWEQJO-UHFFFAOYSA-N", "seeAlso": "compound:11603678", "inScheme": "conceptscheme:chemische_stof", "notation": "PFHxSA", "prefLabel": "perfluorhexaansulfonamide" }, { "id": "concept:WEAYCYAIVOIUMG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "599-66-6", "formula": "C14H14O2S", "inchi": "InChI=1S/C14H14O2S/c1-11-3-7-13(8-4-11)17(15,16)14-9-5-12(2)6-10-14/h3-10H,1-2H3", "iupacName": "1-methyl-4-(4-methylphenyl)sulfonylbenzene", "pubchem": "69030", "smiles": "CC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)C", "inchikey": "WEAYCYAIVOIUMG-UHFFFAOYSA-N", "seeAlso": "compound:69030", "inScheme": "conceptscheme:chemische_stof", "notation": "1C1y44C1yBen", "prefLabel": "1-methyl-4-(4-methylbenzeensulfonyl) benzeen" }, { "id": "concept:WEBQKRLKWNIYKK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "919-86-8", "formula": "C6H15O3PS2", "inchi": "InChI=1S/C6H15O3PS2/c1-4-11-5-6-12-10(7,8-2)9-3/h4-6H2,1-3H3", "iupacName": "1-dimethoxyphosphorylsulfanyl-2-ethylsulfanylethane", "pubchem": "13526", "smiles": "CCSCCSP(=O)(OC)OC", "inchikey": "WEBQKRLKWNIYKK-UHFFFAOYSA-N", "seeAlso": "compound:13526", "altLabel": "demeton-s-methyl", "closeMatch": [ "wise:CAS_919-86-8", "concept:WEBQKRLKWNIYKK-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_919-86-8", "concept:WEBQKRLKWNIYKK-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_919-86-8", "concept:WEBQKRLKWNIYKK-UHFFFAOYSA-N" ], "notation": "demtSC1y", "prefLabel": "demeton-S-methyl", "semanticRelation": [ "wise:CAS_919-86-8", "concept:WEBQKRLKWNIYKK-UHFFFAOYSA-N" ] }, { "id": "concept:WEEGYLXZBRQIMU-WAAGHKOSSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10458-11-4", "470-82-6", "8024-52-0", "8024-53-1" ], "formula": "0", "inchi": "InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+", "iupacName": "4,7,7-trimethyl-8-oxabicyclo[2.2.2]octane", "smiles": "0", "inchikey": "WEEGYLXZBRQIMU-WAAGHKOSSA-N", "inScheme": "conceptscheme:chemische_stof", "notation": "18cinole", "prefLabel": "1,8-cineole" }, { "id": "concept:WEHWNAOGRSTTBQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "142-84-7", "formula": "C6H15N", "inchi": "InChI=1S/C6H15N/c1-3-5-7-6-4-2/h7H,3-6H2,1-2H3", "iupacName": "N-propylpropan-1-amine", "pubchem": "8902", "smiles": "CCCNCCC", "inchikey": "WEHWNAOGRSTTBQ-UHFFFAOYSA-N", "seeAlso": "compound:8902", "inScheme": "conceptscheme:chemische_stof", "notation": "DC3yAe", "prefLabel": "dipropylamine" }, { "id": "concept:WEJZHZJJXPXXMU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "33284-50-3", "formula": "C12H8Cl2", "inchi": "InChI=1S/C12H8Cl2/c13-10-6-7-11(12(14)8-10)9-4-2-1-3-5-9/h1-8H", "iupacName": "2,4-dichloro-1-phenylbenzene", "pubchem": "36399", "smiles": "C1=CC=C(C=C1)C2=C(C=C(C=C2)Cl)Cl", "inchikey": "WEJZHZJJXPXXMU-UHFFFAOYSA-N", "seeAlso": "compound:36399", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "2,4-dichloorbifenyl (pcb 7)" }, { "id": "concept:WERYXYBDKMZEQL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "110-63-4", "28324-25-6", "732189-03-6" ], "formula": "C4H10O2", "inchi": "InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2", "iupacName": "Butane-1,4-diol", "pubchem": "8064", "smiles": "C(CCO)CO", "inchikey": "WERYXYBDKMZEQL-UHFFFAOYSA-N", "seeAlso": "compound:8064", "inScheme": "conceptscheme:chemische_stof", "notation": "14C4aDol", "prefLabel": "1,4-butaandiol" }, { "id": "concept:WEVYAHXRMPXWCK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "26809-02-9", "54841-72-4", "75-05-8" ], "formula": "C2H3N", "inchi": "InChI=1S/C2H3N/c1-2-3/h1H3", "iupacName": "Acetonitrile", "pubchem": "6342", "smiles": "CC#N", "inchikey": "WEVYAHXRMPXWCK-UHFFFAOYSA-N", "seeAlso": "compound:6342", "inScheme": "conceptscheme:chemische_stof", "notation": "actntl", "prefLabel": "acetonitril" }, { "id": "concept:WEXRUCMBJFQVBZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "76-74-4", "formula": "C11H18N2O3", "inchi": "InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)", "iupacName": "5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione", "pubchem": "4737", "smiles": "CCCC(C)C1(C(=O)NC(=O)NC1=O)CC", "inchikey": "WEXRUCMBJFQVBZ-UHFFFAOYSA-N", "seeAlso": "compound:4737", "inScheme": "conceptscheme:chemische_stof", "notation": "pentbbtl", "prefLabel": "pentobarbital" }, { "id": "concept:WFDXOXNFNRHQEC-GHRIWEEISA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "131860-33-8", "215934-32-0" ], "formula": "C22H17N3O5", "inchi": "InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+", "iupacName": "methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate", "pubchem": "3034285", "smiles": "COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC", "inchikey": "WFDXOXNFNRHQEC-GHRIWEEISA-N", "seeAlso": "compound:3034285", "closeMatch": [ "wise:CAS_131860-33-8", "concept:WFDXOXNFNRHQEC-GHRIWEEISA-N" ], "exactMatch": [ "wise:CAS_131860-33-8", "concept:WFDXOXNFNRHQEC-GHRIWEEISA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_131860-33-8", "concept:WFDXOXNFNRHQEC-GHRIWEEISA-N" ], "notation": "azoxsbn", "prefLabel": "azoxystrobin", "semanticRelation": [ "wise:CAS_131860-33-8", "concept:WFDXOXNFNRHQEC-GHRIWEEISA-N" ] }, { "id": "concept:WFKSADNZWSKCRZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "38727-55-8", "51142-20-2", "52002-01-4", "62180-86-3" ], "formula": "C16H22ClNO3", "inchi": "InChI=1S/C16H22ClNO3/c1-4-12-8-7-9-13(5-2)16(12)18(14(19)10-17)11-15(20)21-6-3/h7-9H,4-6,10-11H2,1-3H3", "iupacName": "ethyl 2-[(2-chloroacetyl)-(2,6-diethylphenyl)amino]acetate", "pubchem": "38090", "smiles": "CCC1=C(C(=CC=C1)CC)N(CC(=O)OCC)C(=O)CCl", "inchikey": "WFKSADNZWSKCRZ-UHFFFAOYSA-N", "seeAlso": "compound:38090", "inScheme": "conceptscheme:chemische_stof", "notation": "DettC2y", "prefLabel": "diethatylethyl" }, { "id": "concept:WFKWXMTUELFFGS-OIOBTWANSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15749-46-9", "formula": "W", "inchi": "InChI=1S/W/i1-3", "iupacName": "tungsten-181", "pubchem": "161143", "smiles": "[W]", "inchikey": "WFKWXMTUELFFGS-OIOBTWANSA-N", "seeAlso": "compound:161143", "inScheme": "conceptscheme:chemische_stof", "notation": "W181", "prefLabel": "wolfraam 181" }, { "id": "concept:WFKWXMTUELFFGS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "22541-98-6", "37374-90-6", "7440-33-7" ], "formula": "W", "inchi": "InChI=1S/W", "iupacName": "Tungsten", "pubchem": "23964", "smiles": "[W]", "inchikey": "WFKWXMTUELFFGS-UHFFFAOYSA-N", "seeAlso": "compound:23964", "closeMatch": [ "wise:CAS_7440-33-7", "concept:WFKWXMTUELFFGS-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_7440-33-7", "concept:WFKWXMTUELFFGS-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_7440-33-7", "concept:WFKWXMTUELFFGS-UHFFFAOYSA-N" ], "notation": "W", "prefLabel": "wolfraam", "semanticRelation": [ "wise:CAS_7440-33-7", "concept:WFKWXMTUELFFGS-UHFFFAOYSA-N" ] }, { "id": "concept:WFNLHDJJZSJARK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "87-63-8", "formula": "C7H8ClN", "inchi": "InChI=1S/C7H8ClN/c1-5-3-2-4-6(8)7(5)9/h2-4H,9H2,1H3", "iupacName": "2-Chloro-6-methylaniline", "pubchem": "6897", "smiles": "CC1=C(C(=CC=C1)Cl)N", "inchikey": "WFNLHDJJZSJARK-UHFFFAOYSA-N", "seeAlso": "compound:6897", "inScheme": "conceptscheme:chemische_stof", "notation": "2Cl6C1yAn", "prefLabel": "2-chloor-6-methylaniline" }, { "id": "concept:WFRUBUQWJYMMRQ-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "117925-64-1", "2795-39-3", "59112-13-9", "62010-27-9", "69458-54-4" ], "formula": "C8F17KO3S", "inchi": "InChI=1S/C8HF17O3S.K/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;/h(H,26,27,28);/q;+1/p-1", "iupacName": "potassium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate", "pubchem": "76041", "smiles": "C(C(C(C(C(F)(F)S(=O)(=O)[O-])(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F.[K+]", "inchikey": "WFRUBUQWJYMMRQ-UHFFFAOYSA-M", "seeAlso": "compound:76041", "inScheme": "conceptscheme:chemische_stof", "notation": "PFOS_K", "prefLabel": "perfluoroctaansulfonaat, kaliumzout" }, { "id": "concept:WGOWCPGHOCIHBW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11137-49-8", "97-17-6" ], "formula": "C10H13Cl2O3PS", "inchi": "InChI=1S/C10H13Cl2O3PS/c1-3-13-16(17,14-4-2)15-10-6-5-8(11)7-9(10)12/h5-7H,3-4H2,1-2H3", "iupacName": "(2,4-dichlorophenoxy)-diethoxy-sulfanylidenephosphorane", "pubchem": "7328", "smiles": 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"InChI=1S/C4H12N.H2O/c1-5(2,3)4;/h1-4H3;1H2/q+1;/p-1", "iupacName": "tetramethylazanium hydroxide", "pubchem": "60966", "smiles": "C[N+](C)(C)C.[OH-]", "inchikey": "WGTYBPLFGIVFAS-UHFFFAOYSA-M", "seeAlso": "compound:60966", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "tetramethylammoniumhydroxide" }, { "id": "concept:WGVWLKXZBUVUAM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2307-68-8", "formula": "C13H18ClNO", "inchi": "InChI=1S/C13H18ClNO/c1-4-5-10(3)13(16)15-11-7-6-9(2)12(14)8-11/h6-8,10H,4-5H2,1-3H3,(H,15,16)", "iupacName": "N-(3-Chloro-4-methylphenyl)-2-methylpentanamide", "pubchem": "16826", "smiles": "CCCC(C)C(=O)NC1=CC(=C(C=C1)C)Cl", "inchikey": "WGVWLKXZBUVUAM-UHFFFAOYSA-N", "seeAlso": "compound:16826", "inScheme": "conceptscheme:chemische_stof", "notation": "PenCl", "prefLabel": "pentanochloor" }, { "id": "concept:WGVYCXYGPNNUQA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "28777-60-8", "89-92-9" ], "formula": "C8H9Br", "inchi": "InChI=1S/C8H9Br/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3", "iupacName": "1-(Bromomethyl)-2-methylbenzene", "pubchem": "6992", "smiles": "CC1=CC=CC=C1CBr", "inchikey": "WGVYCXYGPNNUQA-UHFFFAOYSA-N", "seeAlso": "compound:6992", "inScheme": "conceptscheme:chemische_stof", "notation": "1BrC1y2C1yBe", "prefLabel": "1-(broommethyl)-2-methylbenzeen" }, { "id": "concept:WGYKZJWCGVVSQN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "107-10-8", "42939-71-9", "68130-69-8", "68130-70-1", "68187-43-9", "68187-44-0", "68187-45-1" ], "formula": "C3H9N", "inchi": "InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3", "iupacName": "Propan-1-amine", "pubchem": "7852", "smiles": "CCCN", "inchikey": "WGYKZJWCGVVSQN-UHFFFAOYSA-N", "seeAlso": "compound:7852", "inScheme": "conceptscheme:chemische_stof", "notation": "1AoC3a", "prefLabel": "1-aminopropaan" }, { "id": "concept:WHDGWKAJBYRJJL-UHFFFAOYSA-K", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "13494-27-4", "14484-64-1", "21696-59-3", "301-05-3", "64070-92-4" ], "formula": "C9H18FeN3S6", "inchi": "InChI=1S/3C3H7NS2.Fe/c3*1-4(2)3(5)6;/h3*1-2H3,(H,5,6);/q;;;+3/p-3", "iupacName": "dimethylaminomethanedithioate; iron(+3) cation", "pubchem": "26710", "smiles": "CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3]", "inchikey": "WHDGWKAJBYRJJL-UHFFFAOYSA-K", "seeAlso": "compound:26710", "inScheme": "conceptscheme:chemische_stof", "notation": "ferbm", "prefLabel": "ferbam" }, { "id": "concept:WHHGLZMJPXIBIX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "109945-70-2", "1163-19-5", "145538-74-5" ], "formula": "C12Br10O", "inchi": "InChI=1S/C12Br10O/c13-1-3(15)7(19)11(8(20)4(1)16)23-12-9(21)5(17)2(14)6(18)10(12)22", "iupacName": "1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenoxy)benzene", "pubchem": "14410", "smiles": "C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br", "inchikey": "WHHGLZMJPXIBIX-UHFFFAOYSA-N", "seeAlso": "compound:14410", "altLabel": [ "bde 209", "decabroomdifenylether (bde209)" ], "closeMatch": [ "wise:CAS_1163-19-5", "concept:WHHGLZMJPXIBIX-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_1163-19-5", "concept:WHHGLZMJPXIBIX-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_1163-19-5", "concept:WHHGLZMJPXIBIX-UHFFFAOYSA-N" ], "notation": "PBDE209", "prefLabel": "2,2',3,3',4,4',5,5',6,6'-decabroomdiphenylether", "semanticRelation": [ "wise:CAS_1163-19-5", "concept:WHHGLZMJPXIBIX-UHFFFAOYSA-N" ] }, { "id": "concept:WHKUVVPPKQRRBV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11111-13-0", "11111-14-1", "50926-55-1", "94-74-6" ], "formula": "C9H9ClO3", "inchi": "InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)", "iupacName": "2-(4-chloro-2-methylphenoxy)acetic acid", "pubchem": "7204", "smiles": "CC1=C(C=CC(=C1)Cl)OCC(=O)O", "inchikey": "WHKUVVPPKQRRBV-UHFFFAOYSA-N", "seeAlso": "compound:7204", "altLabel": [ "(4-chloor-2methylfenoxy)azijnzuur", "2-methyl-4-chloorfenoxyazijnzuur", "mcpa" ], "closeMatch": [ "wise:CAS_94-74-6", "concept:WHKUVVPPKQRRBV-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_94-74-6", "concept:WHKUVVPPKQRRBV-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_94-74-6", "concept:WHKUVVPPKQRRBV-UHFFFAOYSA-N" ], "notation": "MCPA", "prefLabel": "(2-methyl-4-chloorfenoxy)azijnzuur (mcpa)", "semanticRelation": [ "wise:CAS_94-74-6", "concept:WHKUVVPPKQRRBV-UHFFFAOYSA-N" ] }, { "id": "concept:WHOKDONDRZNCBC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "94-11-1", "formula": "C11H12Cl2O3", "inchi": "InChI=1S/C11H12Cl2O3/c1-7(2)16-11(14)6-15-10-4-3-8(12)5-9(10)13/h3-5,7H,6H2,1-2H3", "iupacName": "propan-2-yl 2-(2,4-dichlorophenoxy)acetate", "pubchem": "7173", "smiles": "CC(C)OC(=O)COC1=C(C=C(C=C1)Cl)Cl", "inchikey": "WHOKDONDRZNCBC-UHFFFAOYSA-N", "seeAlso": "compound:7173", "altLabel": "2,4-D isopropyl ester", "inScheme": "conceptscheme:chemische_stof", "notation": "24DiC3yEsr", "prefLabel": "2,4-d isopropyl ester" }, { "id": "concept:WHPVYXDFIXRKLN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "132405-96-0", "134206-43-2", "32534-81-9", "60348-60-9" ], "formula": "C12H5Br5O", "inchi": "InChI=1S/C12H5Br5O/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H", "iupacName": "1,2,4-Tribromo-5-(2,4-dibromophenoxy)benzene", "pubchem": "36159", "smiles": "C1=CC(=C(C=C1Br)Br)OC2=CC(=C(C=C2Br)Br)Br", "inchikey": "WHPVYXDFIXRKLN-UHFFFAOYSA-N", "seeAlso": "compound:36159", "altLabel": [ "2,2',4,4',5-pentabroomdifenylether", "bde 99", "pentabroomdifenylether" ], "closeMatch": [ "wise:CAS_32534-81-9", "wise:CAS_60348-60-9", "concept:WHPVYXDFIXRKLN-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_32534-81-9", "wise:CAS_60348-60-9", "concept:WHPVYXDFIXRKLN-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_32534-81-9", "wise:CAS_60348-60-9", "concept:WHPVYXDFIXRKLN-UHFFFAOYSA-N" ], "notation": "PBDE99", "prefLabel": "2,2',4,4',5-pentabroomdifenylether (bde99)", "semanticRelation": [ "wise:CAS_32534-81-9", "wise:CAS_60348-60-9", "concept:WHPVYXDFIXRKLN-UHFFFAOYSA-N" ] }, { "id": "concept:WHUUTDBJXJRKMK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10549-13-0", "138-16-9", "56-86-0", "617-65-2", "6893-26-1", "6899-05-4" ], "formula": "C5H9NO4", "inchi": "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)", "iupacName": "2-aminopentanedioic acid", "pubchem": "611", "smiles": "C(CC(=O)O)C(C(=O)O)N", "inchikey": "WHUUTDBJXJRKMK-UHFFFAOYSA-N", "seeAlso": "compound:611", "inScheme": "conceptscheme:chemische_stof", "notation": "glutmnzr", "prefLabel": "glutaminezuur" }, { "id": "concept:WHWDWIHXSPCOKZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "13955-74-3", "16825-16-4", "502-69-2" ], "formula": "C18H36O", "inchi": "InChI=1S/C18H36O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h15-17H,6-14H2,1-5H3", "iupacName": "6,10,14-Trimethylpentadecan-2-one", "pubchem": "10408", "smiles": "CC(C)CCCC(C)CCCC(C)CCCC(=O)C", "inchikey": "WHWDWIHXSPCOKZ-UHFFFAOYSA-N", "seeAlso": "compound:10408", "inScheme": "conceptscheme:chemische_stof", "notation": "61014TC1y2C1", "prefLabel": "6,10,14-trimethyl-2-pentadecanon" }, { "id": "concept:WHXSMMKQMYFTQS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "159577-72-7", "64975-42-4", "7439-93-2" ], "formula": "Li", "inchi": "InChI=1S/Li", "iupacName": "LITHIUM", "pubchem": "3028194", "smiles": "[Li]", "inchikey": "WHXSMMKQMYFTQS-UHFFFAOYSA-N", "seeAlso": "compound:3028194", "closeMatch": [ "wise:CAS_7439-93-2", "concept:WHXSMMKQMYFTQS-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_7439-93-2", "concept:WHXSMMKQMYFTQS-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_7439-93-2", "concept:WHXSMMKQMYFTQS-UHFFFAOYSA-N" ], "notation": "Li", "prefLabel": "lithium", "semanticRelation": [ "wise:CAS_7439-93-2", "concept:WHXSMMKQMYFTQS-UHFFFAOYSA-N" ] }, { "id": "concept:WHZXTVOEGZRRJM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "70887-84-2", "formula": "C10H2F16O2", "inchi": "InChI=1S/C10H2F16O2/c11-2(1-3(27)28)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)26/h1H,(H,27,28)", "iupacName": "3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-2-enoic acid", "pubchem": "71404795", "smiles": "C(=C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O", "inchikey": "WHZXTVOEGZRRJM-UHFFFAOYSA-N", "seeAlso": "compound:71404795", "inScheme": "conceptscheme:chemische_stof", "notation": "8:2 FTUCA", "prefLabel": "8:2 fluortelomeer onverzadigd carboxylzuur" }, { "id": "concept:WIBFFTLQMKKBLZ-SEYXRHQNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "142-77-8", "formula": "C22H42O2", "inchi": "InChI=1S/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h12-13H,3-11,14-21H2,1-2H3/b13-12-", "iupacName": "butyl (Z)-octadec-9-enoate", "pubchem": "5354342", "smiles": "CCCCCCCCC=CCCCCCCCC(=O)OCCCC", "inchikey": "WIBFFTLQMKKBLZ-SEYXRHQNSA-N", "seeAlso": "compound:5354342", "altLabel": "(Z)-9-octadeceenzuur butylester", "inScheme": "conceptscheme:chemische_stof", "notation": "Z-9C18ezrC4y", "prefLabel": "(z)-9-octadeceenzuur butylester" }, { "id": "concept:WIDHRBRBACOVOY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "32598-14-4", "formula": "C12H5Cl5", "inchi": "InChI=1S/C12H5Cl5/c13-8-3-1-6(5-10(8)15)7-2-4-9(14)12(17)11(7)16/h1-5H", "iupacName": "1,2,3-trichloro-4-(3,4-dichlorophenyl)benzene", "pubchem": "36188", "smiles": "C1=CC(=C(C=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl", "inchikey": "WIDHRBRBACOVOY-UHFFFAOYSA-N", "comment": "VLAR III (D3) 'dioxineachtige PCB's'", "seeAlso": "compound:36188", "altLabel": [ "2,3,3',4,4'-pentachloorbifenyl (pcb105)", "2,3,3',4,4'-pentachloorbifenyl", "pcb 105" ], "closeMatch": [ "wise:CAS_32598-14-4", "concept:WIDHRBRBACOVOY-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_32598-14-4", "concept:WIDHRBRBACOVOY-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_32598-14-4", "concept:WIDHRBRBACOVOY-UHFFFAOYSA-N" ], "notation": "PCB105", "prefLabel": "PCB 105", "semanticRelation": [ "wise:CAS_32598-14-4", "concept:WIDHRBRBACOVOY-UHFFFAOYSA-N" ] }, { "id": "concept:WIFXJBMOTMKRMM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "111872-58-3", "formula": "C24H23BrF2O3", "inchi": "InChI=1S/C24H23BrF2O3/c1-23(2,19-11-13-21(14-12-19)30-24(25,26)27)17-28-16-18-7-6-10-22(15-18)29-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3", "iupacName": "1-(bromo-difluoromethoxy)-4-[2-methyl-1-[[3-(phenoxy)phenyl]methoxy]propan-2-yl]benzene", "pubchem": "10140464", "smiles": "CC(C)(COCC1=CC(=CC=C1)OC2=CC=CC=C2)C3=CC=C(C=C3)OC(F)(F)Br", "inchikey": "WIFXJBMOTMKRMM-UHFFFAOYSA-N", "seeAlso": "compound:10140464", "inScheme": "conceptscheme:chemische_stof", "notation": "halepx", "prefLabel": "halfenprox" }, { "id": "concept:WIGIZIANZCJQQY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "93479-97-1", "formula": "C24H34N4O5S", "inchi": "InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)", "iupacName": "3-ethyl-4-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-2-oxo-5H-pyrrole-1-carboxamide", "pubchem": "3476", "smiles": "CCC1=C(CN(C1=O)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCC(CC3)C)C", "inchikey": "WIGIZIANZCJQQY-UHFFFAOYSA-N", "seeAlso": "compound:3476", "inScheme": "conceptscheme:chemische_stof", "notation": "glimprde", "prefLabel": "glimepiride" }, { "id": "concept:WIHMGGWNMISDNJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "78-99-9", "formula": "C3H6Cl2", "inchi": "InChI=1S/C3H6Cl2/c1-2-3(4)5/h3H,2H2,1H3", "iupacName": "1,1-DICHLOROPROPANE", "pubchem": "6573", "smiles": "CCC(Cl)Cl", "inchikey": "WIHMGGWNMISDNJ-UHFFFAOYSA-N", "seeAlso": "compound:6573", "inScheme": "conceptscheme:chemische_stof", "notation": "11DClC3a", "prefLabel": "1,1-dichloorpropaan" }, { "id": "concept:WIIZWVCIJKGZOK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "56-75-7", "579-51-1" ], "formula": "C11H12Cl2N2O5", "inchi": "InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)", "iupacName": "2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide", "pubchem": "298", "smiles": "C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]", "inchikey": "WIIZWVCIJKGZOK-UHFFFAOYSA-N", "seeAlso": "compound:298", "inScheme": "conceptscheme:chemische_stof", "notation": "Clafncl", "prefLabel": "chlooramfenicol" }, { "id": "concept:WJCNZQLZVWNLKY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "123242-33-1", "145316-67-2", "148-79-8", "8018-04-0", "8027-10-9", "8028-27-1", "94977-06-7", "98002-42-7" ], "formula": "C10H7N3S", "inchi": "InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)", "iupacName": "2-(1,3-THIAZOL-4-YL)-1H-BENZIMIDAZOLE", "pubchem": "5430", "smiles": "C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3", "inchikey": "WJCNZQLZVWNLKY-UHFFFAOYSA-N", "seeAlso": "compound:5430", "altLabel": "thiabendazol", "inScheme": "conceptscheme:chemische_stof", "notation": "tabdzl", "prefLabel": "thiabendazole" }, { "id": "concept:WJGPNUBJBMCRQH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1563-38-8", "formula": "C10H12O2", "inchi": "InChI=1S/C10H12O2/c1-10(2)6-7-4-3-5-8(11)9(7)12-10/h3-5,11H,6H2,1-2H3", "iupacName": "2,2-dimethyl-3H-1-benzofuran-7-ol", "pubchem": "15278", "smiles": "CC1(CC2=C(O1)C(=CC=C2)O)C", "inchikey": "WJGPNUBJBMCRQH-UHFFFAOYSA-N", "seeAlso": "compound:15278", "inScheme": "conceptscheme:chemische_stof", "notation": "carbfrFol", "prefLabel": "carbofuran-fenol" }, { "id": "concept:WJNRPILHGGKWCK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "139-40-2", "formula": "C9H16ClN5", "inchi": "InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)", "iupacName": "6-chloro-N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine", "pubchem": "4937", "smiles": "CC(C)NC1=NC(=NC(=N1)Cl)NC(C)C", "inchikey": "WJNRPILHGGKWCK-UHFFFAOYSA-N", "seeAlso": "compound:4937", "closeMatch": [ "wise:CAS_139-40-2", "concept:WJNRPILHGGKWCK-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_139-40-2", "concept:WJNRPILHGGKWCK-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_139-40-2", "concept:WJNRPILHGGKWCK-UHFFFAOYSA-N" ], "notation": "propzne", "prefLabel": "propazine", "semanticRelation": [ "wise:CAS_139-40-2", "concept:WJNRPILHGGKWCK-UHFFFAOYSA-N" ] }, { "id": "concept:WJQOZHYUIDYNHM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "27178-34-3", "88-18-6" ], "formula": "C10H14O", "inchi": "InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3", "iupacName": "2-tert-Butylphenol", "pubchem": "6923", "smiles": "CC(C)(C)C1=CC=CC=C1O", "inchikey": "WJQOZHYUIDYNHM-UHFFFAOYSA-N", "seeAlso": "compound:6923", "inScheme": "conceptscheme:chemische_stof", "notation": "2ttC4yFol", "prefLabel": "2-tert-butylfenol" }, { "id": "concept:WJQZZLQMLJPKQH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1570-65-6", "formula": "C7H6Cl2O", "inchi": "InChI=1S/C7H6Cl2O/c1-4-2-5(8)3-6(9)7(4)10/h2-3,10H,1H3", "iupacName": "2,4-Dichloro-6-methylphenol", "pubchem": "15292", "smiles": "CC1=CC(=CC(=C1O)Cl)Cl", "inchikey": "WJQZZLQMLJPKQH-UHFFFAOYSA-N", "seeAlso": "compound:15292", "inScheme": "conceptscheme:chemische_stof", "notation": "46DCl2C1yFol", "prefLabel": "4,6-dichloor-2-methylfenol" }, { "id": "concept:WKBPZYKAUNRMKP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "66246-88-6", "87501-25-5" ], "formula": "C13H15Cl2N3", "inchi": "InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3", "iupacName": "1-[2-(2,4-dichlorophenyl)pentyl]-1,2,4-triazole", "pubchem": "91693", "smiles": "CCCC(CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl", "inchikey": "WKBPZYKAUNRMKP-UHFFFAOYSA-N", "seeAlso": "compound:91693", "altLabel": "penconazool", "closeMatch": [ "wise:CAS_66246-88-6", "concept:WKBPZYKAUNRMKP-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_66246-88-6", "concept:WKBPZYKAUNRMKP-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_66246-88-6", "concept:WKBPZYKAUNRMKP-UHFFFAOYSA-N" ], "notation": "pencnzl", "prefLabel": "penconazole", "semanticRelation": [ "wise:CAS_66246-88-6", "concept:WKBPZYKAUNRMKP-UHFFFAOYSA-N" ] }, { "id": "concept:WKDZZKIPDBZSRW-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3626-13-9", "formula": "C8H8HgO2", "inchi": "InChI=1S/C7H6O2.CH3.Hg/c8-7(9)6-4-2-1-3-5-6;;/h1-5H,(H,8,9);1H3;/q;;+1/p-1", "iupacName": "benzoyloxy-methylmercury", "pubchem": "16683944", "smiles": "C[Hg]OC(=O)C1=CC=CC=C1", "inchikey": "WKDZZKIPDBZSRW-UHFFFAOYSA-M", "seeAlso": "compound:16683944", "inScheme": "conceptscheme:chemische_stof", "notation": "C1yHgbzat", "prefLabel": "methylkwikbenzoaat" }, { "id": "concept:WLFDQEVORAMCIM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3060-89-7", "formula": "C9H11BrN2O2", "inchi": "InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)", "iupacName": "3-(4-Bromophenyl)-1-methoxy-1-methylurea", "pubchem": "18290", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Br)OC", "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N", "seeAlso": "compound:18290", "closeMatch": [ "wise:CAS_3060-89-7", "concept:WLFDQEVORAMCIM-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_3060-89-7", "concept:WLFDQEVORAMCIM-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_3060-89-7", "concept:WLFDQEVORAMCIM-UHFFFAOYSA-N" ], "notation": "metbmrn", "prefLabel": "metobromuron", "semanticRelation": [ "wise:CAS_3060-89-7", "concept:WLFDQEVORAMCIM-UHFFFAOYSA-N" ] }, { "id": "concept:WLJVXDMOQOGPHL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "103-82-2", "51146-16-8" ], "formula": "C8H8O2", "inchi": "InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)", "iupacName": "2-Phenylacetic acid", "pubchem": "999", "smiles": "C1=CC=C(C=C1)CC(=O)O", "inchikey": "WLJVXDMOQOGPHL-UHFFFAOYSA-N", "seeAlso": "compound:999", "inScheme": "conceptscheme:chemische_stof", "notation": "BenHAc", "prefLabel": "benzeenazijnzuur" }, { "id": "concept:WLLGXSLBOPFWQV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "113-48-4", "formula": "C17H25NO2", "inchi": "InChI=1S/C17H25NO2/c1-3-5-6-11(4-2)10-18-16(19)14-12-7-8-13(9-12)15(14)17(18)20/h7-8,11-15H,3-6,9-10H2,1-2H3", "iupacName": "4-(2-ethylhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione", "pubchem": "8227", "smiles": "CCCCC(CC)CN1C(=O)C2C3CC(C2C1=O)C=C3", "inchikey": "WLLGXSLBOPFWQV-UHFFFAOYSA-N", "seeAlso": "compound:8227", "inScheme": "conceptscheme:chemische_stof", "notation": "C8ybccC7eDcb", "prefLabel": "octylbicyclohepteendicarboximide" }, { "id": "concept:WLWITBHAANNFHV-YNYQYFAYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "134842-07-2", "formula": "C48H72N10O12", "inchi": "InChI=1S/C48H72N10O12/c1-25(2)22-36-45(65)58-39(47(68)69)29(6)41(61)55-34(16-13-21-51-48(49)50)44(64)54-33(18-17-26(3)23-27(4)37(70-9)24-32-14-11-10-12-15-32)28(5)40(60)56-35(46(66)67)19-20-38(59)52-30(7)42(62)53-31(8)43(63)57-36/h10-12,14-15,17-18,23,25,27-29,31,33-37,39H,7,13,16,19-22,24H2,1-6,8-9H3,(H,52,59)(H,53,62)(H,54,64)(H,55,61)(H,56,60)(H,57,63)(H,58,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,26-23+/t27-,28-,29-,31+,33-,34-,35+,36+,37-,39+/m0/s1", "iupacName": "(5R,8R,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,12,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid", "pubchem": "6441244", "smiles": "CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)NC(=O)CCC(NC1=O)C(=O)O)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C", "inchikey": "WLWITBHAANNFHV-YNYQYFAYSA-N", "seeAlso": "compound:6441244", "altLabel": "7-desmethylmicrocystine-LR", "inScheme": "conceptscheme:chemische_stof", "notation": "dmMC-LR", "prefLabel": "7-desmethylmicrocystine-lr" }, { "id": "concept:WLZRMCYVCSSEQC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "22537-48-0", "7440-43-9" ], "formula": "Cd+2", "inchi": "InChI=1S/Cd/q+2", "iupacName": "cadmium(+2) cation", "pubchem": "31193", "smiles": "[Cd+2]", "inchikey": "WLZRMCYVCSSEQC-UHFFFAOYSA-N", "comment": [ "VLAR Bijl. 2.5.2 en bijl. 2.5.8.1. 'cadmium'", "VLAR II (D2) 'cadmium'", "VLAR II (D5) 'cadmium en cadmiumverbindingen, uitgedrukt als cadmium (Cd)'", "VLAR II bijl. 4.4.2 'cadmium en zijn verbindingen, uitgedrukt in Cd'", "VLAR III (D3) 'cadmium en de verbindingen daarvan, uitgedrukt als cadmium (Cd)", "VLAR III (D3) 'cadmium en zijn verbindingen, uitgedrukt in Cd'", "VLAR III (D3, diverse art) 'Cd'" ], "seeAlso": "compound:31193", "altLabel": "Cadmium (Cd)", "closeMatch": [ "wise:CAS_7440-43-9", "concept:WLZRMCYVCSSEQC-UHFFFAOYSA-N" ], "definition": "cadmium en cadmiumverbindingen, uitgedrukt als cadmium (Cd)", "exactMatch": [ "wise:CAS_7440-43-9", "concept:WLZRMCYVCSSEQC-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_7440-43-9", "concept:WLZRMCYVCSSEQC-UHFFFAOYSA-N" ], "notation": "Cd", "note": "cadmium en cadmiumverbindingen, uitgedrukt als cadmium (Cd)", "prefLabel": "cadmium", "semanticRelation": [ "wise:CAS_7440-43-9", "concept:WLZRMCYVCSSEQC-UHFFFAOYSA-N" ] }, { "id": "concept:WMIYKQLTONQJES-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "76-16-4", "formula": "C2F6", "inchi": "InChI=1S/C2F6/c3-1(4,5)2(6,7)8", "iupacName": "1,1,1,2,2,2-hexafluoroethane", "pubchem": "6431", "smiles": "C(C(F)(F)F)(F)(F)F", "inchikey": "WMIYKQLTONQJES-UHFFFAOYSA-N", "seeAlso": "compound:6431", "altLabel": "perfluorethaan", "definition": "Hexafluorethaan is een kleurloos, geurloos gas. Het is relatief inert. Het mengsel is niet ontvlambaar en niet giftig, hoewel verstikking kan optreden als gevolg van verdringing van zuurstof. Bij langdurige blootstelling aan vuur of intense hitte kunnen de containers met geweld scheuren en wegschieten.", "inScheme": "conceptscheme:chemische_stof", "notation": "C2F6", "note": "Hexafluorethaan is een kleurloos, geurloos gas. Het is relatief inert. Het mengsel is niet ontvlambaar en niet giftig, hoewel verstikking kan optreden als gevolg van verdringing van zuurstof. Bij langdurige blootstelling aan vuur of intense hitte kunnen de containers met geweld scheuren en wegschieten.", "prefLabel": "hexafluorethaan" }, { "id": "concept:WMLPCIHUFDKWJU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "94593-91-6", "formula": "C15H19N5O7S", "inchi": "InChI=1S/C15H19N5O7S/c1-24-8-9-27-10-6-4-5-7-11(10)28(22,23)20-13(21)16-12-17-14(25-2)19-15(18-12)26-3/h4-7H,8-9H2,1-3H3,(H2,16,17,18,19,20,21)", "iupacName": "3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-[2-(2-methoxyethoxy)phenyl]sulfonylurea", "pubchem": "92420", "smiles": "COCCOC1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)OC)OC", "inchikey": "WMLPCIHUFDKWJU-UHFFFAOYSA-N", "seeAlso": "compound:92420", "inScheme": "conceptscheme:chemische_stof", "notation": "cinsfrn", "prefLabel": "cinosulfuron" }, { "id": "concept:WMOVHXAZOJBABW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "540-88-5", "formula": "C6H12O2", "inchi": "InChI=1S/C6H12O2/c1-5(7)8-6(2,3)4/h1-4H3", "iupacName": "tert-Butyl acetate", "pubchem": "10908", "smiles": "CC(=O)OC(C)(C)C", "inchikey": "WMOVHXAZOJBABW-UHFFFAOYSA-N", "seeAlso": "compound:10908", "altLabel": "tertiair-butylacetaat", "inScheme": "conceptscheme:chemische_stof", "notation": "ttC4yactt", "prefLabel": "t-butylacetaat" }, { "id": "concept:WMWTYOKRWGGJOA-ZHLGSTKJSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "80474-14-2", "formula": "C25H31F3O5S", "inchi": "InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16?,18+,19+,22+,23+,24+,25+/m1/s1", "iupacName": "[(6S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate", "pubchem": "54580", "smiles": "CCC(=O)OC1(C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C)C(=O)SCF", "inchikey": "WMWTYOKRWGGJOA-ZHLGSTKJSA-N", "seeAlso": "compound:54580", "inScheme": "conceptscheme:chemische_stof", "notation": "flutcsppont", "prefLabel": "fluticasonpropionaat" }, { "id": "concept:WMXCDAVJEZZYLT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "16528-55-5", "3374-16-1", "75-66-1" ], "formula": "C4H10S", "inchi": "InChI=1S/C4H10S/c1-4(2,3)5/h5H,1-3H3", "iupacName": "2-Methylpropane-2-thiol", "pubchem": "6387", "smiles": "CC(C)(C)S", "inchikey": "WMXCDAVJEZZYLT-UHFFFAOYSA-N", "seeAlso": "compound:6387", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1y2C3atol", "prefLabel": "2-methyl-2-propaanthiol" }, { "id": "concept:WMYVHJWZUUEZNE-ARWFNKCKSA-J", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "179472-55-0", "72-57-1" ], "formula": "C34H24N6Na4O14S4", "inchi": "InChI=1S/C34H28N6O14S4.4Na/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42;;;;/h3-14,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/b39-31+,40-32+;;;;", "iupacName": "tetrasodium (3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3,6-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate", "pubchem": "9562061", "smiles": "CC1=C(C=CC(=C1)C2=CC(=C(C=C2)NN=C3C(=CC4=C(C3=O)C(=CC(=C4)S(=O)(=O)[O-])N)S(=O)(=O)[O-])C)NN=C5C(=CC6=C(C5=O)C(=CC(=C6)S(=O)(=O)[O-])N)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]", "inchikey": "WMYVHJWZUUEZNE-ARWFNKCKSA-J", "seeAlso": "compound:9562061", "altLabel": "C.I. Direct Blue 14", "inScheme": "conceptscheme:chemische_stof", "notation": "cidbe14", "prefLabel": "c.i. direct blue 14" }, { "id": "concept:WNMLTOIDDCEBNY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "36065-30-2", "formula": "C10H9Br5O", "inchi": "InChI=1S/C10H9Br5O/c1-10(15,4-11)5-16-9-7(13)2-6(12)3-8(9)14/h2-3H,4-5H2,1H3", "iupacName": "1,3,5-Tribromo-2-(2,3-dibromo-2-methylpropoxy)benzene", "pubchem": "118274", "smiles": "CC(COC1=C(C=C(C=C1Br)Br)Br)(CBr)Br", "inchikey": "WNMLTOIDDCEBNY-UHFFFAOYSA-N", "seeAlso": "compound:118274", "inScheme": "conceptscheme:chemische_stof", "notation": "135TBr223DBr", "prefLabel": "1,3,5-tribroom-2-(2,3-dibroom-2-methylpropoxy)benzeen" }, { "id": "concept:WNTGYJSOUMFZEP-SSDOTTSWSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "16484-77-8", "formula": "C10H11ClO3", "inchi": "InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/t7-/m1/s1", "iupacName": "(2R)-2-(4-chloro-2-methylphenoxy)propanoic acid", "pubchem": "185588", "smiles": "CC1=C(C=CC(=C1)Cl)OC(C)C(=O)O", "inchikey": "WNTGYJSOUMFZEP-SSDOTTSWSA-N", "seeAlso": "compound:185588", "altLabel": "mecoprop-p", "inScheme": "conceptscheme:chemische_stof", "notation": "mecppP", "prefLabel": "mecoprop-P" }, { "id": "concept:WNTGYJSOUMFZEP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "7085-19-0", "93-65-2" ], "formula": "C10H11ClO3", "inchi": "InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)", "iupacName": "2-(4-Chloro-2-methylphenoxy)propanoic acid", "pubchem": "7153", "smiles": "CC1=C(C=CC(=C1)Cl)OC(C)C(=O)O", "inchikey": "WNTGYJSOUMFZEP-UHFFFAOYSA-N", "seeAlso": "compound:7153", "altLabel": "mecoprop (mcpp)", "closeMatch": [ "wise:CAS_7085-19-0", "concept:WNTGYJSOUMFZEP-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_7085-19-0", "concept:WNTGYJSOUMFZEP-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_7085-19-0", "concept:WNTGYJSOUMFZEP-UHFFFAOYSA-N" ], "notation": "MCPP", "prefLabel": "mecoprop", "semanticRelation": [ "wise:CAS_7085-19-0", "concept:WNTGYJSOUMFZEP-UHFFFAOYSA-N" ] }, { "id": "concept:WNVCMFHPRIBNCW-HTQZYQBOSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "55013-32-6", "formula": "C9H16O2", "inchi": "InChI=1S/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1", "iupacName": "(4R,5R)-5-butyl-4-methyloxolan-2-one", "pubchem": "41285", "smiles": "CCCCC1C(CC(=O)O1)C", "inchikey": "WNVCMFHPRIBNCW-HTQZYQBOSA-N", "seeAlso": "compound:41285", "altLabel": "cis-5-butyldihydro-4-methyl-2(3h)furanon", "inScheme": "conceptscheme:chemische_stof", "notation": "c5C4yH4C1y23", "prefLabel": "cis-5-butyldihydro-4-methyl-2(3H)furanon" }, { "id": "concept:WNYADZVDBIBLJJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "35884-45-8", "68374-63-0", "930-55-2" ], "formula": "C4H8N2O", "inchi": "InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2", "iupacName": "1-Nitrosopyrrolidine", "pubchem": "13591", "smiles": "C1CCN(C1)N=O", "inchikey": "WNYADZVDBIBLJJ-UHFFFAOYSA-N", "seeAlso": "compound:13591", "inScheme": "conceptscheme:chemische_stof", "notation": "NOprldne", "prefLabel": "nitropyrrolidine" }, { "id": "concept:WOWBFOBYOAGEEA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "80060-09-9", "formula": "C23H32N2OS", "inchi": "InChI=1S/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27)", "iupacName": "3-tert-butyl-1-[4-(phenoxy)-2,6-di(propan-2-yl)phenyl]thiourea", "pubchem": "91732", "smiles": "CC(C)C1=CC(=CC(=C1NC(=NC(C)(C)C)S)C(C)C)OC2=CC=CC=C2", "inchikey": "WOWBFOBYOAGEEA-UHFFFAOYSA-N", "seeAlso": "compound:91732", "inScheme": "conceptscheme:chemische_stof", "notation": "Dfturn", "prefLabel": "diafenthiuron" }, { "id": "concept:WOWHHFRSBJGXCM-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "112-02-7", "139272-33-6", "146909-27-5", "53023-95-3", "68002-63-1", "79728-63-5" ], "formula": "C19H42ClN", "inchi": "InChI=1S/C19H42N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H/q+1;/p-1", "iupacName": "hexadecyl-trimethylazanium chloride", "pubchem": "8154", "smiles": "CCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]", "inchikey": "WOWHHFRSBJGXCM-UHFFFAOYSA-M", "seeAlso": "compound:8154", "inScheme": "conceptscheme:chemische_stof", "notation": "C16ylTC1ylNH", "prefLabel": "hexadecyltrimethylammoniumchloride" }, { "id": "concept:WOZQBERUBLYCEG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1918-18-9", "formula": "C8H7Cl2NO2", "inchi": "InChI=1S/C8H7Cl2NO2/c1-13-8(12)11-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H,11,12)", "iupacName": "Methyl N-(3,4-dichlorophenyl)carbamate", "pubchem": "15969", "smiles": "COC(=O)NC1=CC(=C(C=C1)Cl)Cl", "inchikey": "WOZQBERUBLYCEG-UHFFFAOYSA-N", "seeAlso": "compound:15969", "inScheme": "conceptscheme:chemische_stof", "notation": "swep", "prefLabel": "swep" }, { "id": "concept:WPALTCMYPARVNV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "129558-76-5", "formula": "C21H22ClN3O2", "inchi": "InChI=1S/C21H22ClN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-7-11-17(12-8-15)27-16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,26)", "iupacName": "4-chloro-5-ethyl-2-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]pyrazole-3-carboxamide", "pubchem": "10110536", "smiles": "CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)OC3=CC=C(C=C3)C)C", "inchikey": "WPALTCMYPARVNV-UHFFFAOYSA-N", "seeAlso": "compound:10110536", "inScheme": "conceptscheme:chemische_stof", "notation": "tolfprd", "prefLabel": "tolfenpyrad" }, { "id": "concept:WPNHOHPRXXCPRA-TVXIRPTOSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "123997-26-2", "159628-36-1" ], "formula": "C49H73NO14", "inchi": "InChI=1S/C49H73NO14/c1-25(2)43-28(5)17-18-48(64-43)23-35-20-34(63-48)16-15-27(4)44(26(3)13-12-14-33-24-57-46-42(52)29(6)19-36(47(53)60-35)49(33,46)54)61-40-22-38(56-11)45(31(8)59-40)62-39-21-37(55-10)41(30(7)58-39)50-32(9)51/h12-15,17-19,25-26,28,30-31,34-46,52,54H,16,20-24H2,1-11H3,(H,50,51)/b13-12-,27-15-,33-14-/t26-,28-,30-,31-,34+,35-,36-,37+,38-,39-,40-,41+,42+,43+,44-,45+,46+,48+,49+/m0/s1", "iupacName": "N-[(2S,3R,4R,6S)-6-[(2S,3R,4S,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,10'Z,12'S,13'S,14'Z,16'Z,20'R,21'R,24'S)-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxo-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]acetamide", "pubchem": "6450531", "smiles": "CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)NC(=O)C)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O", "inchikey": "WPNHOHPRXXCPRA-TVXIRPTOSA-N", "seeAlso": "compound:6450531", "inScheme": "conceptscheme:chemische_stof", "notation": "epnmtn", "prefLabel": "eprinomectin" }, { "id": "concept:WPRAXAOJIODQJR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3637-01-2", "formula": "C10H12O", "inchi": "InChI=1S/C10H12O/c1-7-4-5-10(9(3)11)6-8(7)2/h4-6H,1-3H3", "iupacName": "1-(3,4-dimethylphenyl)ethanone", "pubchem": "77193", "smiles": "CC1=C(C=C(C=C1)C(=O)C)C", "inchikey": "WPRAXAOJIODQJR-UHFFFAOYSA-N", "seeAlso": "compound:77193", "inScheme": "conceptscheme:chemische_stof", "notation": "34DC1yactfnn", "prefLabel": "3,4-dimethylacetofenon" }, { "id": "concept:WPYCRFCQABTEKC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "101-90-6", "168331-52-0" ], "formula": "C12H14O4", "inchi": "InChI=1S/C12H14O4/c1-2-9(13-5-11-7-15-11)4-10(3-1)14-6-12-8-16-12/h1-4,11-12H,5-8H2", "iupacName": "2-[[3-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane", "pubchem": "7586", "smiles": "C1C(O1)COC2=CC(=CC=C2)OCC3CO3", "inchikey": "WPYCRFCQABTEKC-UHFFFAOYSA-N", "seeAlso": "compound:7586", "altLabel": "diglycidyl resorcinol ether (DGRE)", "inScheme": "conceptscheme:chemische_stof", "notation": "DGRE", "prefLabel": "diglycidyl resorcinol ether (dgre)" }, { "id": "concept:WPYMKLBDIGXBTP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "65-85-0", "8013-63-6" ], "formula": "C7H6O2", "inchi": "InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)", "iupacName": "benzoic acid", "pubchem": "243", "smiles": "C1=CC=C(C=C1)C(=O)O", "inchikey": "WPYMKLBDIGXBTP-UHFFFAOYSA-N", "seeAlso": "compound:243", "inScheme": "conceptscheme:chemische_stof", "notation": "benzezr", "prefLabel": "benzoezuur" }, { "id": "concept:WQAQPCDUOCURKW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "109-79-5", "23601-34-5", "32812-85-4" ], "formula": "C4H10S", "inchi": "InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3", "iupacName": "butane-1-thiol", "pubchem": "8012", "smiles": "CCCCS", "inchikey": "WQAQPCDUOCURKW-UHFFFAOYSA-N", "seeAlso": "compound:8012", "inScheme": "conceptscheme:chemische_stof", "notation": "1C4atol", "prefLabel": "1-butaanthiol" }, { "id": "concept:WQEPLUUGTLDZJY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1002-84-2", "formula": "C15H30O2", "inchi": "InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)", "iupacName": "Pentadecanoic acid", "pubchem": "13849", "smiles": "CCCCCCCCCCCCCCC(=O)O", "inchikey": "WQEPLUUGTLDZJY-UHFFFAOYSA-N", "seeAlso": "compound:13849", "inScheme": "conceptscheme:chemische_stof", "notation": "C15azr", "prefLabel": "pentadecaanzuur" }, { "id": "concept:WQLVFSAGQJTQCK-VKROHFNGSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "512-04-9", "formula": "C27H42O3", "inchi": "InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1", "iupacName": "(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol", "pubchem": "99474", "smiles": "CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1", "inchikey": "WQLVFSAGQJTQCK-VKROHFNGSA-N", "seeAlso": "compound:99474", "inScheme": "conceptscheme:chemische_stof", "notation": "diognn", "prefLabel": "diosgenin" }, { "id": "concept:WQNQTJSLPDZSDK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "80475-32-7", "formula": "C13H17F13N2O3S", "inchi": "InChI=1S/C13H17F13N2O3S/c1-27(2)5-3-6-28(29)32(30,31)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h28H,3-7H2,1-2H3", "iupacName": "3-dimethylamino-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propan-1-amine oxide", "pubchem": "157337", "smiles": "CN(C)CCC[NH+]([O-])S(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F", "inchikey": "WQNQTJSLPDZSDK-UHFFFAOYSA-N", "seeAlso": "compound:157337", "altLabel": "N-[3-(dimethyloxidoamino)propyl]-tridecafluoroctaansulfonamide", "inScheme": "conceptscheme:chemische_stof", "notation": "Capstone A (DPOSA)", "prefLabel": "n-[3-(dimethyloxidoamino)propyl]-tridecafluoroctaansulfonamide" }, { "id": "concept:WQOXQRCZOLPYPM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "624-92-0", "68920-64-9" ], "formula": "C2H6S2", "inchi": "InChI=1S/C2H6S2/c1-3-4-2/h1-2H3", "iupacName": "Methyldisulfanylmethane", "pubchem": "12232", "smiles": "CSSC", "inchikey": "WQOXQRCZOLPYPM-UHFFFAOYSA-N", "seeAlso": "compound:12232", "inScheme": "conceptscheme:chemische_stof", "notation": "DC1yDS", "prefLabel": "dimethyldisulfide" }, { "id": "concept:WQRCEBAZAUAUQC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "25059-80-7", "formula": "C11H10ClNO3S", "inchi": "InChI=1S/C11H10ClNO3S/c1-2-16-9(14)6-13-10-7(12)4-3-5-8(10)17-11(13)15/h3-5H,2,6H2,1H3", "iupacName": "ethyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate", "pubchem": "3034351", "smiles": "CCOC(=O)CN1C2=C(C=CC=C2Cl)SC1=O", "inchikey": "WQRCEBAZAUAUQC-UHFFFAOYSA-N", "seeAlso": "compound:3034351", "inScheme": "conceptscheme:chemische_stof", "notation": "benzlnC2y", "prefLabel": "benazolin-ethyl" }, { "id": "concept:WQYWHGOKYSMVFW-ZOKDRQBOSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "119791-41-2", "formula": "C97H146O26", "inchi": "InChI=1S/C49H74O13.C48H72O13/c1-11-26(3)44-29(6)18-19-48(62-44)24-36-22-35(61-48)17-16-28(5)43(27(4)14-13-15-34-25-55-46-41(50)30(7)20-37(47(52)58-36)49(34,46)53)59-39-21-33(12-2)45(32(9)57-39)60-40-23-38(54-10)42(51)31(8)56-40;1-11-32-20-38(56-31(9)44(32)59-39-22-37(53-10)41(50)30(8)55-39)58-43-26(4)13-12-14-33-24-54-45-40(49)29(7)19-36(48(33,45)52)46(51)57-35-21-34(16-15-27(43)5)60-47(23-35)18-17-28(6)42(61-47)25(2)3/h13-16,18-20,26-27,29,31-33,35-46,50-51,53H,11-12,17,21-25H2,1-10H3;12-15,17-19,25-26,28,30-32,34-45,49-50,52H,11,16,20-24H2,1-10H3/b14-13+,28-16+,34-15+;13-12+,27-15+,33-14+/t26-,27-,29-,31-,32-,33-,35+,36-,37-,38-,39-,40-,41+,42-,43-,44+,45-,46+,48+,49+;26-,28-,30-,31-,32-,34+,35-,36-,37-,38-,39-,40+,41-,42+,43-,44-,45+,47+,48+/m00/s1", "iupacName": "(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-12'-[(2R,4S,5R,6S)-4-ethyl-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-21',24'-dihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one;(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-12'-[(2R,4S,5R,6S)-4-ethyl-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one", "pubchem": "6440017", "smiles": "CCC1CC(OC(C1OC2CC(C(C(O2)C)O)OC)C)OC3C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)OC6CC(CC=C3C)OC7(C6)C=CC(C(O7)C(C)C)C)O)C.CCC1CC(OC(C1OC2CC(C(C(O2)C)O)OC)C)OC3C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)OC6CC(CC=C3C)OC7(C6)C=CC(C(O7)C(C)CC)C)O)C", "inchikey": "WQYWHGOKYSMVFW-ZOKDRQBOSA-N", "seeAlso": "compound:6440017", "inScheme": "conceptscheme:chemische_stof", "notation": "emmtn", "prefLabel": "emamectin" }, { "id": "concept:WQZGKKKJIJFFOK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10257-28-0", "2280-44-6", "26655-34-5", "3458-28-4", "39392-65-9", "50-99-7", "579-36-2", "59-23-4", "6038-51-3", "921-60-8" ], "formula": "C6H12O6", "inchi": "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2", "iupacName": "6-(hydroxymethyl)oxane-2,3,4,5-tetrol", "pubchem": "206", "smiles": "C(C1C(C(C(C(O1)O)O)O)O)O", "inchikey": "WQZGKKKJIJFFOK-UHFFFAOYSA-N", "seeAlso": "compound:206", "inScheme": "conceptscheme:chemische_stof", "notation": "glucse", "prefLabel": "glucose" }, { "id": "concept:WRAGCBBWIYQMRF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1124-53-4", "formula": "C8H15NO", "inchi": "InChI=1S/C8H15NO/c1-7(10)9-8-5-3-2-4-6-8/h8H,2-6H2,1H3,(H,9,10)", "iupacName": "N-Cyclohexylacetamide", "pubchem": "14301", "smiles": "CC(=O)NC1CCCCC1", "inchikey": "WRAGCBBWIYQMRF-UHFFFAOYSA-N", "seeAlso": "compound:14301", "altLabel": "n-cyclohexylacetamide", "inScheme": "conceptscheme:chemische_stof", "notation": "NccC6yacAd", "prefLabel": "N-cyclohexylacetamide" }, { "id": "concept:WRMNZCZEMHIOCP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1321-27-3", "60-12-8" ], "formula": "C8H10O", "inchi": "InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2", "iupacName": "2-PHENYLETHANOL", "pubchem": "6054", "smiles": "C1=CC=C(C=C1)CCO", "inchikey": "WRMNZCZEMHIOCP-UHFFFAOYSA-N", "seeAlso": "compound:6054", "inScheme": "conceptscheme:chemische_stof", "notation": "1Fy2C2ol", "prefLabel": "1-fenyl-2-ethanol" }, { "id": "concept:WRPIRSINYZBGPK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "124495-18-7", "formula": "C15H8Cl2FNO", "inchi": "InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H", "iupacName": "5,7-dichloro-4-(4-fluorophenoxy)quinoline", "pubchem": "3391107", "smiles": "C1=CC(=CC=C1OC2=C3C(=CC(=CC3=NC=C2)Cl)Cl)F", "inchikey": "WRPIRSINYZBGPK-UHFFFAOYSA-N", "seeAlso": "compound:3391107", "closeMatch": [ "wise:CAS_124495-18-7", "concept:WRPIRSINYZBGPK-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_124495-18-7", "concept:WRPIRSINYZBGPK-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_124495-18-7", "concept:WRPIRSINYZBGPK-UHFFFAOYSA-N" ], "notation": "quinoxfn", "prefLabel": "quinoxyfen", "semanticRelation": [ "wise:CAS_124495-18-7", "concept:WRPIRSINYZBGPK-UHFFFAOYSA-N" ] }, { "id": "concept:WRYLYDPHFGVWKC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1336-05-6", "28219-82-1", "562-74-3" ], "formula": "C10H18O", "inchi": "InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3", "iupacName": "4-methyl-1-propan-2-ylcyclohex-3-en-1-ol", "pubchem": "11230", "smiles": "CC1=CCC(CC1)(C(C)C)O", "inchikey": "WRYLYDPHFGVWKC-UHFFFAOYSA-N", "seeAlso": "compound:11230", "inScheme": "conceptscheme:chemische_stof", "notation": "4terpnol", "prefLabel": "4-terpineol" }, { "id": "concept:WRZOMWDJOLIVQP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "95-79-4", "formula": "C7H8ClN", "inchi": "InChI=1S/C7H8ClN/c1-5-2-3-6(8)4-7(5)9/h2-4H,9H2,1H3", "iupacName": "5-Chloro-2-methylaniline", "pubchem": "7260", "smiles": "CC1=C(C=C(C=C1)Cl)N", "inchikey": "WRZOMWDJOLIVQP-UHFFFAOYSA-N", "seeAlso": "compound:7260", "inScheme": "conceptscheme:chemische_stof", "notation": "5Cl2C1yAn", "prefLabel": "5-chloor-2-methylaniline" }, { "id": "concept:WSABLXKFAPKFSO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "5336-24-3", "formula": "C9H20N2O", "inchi": "InChI=1S/C9H20N2O/c1-8(2,3)10-7(12)11-9(4,5)6/h1-6H3,(H2,10,11,12)", "iupacName": "1,3-ditert-butylurea", "pubchem": "21420", "smiles": "CC(C)(C)NC(=O)NC(C)(C)C", "inchikey": "WSABLXKFAPKFSO-UHFFFAOYSA-N", "seeAlso": "compound:21420", "altLabel": "N,N'-bis(1,1-dimethylethyl)ureum", "inScheme": "conceptscheme:chemische_stof", "notation": "NNb11DC1yC2y", "prefLabel": "n,n'-bis(1,1-dimethylethyl)ureum" }, { "id": "concept:WSEQXVZVJXJVFP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "59729-33-8", "formula": "C20H21FN2O", "inchi": "InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3", "iupacName": "1-(3-dimethylaminopropyl)-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile", "pubchem": "2771", "smiles": "CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F", "inchikey": "WSEQXVZVJXJVFP-UHFFFAOYSA-N", "seeAlso": "compound:2771", "inScheme": "conceptscheme:chemische_stof", "notation": "citlpm", "prefLabel": "citalopram" }, { "id": "concept:WSFSSNUMVMOOMR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "112068-71-0", "12795-06-1", "30525-89-4", "50-00-0", "53026-80-5", "8005-38-7", "8006-07-3", "8013-13-6" ], "formula": "CH2O", "inchi": "InChI=1S/CH2O/c1-2/h1H2", "iupacName": "FORMALDEHYDE", "pubchem": "712", "smiles": "C=O", "inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N", "comment": [ "VLAR II bijl. 4.4.2", "VLAR III (D3, diverse art)", "VLAR II (D5, diverse art)" ], "seeAlso": "compound:712", "altLabel": [ "formaldehyde", "paraformaldehyde" ], "closeMatch": [ "wise:CAS_50-00-0", "concept:WSFSSNUMVMOOMR-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_50-00-0", "concept:WSFSSNUMVMOOMR-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_50-00-0", "concept:WSFSSNUMVMOOMR-UHFFFAOYSA-N" ], "notation": [ "C1al", "parfAh" ], "prefLabel": "methanal (formaldehyde)", "semanticRelation": [ "wise:CAS_50-00-0", "concept:WSFSSNUMVMOOMR-UHFFFAOYSA-N" ] }, { "id": "concept:WSJBSKRPKADYRQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1672-58-8", "formula": "C12H13N3O2", "inchi": "InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)", "iupacName": "N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)formamide", "pubchem": "72666", "smiles": "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC=O", "inchikey": "WSJBSKRPKADYRQ-UHFFFAOYSA-N", "seeAlso": "compound:72666", "inScheme": "conceptscheme:chemische_stof", "notation": "4formAoatprn", "prefLabel": "4-formylaminoantipyrine" }, { "id": "concept:WSLDOOZREJYCGB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "107-06-2", "52399-93-6", "7572-29-4" ], "formula": "C2H4Cl2", "inchi": "InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2", "iupacName": "['1,2-dichloroethane', '1,2-dichloroethyne']", "pubchem": "11", "smiles": "C(CCl)Cl", "inchikey": "WSLDOOZREJYCGB-UHFFFAOYSA-N", "comment": [ "VLAR II bijl. 4.4.2", "VLAR III (D3)", "VLAR II Art. 5.7.1.4/Art. 5.7.7.1" ], "seeAlso": "compound:11", "altLabel": "1,2-dichloorethaan (edc)", "closeMatch": [ "wise:CAS_107-06-2", "concept:WSLDOOZREJYCGB-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_107-06-2", "concept:WSLDOOZREJYCGB-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_107-06-2", "concept:WSLDOOZREJYCGB-UHFFFAOYSA-N" ], "notation": "12DClC2a", "prefLabel": "1,2-dichloorethaan", "semanticRelation": [ "wise:CAS_107-06-2", "concept:WSLDOOZREJYCGB-UHFFFAOYSA-N" ] }, { "id": "concept:WSORODGWGUUOBO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1634-78-2", "formula": "C10H19O7PS", "inchi": "InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3", "iupacName": "['(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-hydroxy-dimethoxyphosphanium', 'diethyl 2-dimethoxyphosphorylsulfanylbutanedioate']", "pubchem": "15415", "smiles": "CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC", "inchikey": "WSORODGWGUUOBO-UHFFFAOYSA-N", "seeAlso": "compound:15415", "inScheme": "conceptscheme:chemische_stof", "notation": "malOon", "prefLabel": "malaoxon" }, { "id": "concept:WSPOMRSOLSGNFJ-AUWJEWJLSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "113-59-7", "formula": "C18H18ClNS", "inchi": "InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7-", "iupacName": "(3Z)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine", "pubchem": "667467", "smiles": "CN(C)CCC=C1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl", "inchikey": "WSPOMRSOLSGNFJ-AUWJEWJLSA-N", "seeAlso": "compound:667467", "inScheme": "conceptscheme:chemische_stof", "notation": "Clptxne", "prefLabel": "chloorprothixene" }, { "id": "concept:WSSMOXHYUFMBLS-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "13478-10-9", "7758-94-3" ], "formula": "Cl2FeH8O4", "inchi": "InChI=1S/2ClH.Fe.4H2O/h2*1H;;4*1H2/q;;+2;;;;/p-2", "iupacName": "iron(2+);dichloride;tetrahydrate", "pubchem": "26063", "smiles": "O.O.O.O.[Cl-].[Cl-].[Fe+2]", "inchikey": "WSSMOXHYUFMBLS-UHFFFAOYSA-L", "seeAlso": "compound:26063", "altLabel": "ijzer(II)chloride", "inScheme": "conceptscheme:chemische_stof", "notation": "FeCl2", "prefLabel": "ijzer(ii)chloride" }, { "id": "concept:WSSSPWUEQFSQQG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "25068-26-2", "44390-46-7", "691-37-2" ], "formula": "C6H12", "inchi": "InChI=1S/C6H12/c1-4-5-6(2)3/h4,6H,1,5H2,2-3H3", "iupacName": "4-Methylpent-1-ene", "pubchem": "12724", "smiles": "CC(C)CC=C", "inchikey": "WSSSPWUEQFSQQG-UHFFFAOYSA-N", "seeAlso": "compound:12724", "inScheme": "conceptscheme:chemische_stof", "notation": "4C1y1C5e", "prefLabel": "4-methyl-1-penteen" }, { "id": "concept:WSWCOQWTEOXDQX-MQQKCMAXSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "110-44-1", "22500-92-1", "5309-56-8", "91751-55-2" ], "formula": "C6H8O2", "inchi": "InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+", "iupacName": "['Hexa-2,4-dienoic acid', '(4E)-hexa-2,4-dienoic acid']", "pubchem": "643460", "smiles": "CC=CC=CC(=O)O", "inchikey": "WSWCOQWTEOXDQX-MQQKCMAXSA-N", "seeAlso": "compound:643460", "inScheme": "conceptscheme:chemische_stof", "notation": "sorbnzr", "prefLabel": "sorbinezuur" }, { "id": "concept:WTEOIRVLGSZEPR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "109704-87-2", "155123-44-7", "15875-25-9", "20654-88-0", "372-85-0", "7637-07-2" ], "formula": "BF3", "inchi": "InChI=1S/BF3/c2-1(3)4", "iupacName": "Trifluoroborane", "pubchem": "6356", "smiles": "B(F)(F)F", "inchikey": "WTEOIRVLGSZEPR-UHFFFAOYSA-N", "seeAlso": "compound:6356", "inScheme": "conceptscheme:chemische_stof", "notation": "BTF", "prefLabel": "boortrifluoride" }, { "id": "concept:WTEVQBCEXWBHNA-JXMROGBWSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "141-27-5", "37350-34-8", "5392-40-5", "8022-94-4", "96680-15-8" ], "formula": "C10H16O", "inchi": "InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+", "iupacName": "['(2E)-3,7-dimethylocta-2,6-dienal', '3,7-dimethylocta-2,6-dienal']", "pubchem": "638011", "smiles": "CC(=CCCC(=CC=O)C)C", "inchikey": "WTEVQBCEXWBHNA-JXMROGBWSA-N", "seeAlso": "compound:638011", "inScheme": "conceptscheme:chemische_stof", "notation": "citl", "prefLabel": "citral" }, { "id": "concept:WTKZEGDFNFYCGP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "116421-36-4", "288-13-1", "53153-43-8" ], "formula": "C3H4N2", "inchi": "InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)", "iupacName": "1H-Pyrazole", "pubchem": "1048", "smiles": "C1=CNN=C1", "inchikey": "WTKZEGDFNFYCGP-UHFFFAOYSA-N", "seeAlso": "compound:1048", "inScheme": "conceptscheme:chemische_stof", "notation": "pyrzl", "prefLabel": "pyrazol" }, { "id": "concept:WTLBZVNBAKMVDP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "119166-98-2", "19040-50-7", "31227-66-4", "78-51-3" ], "formula": "C18H39O7P", "inchi": "InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3", "iupacName": "Tris(2-butoxyethyl) phosphate", "pubchem": "6540", "smiles": "CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC", "inchikey": "WTLBZVNBAKMVDP-UHFFFAOYSA-N", "seeAlso": "compound:6540", "altLabel": "tris(2-butoxyethyl)fosfaat", "inScheme": "conceptscheme:chemische_stof", "notation": "tris2C4oxC2y", "prefLabel": "tributoxyethylfosfaat" }, { "id": "concept:WUAPFZMCVAUBPE-IGMARMGPSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14998-63-1", "formula": "Re", "inchi": "InChI=1S/Re/i1+0", "iupacName": "rhenium-186", "pubchem": "161105", "smiles": "[Re]", "inchikey": "WUAPFZMCVAUBPE-IGMARMGPSA-N", "seeAlso": "compound:161105", "inScheme": "conceptscheme:chemische_stof", "notation": "Re186", "prefLabel": "rhenium 186" }, { "id": "concept:WUAPFZMCVAUBPE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "22541-28-2", "7440-15-5" ], "formula": "Re", "inchi": "InChI=1S/Re", "iupacName": "RHENIUM", "pubchem": "23947", "smiles": "[Re]", "inchikey": "WUAPFZMCVAUBPE-UHFFFAOYSA-N", "seeAlso": "compound:23947", "inScheme": "conceptscheme:chemische_stof", "notation": "Re", "prefLabel": "renium" }, { "id": "concept:WUOACPNHFRMFPN-VIFPVBQESA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "7785-53-7", "98-55-5" ], "formula": "C10H18O", "inchi": "InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m0/s1", "iupacName": "2-[(1R)-4-methyl-1-cyclohex-3-enyl]propan-2-ol", "pubchem": "442501", "smiles": "CC1=CCC(CC1)C(C)(C)O", "inchikey": "WUOACPNHFRMFPN-VIFPVBQESA-N", "seeAlso": "compound:442501", "inScheme": "conceptscheme:chemische_stof", "notation": "aterpnol", "prefLabel": "alfa-terpineol" }, { "id": "concept:WUOBERCRSABHOT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "117011-47-9", "73063-67-9", "7440-36-0" ], "formula": "Sb2", "inchi": "InChI=1S/2Sb", "iupacName": "stibanylidynestibane", "pubchem": "23967", "smiles": "[Sb]#[Sb]", "inchikey": "WUOBERCRSABHOT-UHFFFAOYSA-N", "comment": [ "VLAR II (D5) 'antimoon en antimoonverbindingen, uitgedrukt als antimoon (Sb)' en 'antimoon en antimoonverbindingen, uitgedrukt als Sb'", "VLAR II bijl. 4.4.2 'antimoon en zijn verbindingen, uitgedrukt in Sb'", "VLAR III (D3) 'antimoon en antimoonverbindingen, uitgedrukt in Antimoon (Sb)'", "VLAR III (D3) 'antimoon'", "VLAR III (D3, diverse art) 'Sb'" ], "seeAlso": "compound:23967", "altLabel": "Antimoon (Sb)", "closeMatch": [ "wise:CAS_7440-36-0", "concept:WUOBERCRSABHOT-UHFFFAOYSA-N" ], "definition": "antimoon en antimoonverbindingen, uitgedrukt als antimoon (Sb)", "exactMatch": [ "wise:CAS_7440-36-0", "concept:WUOBERCRSABHOT-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_7440-36-0", "concept:WUOBERCRSABHOT-UHFFFAOYSA-N" ], "notation": "Sb", "note": "antimoon en antimoonverbindingen, uitgedrukt als antimoon (Sb)", "prefLabel": "antimoon", "semanticRelation": [ "wise:CAS_7440-36-0", "concept:WUOBERCRSABHOT-UHFFFAOYSA-N" ] }, { "id": "concept:WURBVZBTWMNKQT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "43121-43-3", "93779-51-2" ], "formula": "C14H16ClN3O2", "inchi": "InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3", "iupacName": "1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one", "pubchem": "39385", "smiles": "CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl", "inchikey": "WURBVZBTWMNKQT-UHFFFAOYSA-N", "seeAlso": "compound:39385", "inScheme": "conceptscheme:chemische_stof", "notation": "Tadmfn", "prefLabel": "triadimefon" }, { "id": "concept:WURGXGVFSMYFCG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1085-98-9", "12698-56-5", "56590-61-5", "79235-99-7", "90416-56-1" ], "formula": "C9H11Cl2FN2O2S2", "inchi": "InChI=1S/C9H11Cl2FN2O2S2/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3", "iupacName": "N-(dichloro-fluoromethyl)sulfanyl-N-(dimethylsulfamoyl)aniline", "pubchem": "14145", "smiles": "CN(C)S(=O)(=O)N(C1=CC=CC=C1)SC(F)(Cl)Cl", "inchikey": "WURGXGVFSMYFCG-UHFFFAOYSA-N", "seeAlso": "compound:14145", "inScheme": "conceptscheme:chemische_stof", "notation": "Dcfande", "prefLabel": "dichlofluanide" }, { "id": "concept:WUYJXWRFOUCHEB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "6334-11-8", "88-05-1" ], "formula": "C9H14ClN", "inchi": "InChI=1S/C9H13N.ClH/c1-6-4-7(2)9(10)8(3)5-6;/h4-5H,10H2,1-3H3;1H", "iupacName": "(2,4,6-trimethylphenyl)azanium chloride", "pubchem": "22796", "smiles": "CC1=CC(=C(C(=C1)C)[NH3+])C.[Cl-]", "inchikey": "WUYJXWRFOUCHEB-UHFFFAOYSA-N", "seeAlso": "compound:22796", "inScheme": "conceptscheme:chemische_stof", "notation": "246TC1yAn", "prefLabel": "2,4,6-trimethylaniline" }, { "id": "concept:WVDDGKGOMKODPV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "100-51-6", "1336-27-2", "185532-71-2" ], "formula": "C7H8O", "inchi": "InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2", "iupacName": "phenylmethanol", "pubchem": "244", "smiles": "C1=CC=C(C=C1)CO", "inchikey": "WVDDGKGOMKODPV-UHFFFAOYSA-N", "seeAlso": "compound:244", "inScheme": "conceptscheme:chemische_stof", "notation": "aHOxTol", "prefLabel": "alfa-hydroxytolueen" }, { "id": "concept:WVLBCYQITXONBZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "512-56-1", "91316-44-8" ], "formula": "C3H9O4P", "inchi": "InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3", "iupacName": "['hydroxy-trimethoxyphosphanium', 'Trimethyl phosphate']", "pubchem": "10541", "smiles": "COP(=O)(OC)OC", "inchikey": "WVLBCYQITXONBZ-UHFFFAOYSA-N", "seeAlso": "compound:10541", "inScheme": "conceptscheme:chemische_stof", "notation": "TC1yPO4", "prefLabel": "trimethylfosfaat" }, { "id": "concept:WVQBLGZPHOPPFO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "51218-45-2", "55762-76-0", "63150-68-5", "82535-90-8", "94449-58-8" ], "formula": "C15H22ClNO2", "inchi": "InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3", "iupacName": "2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide", "pubchem": "4169", "smiles": "CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C", "inchikey": "WVQBLGZPHOPPFO-UHFFFAOYSA-N", "seeAlso": "compound:4169", "altLabel": "metolachloor", "closeMatch": [ "wise:CAS_51218-45-2", "concept:WVQBLGZPHOPPFO-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_51218-45-2", "concept:WVQBLGZPHOPPFO-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_51218-45-2", "concept:WVQBLGZPHOPPFO-UHFFFAOYSA-N" ], "notation": "metlCl", "prefLabel": "metolachlor", "semanticRelation": [ "wise:CAS_51218-45-2", "concept:WVQBLGZPHOPPFO-UHFFFAOYSA-N" ] }, { "id": "concept:WVYWICLMDOOCFB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "108-11-2", "20281-88-3", "40747-85-1", "72847-31-5" ], "formula": "C6H14O", "inchi": "InChI=1S/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3", "iupacName": "4-Methylpentan-2-ol", "pubchem": "7910", "smiles": "CC(C)CC(C)O", "inchikey": "WVYWICLMDOOCFB-UHFFFAOYSA-N", "seeAlso": "compound:7910", "inScheme": "conceptscheme:chemische_stof", "notation": "4C1y2C5ol", "prefLabel": "4-methyl-2-pentanol" }, { "id": "concept:WWGQHTJIFOQAOC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "933-78-8", "formula": "C6H3Cl3O", "inchi": "InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(9)5(10)2-3/h1-2,10H", "iupacName": "2,3,5-TRICHLOROPHENOL", "pubchem": "13619", "smiles": "C1=C(C=C(C(=C1O)Cl)Cl)Cl", "inchikey": "WWGQHTJIFOQAOC-UHFFFAOYSA-N", "seeAlso": "compound:13619", "closeMatch": [ "wise:CAS_933-78-8", "concept:WWGQHTJIFOQAOC-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_933-78-8", "concept:WWGQHTJIFOQAOC-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_933-78-8", "concept:WWGQHTJIFOQAOC-UHFFFAOYSA-N" ], "notation": "235TClFol", "prefLabel": "2,3,5-trichloorfenol", "semanticRelation": [ "wise:CAS_933-78-8", "concept:WWGQHTJIFOQAOC-UHFFFAOYSA-N" ] }, { "id": "concept:WWGUMAYGTYQSGA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "581-40-8", "formula": "C12H12", "inchi": "InChI=1S/C12H12/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h3-8H,1-2H3", "iupacName": "2,3-Dimethylnaphthalene", "pubchem": "11386", "smiles": "CC1=CC2=CC=CC=C2C=C1C", "inchikey": "WWGUMAYGTYQSGA-UHFFFAOYSA-N", "seeAlso": "compound:11386", "inScheme": "conceptscheme:chemische_stof", "notation": "23DC1yNaf", "prefLabel": "2,3-dimethylnaftaleen" }, { "id": "concept:WWJZWCUNLNYYAU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "3383-96-8", "53320-58-4" ], "formula": "C16H20O6P2S3", "inchi": "InChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3", "iupacName": "[4-(4-dimethoxyphosphinothioyloxyphenyl)sulfanylphenoxy]-dimethoxy-sulfanylidenephosphorane", "pubchem": "5392", "smiles": "COP(=S)(OC)OC1=CC=C(C=C1)SC2=CC=C(C=C2)OP(=S)(OC)OC", "inchikey": "WWJZWCUNLNYYAU-UHFFFAOYSA-N", "seeAlso": "compound:5392", "inScheme": "conceptscheme:chemische_stof", "notation": "temfs", "prefLabel": "temefos" }, { "id": "concept:WWRCMNKATXZARA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1329-98-2", "25155-15-1", "40356-70-5", "527-84-4", "52857-36-0", "8023-69-6" ], "formula": "C10H14", "inchi": "InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3", "iupacName": "1-methyl-2-propan-2-ylbenzene", "pubchem": "10703", "smiles": "CC1=CC=CC=C1C(C)C", "inchikey": "WWRCMNKATXZARA-UHFFFAOYSA-N", "seeAlso": "compound:10703", "inScheme": "conceptscheme:chemische_stof", "notation": "1C1y21C1yC2y", "prefLabel": "1-methyl-2-(1-methylethyl)-benzeen (o-cymeen)" }, { "id": "concept:WWYNJERNGUHSAO-XUDSTZEESA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "121714-72-5", "4222-79-1", "6533-00-2", "797-62-6", "797-63-7" ], "formula": "C21H28O2", "inchi": "InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1", "iupacName": "(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one", "pubchem": "13109", "smiles": "CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34", "inchikey": "WWYNJERNGUHSAO-XUDSTZEESA-N", "seeAlso": "compound:13109", "inScheme": "conceptscheme:chemische_stof", "notation": "levngsl", "prefLabel": "levonorgestrel" }, { "id": "concept:WWZKQHOCKIZLMA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "124-07-2", "18312-04-4", "68937-74-6" ], "formula": "C8H16O2", "inchi": "InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)", "iupacName": "octanoic acid", "pubchem": "379", "smiles": "CCCCCCCC(=O)O", "inchikey": "WWZKQHOCKIZLMA-UHFFFAOYSA-N", "seeAlso": "compound:379", "inScheme": "conceptscheme:chemische_stof", "notation": "C8azr", "prefLabel": "octaanzuur" }, { "id": "concept:WXCMHFPAUCOJIG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "81-14-1", "formula": "C14H18N2O5", "inchi": "InChI=1S/C14H18N2O5/c1-7-10(9(3)17)8(2)13(16(20)21)11(14(4,5)6)12(7)15(18)19/h1-6H3", "iupacName": "1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone", "pubchem": "6669", "smiles": "CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)C(=O)C", "inchikey": "WXCMHFPAUCOJIG-UHFFFAOYSA-N", "seeAlso": "compound:6669", "inScheme": "conceptscheme:chemische_stof", "notation": "muskketn", "prefLabel": "musk keton" }, { "id": "concept:WXFWXFIWDGJRSC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "332-77-4", "formula": "C6H10O3", "inchi": "InChI=1S/C6H10O3/c1-7-5-3-4-6(8-2)9-5/h3-6H,1-2H3", "iupacName": "2,5-DIMETHOXY-2,5-DIHYDROFURAN", "pubchem": "78974", "smiles": "COC1C=CC(O1)OC", "inchikey": "WXFWXFIWDGJRSC-UHFFFAOYSA-N", "seeAlso": "compound:78974", "inScheme": "conceptscheme:chemische_stof", "notation": "25DHOx25DC1o", "prefLabel": "2,5-dihydro-2,5-dimethoxyfuran" }, { "id": "concept:WXNZTHHGJRFXKQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "106-48-9", "formula": "C6H5ClO", "inchi": "InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H", "iupacName": "4-Chlorophenol", "pubchem": "4684", "smiles": "C1=CC(=CC=C1O)Cl", "inchikey": "WXNZTHHGJRFXKQ-UHFFFAOYSA-N", "seeAlso": "compound:4684", "closeMatch": [ "wise:CAS_106-48-9", "concept:WXNZTHHGJRFXKQ-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_106-48-9", "concept:WXNZTHHGJRFXKQ-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_106-48-9", "concept:WXNZTHHGJRFXKQ-UHFFFAOYSA-N" ], "notation": "4ClFol", "prefLabel": "4-chloorfenol", "semanticRelation": [ "wise:CAS_106-48-9", "concept:WXNZTHHGJRFXKQ-UHFFFAOYSA-N" ] }, { "id": "concept:WXNZYYXXILQTKX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "16709-30-1", "formula": "C12H13NO4", "inchi": "InChI=1S/C12H13NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6H,1-3H3,(H,13,15)", "iupacName": "(2,2-dimethyl-3-oxo-1-benzofuran-7-yl) N-methylcarbamate", "pubchem": "27999", "smiles": "CC1(C(=O)C2=C(O1)C(=CC=C2)OC(=O)NC)C", "inchikey": "WXNZYYXXILQTKX-UHFFFAOYSA-N", "seeAlso": "compound:27999", "inScheme": "conceptscheme:chemische_stof", "notation": "3ketcbfrn", "prefLabel": "3-ketocarbofuraan" }, { "id": "concept:WXTMDXOMEHJXQO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "490-79-9", "formula": "C7H6O4", "inchi": "InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)", "iupacName": "2,5-Dihydroxybenzoic acid", "pubchem": "3469", "smiles": "C1=CC(=C(C=C1O)C(=O)O)O", "inchikey": "WXTMDXOMEHJXQO-UHFFFAOYSA-N", "seeAlso": "compound:3469", "inScheme": "conceptscheme:chemische_stof", "notation": "gentsnzr", "prefLabel": "gentisinezuur" }, { "id": "concept:WXWCDTXEKCVRRO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "120-71-8", "formula": "C8H11NO", "inchi": "InChI=1S/C8H11NO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,9H2,1-2H3", "iupacName": "2-Methoxy-5-methylaniline", "pubchem": "8445", "smiles": "CC1=CC(=C(C=C1)OC)N", "inchikey": "WXWCDTXEKCVRRO-UHFFFAOYSA-N", "seeAlso": "compound:8445", "inScheme": "conceptscheme:chemische_stof", "notation": "5C1yoansdne", "prefLabel": "5-methyl-o-anisidine" }, { "id": "concept:WXZOXVVKILCOPG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "137-89-3", "formula": "C24H38O4", "inchi": "InChI=1S/C24H38O4/c1-5-9-12-19(7-3)17-27-23(25)21-14-11-15-22(16-21)24(26)28-18-20(8-4)13-10-6-2/h11,14-16,19-20H,5-10,12-13,17-18H2,1-4H3", "iupacName": "bis(2-ethylhexyl) benzene-1,3-dicarboxylate", "pubchem": "8733", "smiles": "CCCCC(CC)COC(=O)C1=CC(=CC=C1)C(=O)OCC(CC)CCCC", "inchikey": "WXZOXVVKILCOPG-UHFFFAOYSA-N", "seeAlso": "compound:8733", "inScheme": "conceptscheme:chemische_stof", "notation": "bis2C2yC6yEs", "prefLabel": "bis(2-ethylhexyl)ester 1,3-benzeendicarbonzuur" }, { "id": "concept:WXZVAROIGSFCFJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15299-99-7", "formula": "C17H21NO2", "inchi": "InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3", "iupacName": "N,N-diethyl-2-naphthalen-1-yloxypropanamide", "pubchem": "27189", "smiles": "CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21", "inchikey": "WXZVAROIGSFCFJ-UHFFFAOYSA-N", "seeAlso": "compound:27189", "inScheme": "conceptscheme:chemische_stof", "notation": "nappAd", "prefLabel": "napropamide" }, { "id": "concept:WYEHFWKAOXOVJD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "83164-33-4", "formula": "C19H11F5N2O2", "inchi": "InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)", "iupacName": "N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide", "pubchem": "91735", "smiles": "C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F", "inchikey": "WYEHFWKAOXOVJD-UHFFFAOYSA-N", "seeAlso": "compound:91735", "closeMatch": [ "wise:CAS_83164-33-4", "concept:WYEHFWKAOXOVJD-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_83164-33-4", "concept:WYEHFWKAOXOVJD-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_83164-33-4", "concept:WYEHFWKAOXOVJD-UHFFFAOYSA-N" ], "notation": "Dffncn", "prefLabel": "diflufenican", "semanticRelation": [ "wise:CAS_83164-33-4", "concept:WYEHFWKAOXOVJD-UHFFFAOYSA-N" ] }, { "id": "concept:WYEMLYFITZORAB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "188425-85-6", "formula": "C18H12Cl2N2O", "inchi": "InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)", "iupacName": "2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide", "pubchem": "213013", "smiles": "C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl", "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N", "seeAlso": "compound:213013", "inScheme": "conceptscheme:chemische_stof", "notation": "boscld", "prefLabel": "boscalid" }, { "id": "concept:WYKYKTKDBLFHCY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1698-60-8", "58858-18-7" ], "formula": "C10H8ClN3O", "inchi": "InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2", "iupacName": "5-amino-4-chloro-2-phenylpyridazin-3-one", "pubchem": "15546", "smiles": "C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Cl", "inchikey": "WYKYKTKDBLFHCY-UHFFFAOYSA-N", "seeAlso": "compound:15546", "altLabel": "chloridazon", "closeMatch": [ "wise:CAS_1698-60-8", "concept:WYKYKTKDBLFHCY-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_1698-60-8", "concept:WYKYKTKDBLFHCY-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_1698-60-8", "concept:WYKYKTKDBLFHCY-UHFFFAOYSA-N" ], "notation": "Clidzn", "prefLabel": "chloridazon (pyrazon)", "semanticRelation": [ "wise:CAS_1698-60-8", "concept:WYKYKTKDBLFHCY-UHFFFAOYSA-N" ] }, { "id": "concept:WYMSBXTXOHUIGT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "311-45-5", "formula": "C10H14NO6P", "inchi": "InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3", "iupacName": "diethyl (4-nitrophenyl) phosphate", "pubchem": "9395", "smiles": "CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]", "inchikey": "WYMSBXTXOHUIGT-UHFFFAOYSA-N", "seeAlso": "compound:9395", "inScheme": "conceptscheme:chemische_stof", "notation": "paroonC2y", "prefLabel": "paraoxon-ethyl" }, { "id": "concept:WYUIWKFIFOJVKW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "95-75-0", "formula": "C7H6Cl2", "inchi": "InChI=1S/C7H6Cl2/c1-5-2-3-6(8)7(9)4-5/h2-4H,1H3", "iupacName": "1,2-dichloro-4-methylbenzene", "pubchem": "7256", "smiles": "CC1=CC(=C(C=C1)Cl)Cl", "inchikey": "WYUIWKFIFOJVKW-UHFFFAOYSA-N", "seeAlso": "compound:7256", "inScheme": "conceptscheme:chemische_stof", "notation": "34DClTol", "prefLabel": "3,4-dichloortolueen" }, { "id": "concept:WYURNTSHIVDZCO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "109-99-9", "24979-97-3", "77392-70-2" ], "formula": "C4H8O", "inchi": "InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2", "iupacName": "Oxolane", "pubchem": "8028", "smiles": "C1CCOC1", "inchikey": "WYURNTSHIVDZCO-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2", "seeAlso": "compound:8028", "altLabel": "tetrahydrofuraan", "inScheme": "conceptscheme:chemische_stof", "notation": [ "PTMEG", "T4Hfrn" ], "prefLabel": "polytetramethyletherglycol" }, { "id": "concept:WYVVKGNFXHOCQV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "104732-42-5", "161849-41-8", "55406-53-6", "84826-91-5", "85045-09-6" ], "formula": "C8H12INO2", "inchi": "InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)", "iupacName": "3-iodoprop-2-ynyl N-butylcarbamate", "pubchem": "62097", "smiles": "CCCCNC(=O)OCC#CI", "inchikey": "WYVVKGNFXHOCQV-UHFFFAOYSA-N", "seeAlso": "compound:62097", "inScheme": "conceptscheme:chemische_stof", "notation": "IppnC4ycbmt", "prefLabel": "joodpropynylbutylcarbamaat" }, { "id": "concept:WYWIFABBXFUGLM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1491-59-4", "formula": "C16H24N2O", "inchi": "InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)", "iupacName": "6-tert-butyl-3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2,4-dimethylphenol", "pubchem": "4636", "smiles": 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"inchi": "InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2", "iupacName": "benzene-1,3-diamine", "pubchem": "7935", "smiles": "C1=CC(=CC(=C1)N)N", "inchikey": "WZCQRUWWHSTZEM-UHFFFAOYSA-N", "seeAlso": "compound:7935", "inScheme": "conceptscheme:chemische_stof", "notation": "13DAoBen", "prefLabel": "1,3-diaminobenzeen" }, { "id": "concept:WZDGZWOAQTVYBX-XOINTXKNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "5630-53-5", "formula": "C21H28O2", "inchi": "InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20+,21+/m1/s1", "iupacName": "(7R,8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one", "pubchem": "444008", "smiles": "CC1CC2=C(CCC(=O)C2)C3C1C4CCC(C4(CC3)C)(C#C)O", "inchikey": "WZDGZWOAQTVYBX-XOINTXKNSA-N", "seeAlso": "compound:444008", "inScheme": 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"Tfmrn", "prefLabel": "triflumuron" }, { "id": "concept:XAMUDJHXFNRLCY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "2597-03-7", "61361-99-7", "61362-00-3", "61391-87-5" ], "formula": "C12H17O4PS2", "inchi": "InChI=1S/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3", "iupacName": "ethyl 2-dimethoxyphosphinothioylsulfanyl-2-phenylacetate", "pubchem": "17435", "smiles": "CCOC(=O)C(C1=CC=CC=C1)SP(=S)(OC)OC", "inchikey": "XAMUDJHXFNRLCY-UHFFFAOYSA-N", "seeAlso": "compound:17435", "inScheme": "conceptscheme:chemische_stof", "notation": "fentat", "prefLabel": "fenthoaat" }, { "id": "concept:XAUGWFWQVYXATQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1678-25-7", "formula": "C12H11NO2S", "inchi": "InChI=1S/C12H11NO2S/c14-16(15,12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10,13H", "iupacName": "N-Phenylbenzenesulfonamide", "pubchem": "74296", "smiles": "C1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC=C2", "inchikey": "XAUGWFWQVYXATQ-UHFFFAOYSA-N", "seeAlso": "compound:74296", "inScheme": "conceptscheme:chemische_stof", "notation": "Bensfanlde", "prefLabel": "benzeensulfonanilide" }, { "id": "concept:XBDQKXXYIPTUBI-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "72-03-7", "formula": "C3H5O2-", "inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1", "iupacName": "propanoate", "pubchem": "104745", "smiles": "CCC(=O)[O-]", "inchikey": "XBDQKXXYIPTUBI-UHFFFAOYSA-M", "seeAlso": "compound:104745", "inScheme": "conceptscheme:chemische_stof", "notation": "propont", "prefLabel": "propionaat" }, { "id": "concept:XBDQKXXYIPTUBI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "3349-08-4", "68937-68-8", "68990-37-4", "784139-72-6", "79-09-4" ], "formula": 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"alkyl(C10-C13)benzeen" }, { "id": "concept:XBRCDWHXULVEFB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "668-34-8", "formula": "C18H15Sn+", "inchi": "InChI=1S/3C6H5.Sn/c3*1-2-4-6-5-3-1;/h3*1-5H;/q;;;+1", "iupacName": "triphenylstannanylium", "pubchem": "91481", "smiles": "C1=CC=C(C=C1)[Sn+](C2=CC=CC=C2)C3=CC=CC=C3", "inchikey": "XBRCDWHXULVEFB-UHFFFAOYSA-N", "seeAlso": "compound:91481", "altLabel": "trifenyltin", "inScheme": "conceptscheme:chemische_stof", "notation": "TFySn", "prefLabel": "trifenyltin (kation)" }, { "id": "concept:XCEYKKJMLOFDSS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "932-96-7", "formula": "C7H8ClN", "inchi": "InChI=1S/C7H8ClN/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,1H3", "iupacName": "4-Chloro-N-methylaniline", "pubchem": "70272", "smiles": "CNC1=CC=C(C=C1)Cl", "inchikey": "XCEYKKJMLOFDSS-UHFFFAOYSA-N", "seeAlso": "compound:70272", "altLabel": "4-chloor-N-methylaniline", "inScheme": "conceptscheme:chemische_stof", "notation": "4ClNC1yAn", "prefLabel": "4-chloor-n-methylaniline" }, { "id": "concept:XCSGHNKDXGYELG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "104-66-5", "formula": "C14H14O2", "inchi": "InChI=1S/C14H14O2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10H,11-12H2", "iupacName": "2-(phenoxy)ethoxybenzene", "pubchem": "7713", "smiles": "C1=CC=C(C=C1)OCCOC2=CC=CC=C2", "inchikey": "XCSGHNKDXGYELG-UHFFFAOYSA-N", "seeAlso": "compound:7713", "inScheme": "conceptscheme:chemische_stof", "notation": "12DfenOxC2a", "prefLabel": "1,2-difenoxyethaan" }, { "id": "concept:XCSGPAVHZFQHGE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15972-60-8", "formula": "C14H20ClNO2", "inchi": "InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3", "iupacName": "2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide", "pubchem": "2078", "smiles": "CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl", "inchikey": "XCSGPAVHZFQHGE-UHFFFAOYSA-N", "seeAlso": "compound:2078", "altLabel": "alachlor", "closeMatch": [ "wise:CAS_15972-60-8", "concept:XCSGPAVHZFQHGE-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_15972-60-8", "concept:XCSGPAVHZFQHGE-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_15972-60-8", "concept:XCSGPAVHZFQHGE-UHFFFAOYSA-N" ], "notation": "alCl", "prefLabel": "alachloor", "semanticRelation": [ "wise:CAS_15972-60-8", "concept:XCSGPAVHZFQHGE-UHFFFAOYSA-N" ] }, { "id": "concept:XCSNRORTQRKCHB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "83-42-1", "formula": "C7H6ClNO2", "inchi": "InChI=1S/C7H6ClNO2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,1H3", "iupacName": "1-Chloro-2-methyl-3-nitrobenzene", "pubchem": "6740", "smiles": "CC1=C(C=CC=C1Cl)[N+](=O)[O-]", "inchikey": "XCSNRORTQRKCHB-UHFFFAOYSA-N", "seeAlso": "compound:6740", "closeMatch": [ "wise:CAS_83-42-1", "concept:XCSNRORTQRKCHB-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_83-42-1", "concept:XCSNRORTQRKCHB-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_83-42-1", "concept:XCSNRORTQRKCHB-UHFFFAOYSA-N" ], "notation": "2Cl6NO2Tol", "prefLabel": "2-chloor-6-nitrotolueen", "semanticRelation": [ "wise:CAS_83-42-1", "concept:XCSNRORTQRKCHB-UHFFFAOYSA-N" ] }, { "id": "concept:XCYJPXQACVEIOS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "535-77-3", "formula": "C10H14", "inchi": "InChI=1S/C10H14/c1-8(2)10-6-4-5-9(3)7-10/h4-8H,1-3H3", "iupacName": "1-methyl-3-propan-2-ylbenzene", "pubchem": "10812", "smiles": "CC1=CC(=CC=C1)C(C)C", "inchikey": "XCYJPXQACVEIOS-UHFFFAOYSA-N", "seeAlso": "compound:10812", "inScheme": "conceptscheme:chemische_stof", "notation": "1iC3y3C1yBen", "prefLabel": "1-isopropyl-3-methyl-benzeen (m-cymeen)" }, { "id": "concept:XCZCWGVXRBJCCD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "134-29-2", "formula": "C7H10ClNO", "inchi": "InChI=1S/C7H9NO.ClH/c1-9-7-5-3-2-4-6(7)8;/h2-5H,8H2,1H3;1H", "iupacName": "2-Methoxyaniline hydrochloride", "pubchem": "8638", "smiles": "COC1=CC=CC=C1N.Cl", "inchikey": "XCZCWGVXRBJCCD-UHFFFAOYSA-N", "seeAlso": "compound:8638", "inScheme": "conceptscheme:chemische_stof", "notation": "2ansdnHCl", "prefLabel": "2-anisidine hydrochloride" }, { "id": "concept:XDDAORKBJWWYJS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1071-83-6", "40465-66-5" ], "formula": "C3H8NO5P", "inchi": "InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)", "iupacName": "2-(phosphonomethylamino)acetic acid", "pubchem": "3496", "smiles": "C(C(=O)O)NCP(=O)(O)O", "inchikey": "XDDAORKBJWWYJS-UHFFFAOYSA-N", "seeAlso": "compound:3496", "closeMatch": [ "wise:CAS_1071-83-6", "concept:XDDAORKBJWWYJS-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_1071-83-6", "concept:XDDAORKBJWWYJS-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_1071-83-6", "concept:XDDAORKBJWWYJS-UHFFFAOYSA-N" ], "notation": "glyfst", "prefLabel": "glyfosaat", "semanticRelation": [ "wise:CAS_1071-83-6", "concept:XDDAORKBJWWYJS-UHFFFAOYSA-N" ] }, { "id": "concept:XDNBJTQLKCIJBV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "115-90-2", "formula": "C11H17O4PS2", "inchi": "InChI=1S/C11H17O4PS2/c1-4-13-16(17,14-5-2)15-10-6-8-11(9-7-10)18(3)12/h6-9H,4-5H2,1-3H3", "iupacName": "diethoxy-(4-methylsulfinylphenoxy)-sulfanylidenephosphorane", "pubchem": "8292", "smiles": "CCOP(=S)(OCC)OC1=CC=C(C=C1)S(=O)C", "inchikey": "XDNBJTQLKCIJBV-UHFFFAOYSA-N", "seeAlso": "compound:8292", "inScheme": "conceptscheme:chemische_stof", "notation": "fensfton", "prefLabel": "fensulfothion" }, { "id": "concept:XDOTVMNBCQVZKG-MKICQXMISA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "59669-26-0", "65154-62-3", "72424-66-9", "78876-59-2" ], "formula": "C10H18N4O4S3", "inchi": "InChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3/b11-7+,12-8+", "iupacName": "(1-methylsulfanylethylideneamino) N-methyl-N-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamate", "pubchem": "9601227", "smiles": "CC(=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC)SC", "inchikey": "XDOTVMNBCQVZKG-MKICQXMISA-N", "seeAlso": "compound:9601227", "inScheme": "conceptscheme:chemische_stof", "notation": "toDcb", "prefLabel": "thiodicarb" }, { "id": "concept:XDTMQSROBMDMFD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "110-82-7", "25012-93-5", "68411-76-7" ], "formula": "C6H12", "inchi": "InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2", "iupacName": "Cyclohexane", "pubchem": "8078", "smiles": "C1CCCCC1", "inchikey": "XDTMQSROBMDMFD-UHFFFAOYSA-N", "seeAlso": "compound:8078", "inScheme": "conceptscheme:chemische_stof", "notation": "cycC6a", "prefLabel": "cyclohexaan" }, { "id": "concept:XEEYBQQBJWHFJM-AKLPVKDBSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14596-12-4", "formula": "Fe", "inchi": "InChI=1S/Fe/i1+3", "iupacName": "iron-59", "pubchem": "104784", "smiles": "[Fe]", "inchikey": "XEEYBQQBJWHFJM-AKLPVKDBSA-N", "seeAlso": "compound:104784", "inScheme": "conceptscheme:chemische_stof", "notation": "Fe59", "prefLabel": "ijzer 59" }, { "id": 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"wise:CAS_7439-89-6", "concept:XEEYBQQBJWHFJM-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_7439-89-6", "concept:XEEYBQQBJWHFJM-UHFFFAOYSA-N" ], "notation": "Fe", "prefLabel": "ijzer", "semanticRelation": [ "wise:CAS_7439-89-6", "concept:XEEYBQQBJWHFJM-UHFFFAOYSA-N" ] }, { "id": "concept:XEFQLINVKFYRCS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "112099-35-1", "3380-34-5", "88032-08-0" ], "formula": "C12H7Cl3O2", "inchi": "InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H", "iupacName": "5-CHLORO-2-(2,4-DICHLOROPHENOXY)PHENOL", "pubchem": "5564", "smiles": "C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl", "inchikey": "XEFQLINVKFYRCS-UHFFFAOYSA-N", "seeAlso": "compound:5564", "inScheme": "conceptscheme:chemische_stof", "notation": "Tcsn", "prefLabel": "triclosan" }, { "id": "concept:XEGGRYVFLWGFHI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "22781-23-3", "formula": "C11H13NO4", "inchi": "InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13)", "iupacName": "(2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate", "pubchem": "2314", "smiles": "CC1(OC2=C(O1)C(=CC=C2)OC(=O)NC)C", "inchikey": "XEGGRYVFLWGFHI-UHFFFAOYSA-N", "seeAlso": "compound:2314", "inScheme": "conceptscheme:chemische_stof", "notation": "benDocb", "prefLabel": "bendiocarb" }, { "id": "concept:XEKOWRVHYACXOJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "141-78-6", "formula": "C4H8O2", "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3", "iupacName": "Ethyl acetate", "pubchem": "8857", "smiles": "CCOC(=O)C", "inchikey": "XEKOWRVHYACXOJ-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2", "seeAlso": "compound:8857", "inScheme": "conceptscheme:chemische_stof", "notation": "C2yactt", "prefLabel": "ethylacetaat" }, { "id": "concept:XEMRAKSQROQPBR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "26601-65-0", "30583-33-6", "61878-57-7", "98-07-7" ], "formula": "C7H5Cl3", "inchi": "InChI=1S/C7H5Cl3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H", "iupacName": "Trichloromethylbenzene", "pubchem": "7367", "smiles": "C1=CC=C(C=C1)C(Cl)(Cl)Cl", "inchikey": "XEMRAKSQROQPBR-UHFFFAOYSA-N", "seeAlso": "compound:7367", "inScheme": "conceptscheme:chemische_stof", "notation": "111TClTol", "prefLabel": "1,1,1-trichloortolueen" }, { "id": "concept:XERJKGMBORTKEO-VZUCSPMQSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "57966-95-7", "93195-85-8" ], "formula": "C7H10N4O3", "inchi": "InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+", "iupacName": "2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide", "pubchem": "5364079", "smiles": "CCNC(=O)NC(=O)C(=NOC)C#N", "inchikey": "XERJKGMBORTKEO-VZUCSPMQSA-N", "seeAlso": "compound:5364079", "inScheme": "conceptscheme:chemische_stof", "notation": "cymOanl", "prefLabel": "cymoxanil" }, { "id": "concept:XESZUVZBAMCAEJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "98-29-3", "formula": "C10H14O2", "inchi": "InChI=1S/C10H14O2/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-6,11-12H,1-3H3", "iupacName": "4-tert-butylbenzene-1,2-diol", "pubchem": "7381", "smiles": "CC(C)(C)C1=CC(=C(C=C1)O)O", "inchikey": "XESZUVZBAMCAEJ-UHFFFAOYSA-N", "seeAlso": "compound:7381", "inScheme": "conceptscheme:chemische_stof", "notation": "4ttC4yprctcl", "prefLabel": "4-tert-butylpyrocatechol" }, { "id": "concept:XEVRDFDBXJMZFG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "497-18-7", "formula": "CH6N4O", "inchi": "InChI=1S/CH6N4O/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6)", "iupacName": "1,3-Diaminourea", "pubchem": "73948", "smiles": "C(=O)(NN)NN", "inchikey": "XEVRDFDBXJMZFG-UHFFFAOYSA-N", "seeAlso": "compound:73948", "inScheme": "conceptscheme:chemische_stof", "notation": "carbhdzde", "prefLabel": "carbohydrazide" }, { "id": "concept:XEZVDURJDFGERA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "2433-96-7", "93966-37-1", "94087-10-2", "98978-62-2" ], "formula": "C23H46O2", "inchi": "InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)", "iupacName": "TRICOSANOIC ACID", "pubchem": "17085", "smiles": "CCCCCCCCCCCCCCCCCCCCCCC(=O)O", "inchikey": "XEZVDURJDFGERA-UHFFFAOYSA-N", "seeAlso": "compound:17085", "inScheme": "conceptscheme:chemische_stof", "notation": "C23azr", "prefLabel": "tricosaanzuur" }, { "id": "concept:XFBJRFNXPUCPKU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2524-03-0", "formula": "C2H6ClO2PS", "inchi": "InChI=1S/C2H6ClO2PS/c1-4-6(3,7)5-2/h1-2H3", "iupacName": "chloro-dimethoxy-sulfanylidenephosphorane", "pubchem": "17304", "smiles": "COP(=S)(OC)Cl", "inchikey": "XFBJRFNXPUCPKU-UHFFFAOYSA-N", "seeAlso": "compound:17304", "inScheme": "conceptscheme:chemische_stof", "notation": "DC1yCltoPO4", "prefLabel": "dimethylchloorthiofosfaat" }, { "id": "concept:XFNJVKMNNVCYEK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "31093-43-3", "86-86-2" ], "formula": "C12H11NO", "inchi": "InChI=1S/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14)", "iupacName": "2-naphthalen-1-ylacetamide", "pubchem": "6861", "smiles": "C1=CC=C2C(=C1)C=CC=C2CC(=O)N", "inchikey": "XFNJVKMNNVCYEK-UHFFFAOYSA-N", "seeAlso": "compound:6861", "inScheme": "conceptscheme:chemische_stof", "notation": "21ntacAd", "prefLabel": "2-(1-naftyl)aceetamide" }, { "id": "concept:XFWOTCACTPMVSB-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "144550-36-7", "formula": "C14H13IN5NaO6S", "inchi": "InChI=1S/C14H14IN5O6S.Na/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2;/h4-6H,1-3H3,(H2,16,17,18,19,20,22,23,24);/q;+1/p-1", "iupacName": "['sodium (Z)-(5-iodo-2-methoxycarbonylphenyl)sulfonylimino-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]methanolate', 'sodium (5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide']", "pubchem": "74764357", "smiles": "CC1=NC(=NC(=N1)OC)NC(=O)N=S(=O)(C2=C(C=CC(=C2)I)C(=O)OC)[O-].[Na+]", "inchikey": "XFWOTCACTPMVSB-UHFFFAOYSA-M", "seeAlso": "compound:74764357", "inScheme": "conceptscheme:chemische_stof", "notation": "IsfrnC1yNa", "prefLabel": "jodosulfuron-methyl-natrium" }, { "id": "concept:XFXPMWWXUTWYJX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "373-51-3", "57-12-5" ], "formula": "CN-", "inchi": "InChI=1S/CN/c1-2/q-1", "iupacName": "Cyanide", "pubchem": "5975", "smiles": "[C-]#N", "inchikey": "XFXPMWWXUTWYJX-UHFFFAOYSA-N", "seeAlso": "compound:5975", "closeMatch": [ "wise:CAS_57-12-5", "concept:XFXPMWWXUTWYJX-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_57-12-5", "concept:XFXPMWWXUTWYJX-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_57-12-5", "concept:XFXPMWWXUTWYJX-UHFFFAOYSA-N" ], "notation": "CN", "prefLabel": "cyanide", "semanticRelation": [ "wise:CAS_57-12-5", "concept:XFXPMWWXUTWYJX-UHFFFAOYSA-N" ] }, { "id": "concept:XGCHAIDDPMFRLJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "933-75-5", "formula": "C6H3Cl3O", "inchi": "InChI=1S/C6H3Cl3O/c7-3-1-2-4(8)6(10)5(3)9/h1-2,10H", "iupacName": "2,3,6-TRICHLOROPHENOL", "pubchem": "13618", "smiles": "C1=CC(=C(C(=C1Cl)O)Cl)Cl", "inchikey": "XGCHAIDDPMFRLJ-UHFFFAOYSA-N", "seeAlso": "compound:13618", "closeMatch": [ "wise:CAS_933-75-5", "concept:XGCHAIDDPMFRLJ-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_933-75-5", "concept:XGCHAIDDPMFRLJ-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_933-75-5", "concept:XGCHAIDDPMFRLJ-UHFFFAOYSA-N" ], "notation": "236TClFol", "prefLabel": "2,3,6-trichloorfenol", "semanticRelation": [ "wise:CAS_933-75-5", "concept:XGCHAIDDPMFRLJ-UHFFFAOYSA-N" ] }, { "id": "concept:XGQJZNCFDLXSIJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2765-11-9", "formula": "C15H30O", "inchi": "InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h15H,2-14H2,1H3", "iupacName": "Pentadecanal", "pubchem": "17697", "smiles": "CCCCCCCCCCCCCCC=O", "inchikey": "XGQJZNCFDLXSIJ-UHFFFAOYSA-N", "seeAlso": "compound:17697", "inScheme": "conceptscheme:chemische_stof", "notation": "C15al", "prefLabel": "pentadecanal" }, { "id": "concept:XGWIJUOSCAQSSV-VPHXOMNUSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "78587-05-0", "formula": "C17H21ClN2O2S", "inchi": "InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15?/m0/s1", "iupacName": "(4S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide", "pubchem": "73673", "smiles": "CC1C(SC(=O)N1C(=O)NC2CCCCC2)C3=CC=C(C=C3)Cl", "inchikey": "XGWIJUOSCAQSSV-VPHXOMNUSA-N", "seeAlso": "compound:73673", "inScheme": "conceptscheme:chemische_stof", "notation": "hextazx", "prefLabel": "hexythiazox" }, { "id": "concept:XGXUGXPKRBQINS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "21702-84-1", "formula": "C7H6Br2O", "inchi": "InChI=1S/C7H6Br2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,1H3", "iupacName": "2,4-dibromo-1-methoxybenzene", "pubchem": "27011", "smiles": "COC1=C(C=C(C=C1)Br)Br", "inchikey": "XGXUGXPKRBQINS-UHFFFAOYSA-N", "seeAlso": "compound:27011", "inScheme": "conceptscheme:chemische_stof", "notation": "24DBransl", "prefLabel": "2,4-dibroomanisol" }, { "id": "concept:XGYLSRFSXKAYCR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "615-65-6", "formula": "C7H8ClN", "inchi": "InChI=1S/C7H8ClN/c1-5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3", "iupacName": "2-Chloro-4-methylaniline", "pubchem": "12007", "smiles": "CC1=CC(=C(C=C1)N)Cl", "inchikey": "XGYLSRFSXKAYCR-UHFFFAOYSA-N", "seeAlso": "compound:12007", "altLabel": "2-chloor-para-toluïdine", "closeMatch": [ "wise:CAS_615-65-6", "concept:XGYLSRFSXKAYCR-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_615-65-6", "concept:XGYLSRFSXKAYCR-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_615-65-6", "concept:XGYLSRFSXKAYCR-UHFFFAOYSA-N" ], "notation": "2Cl4C1yAn", "prefLabel": "2-chloor-4-methylaniline", "semanticRelation": [ "wise:CAS_615-65-6", "concept:XGYLSRFSXKAYCR-UHFFFAOYSA-N" ] }, { "id": "concept:XGZVUEUWXADBQD-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10377-37-4", "12767-19-0", "216964-61-3", "554-13-2" ], "formula": "CLi2O3", "inchi": "InChI=1S/CH2O3.2Li/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2", "iupacName": "Dilithium carbonate", "pubchem": "11125", "smiles": "[Li+].[Li+].C(=O)([O-])[O-]", "inchikey": "XGZVUEUWXADBQD-UHFFFAOYSA-L", "seeAlso": "compound:11125", "inScheme": "conceptscheme:chemische_stof", "notation": "LiCO3", "prefLabel": "lithium carbonaat" }, { "id": "concept:XIGAUIHYSDTJHW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "73250-68-7", "formula": "C16H14N2O2S", "inchi": "InChI=1S/C16H14N2O2S/c1-18(12-7-3-2-4-8-12)15(19)11-20-16-17-13-9-5-6-10-14(13)21-16/h2-10H,11H2,1H3", "iupacName": "2-(1,3-Benzothiazol-2-yloxy)-N-methyl-N-phenylacetamide", "pubchem": "91716", "smiles": "CN(C1=CC=CC=C1)C(=O)COC2=NC3=CC=CC=C3S2", "inchikey": "XIGAUIHYSDTJHW-UHFFFAOYSA-N", "seeAlso": "compound:91716", "inScheme": "conceptscheme:chemische_stof", "notation": "mefnct", "prefLabel": "mefenacet" }, { "id": "concept:XITQUSLLOSKDTB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1836-75-5", "51274-07-8" ], "formula": "C12H7Cl2NO3", "inchi": "InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H", "iupacName": "2,4-Dichloro-1-(4-nitrophenoxy)benzene", "pubchem": "15787", "smiles": "C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2)Cl)Cl", "inchikey": "XITQUSLLOSKDTB-UHFFFAOYSA-N", "seeAlso": "compound:15787", "inScheme": "conceptscheme:chemische_stof", "notation": "NO2fn", "prefLabel": "nitrofen" }, { "id": "concept:XIUROWKZWPIAIB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "3689-24-5", "8054-28-2" ], "formula": "C8H20O5P2S2", "inchi": "InChI=1S/C8H20O5P2S2/c1-5-9-14(16,10-6-2)13-15(17,11-7-3)12-8-4/h5-8H2,1-4H3", "iupacName": "diethoxyphosphinothioyloxy-diethoxy-sulfanylidenephosphorane", "pubchem": "19395", "smiles": "CCOP(=S)(OCC)OP(=S)(OCC)OCC", "inchikey": "XIUROWKZWPIAIB-UHFFFAOYSA-N", "seeAlso": "compound:19395", "inScheme": "conceptscheme:chemische_stof", "notation": "sulftp", "prefLabel": "sulfotep" }, { "id": "concept:XJCLWVXTCRQIDI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "95-06-7", "formula": "C8H14ClNS2", "inchi": "InChI=1S/C8H14ClNS2/c1-4-10(5-2)8(11)12-6-7(3)9/h3-6H2,1-2H3", "iupacName": "2-chloroprop-2-enyl diethylaminomethanedithioate", "pubchem": "7216", "smiles": "CCN(CC)C(=S)SCC(=C)Cl", "inchikey": "XJCLWVXTCRQIDI-UHFFFAOYSA-N", "seeAlso": "compound:7216", "inScheme": "conceptscheme:chemische_stof", "notation": "sulfalt", "prefLabel": "sulfallaat" }, { "id": "concept:XJCVRTZCHMZPBD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12262-63-4", "99-09-2" ], "formula": "C6H6N2O2", "inchi": "InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2", "iupacName": "3-Nitroaniline", "pubchem": "7423", "smiles": "C1=CC(=CC(=C1)[N+](=O)[O-])N", "inchikey": "XJCVRTZCHMZPBD-UHFFFAOYSA-N", "seeAlso": "compound:7423", "inScheme": "conceptscheme:chemische_stof", "notation": "3NO2An", "prefLabel": "3-nitroaniline" }, { "id": "concept:XJDNKRIXUMDJCW-UHFFFAOYSA-J", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11130-18-0", "15612-71-2", "44246-22-2", "7550-45-0", "7705-07-9" ], "formula": "Cl4Ti", "inchi": "InChI=1S/4ClH.Ti/h4*1H;/q;;;;+4/p-4", "iupacName": "['titanium(+4) cation tetrachloride', 'Tetrachlorotitanium']", "pubchem": "24193", "smiles": "Cl[Ti](Cl)(Cl)Cl", "inchikey": "XJDNKRIXUMDJCW-UHFFFAOYSA-J", "seeAlso": "compound:24193", "inScheme": "conceptscheme:chemische_stof", "notation": "TiT4Cl", "prefLabel": "titaantetrachloride" }, { "id": "concept:XJENLUNLXRJLEZ-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "103947-10-0", "104298-69-3", "12777-86-5", "184827-20-1", "192230-72-1", "204996-41-8", "2609-88-3", "3520-42-1", "39470-83-2", "61261-16-3", "74871-35-5" ], "formula": "C29H33N2NaO7S2", "inchi": "InChI=1S/C29H34N2O7S2.Na/c1-7-30(8-2)24-16-26-22(13-18(24)5)29(21-12-11-20(39(32,33)34)15-28(21)40(35,36)37)23-14-19(6)25(17-27(23)38-26)31(9-3)10-4;/h11-17H,7-10H2,1-6H3,(H-,32,33,34,35,36,37);/q;+1/p-1", "iupacName": "sodium 4-(3-diethylamino-6-diethylazaniumylidene-2,7-dimethylxanthen-9-yl)benzene-1,3-disulfonate", "pubchem": "62500", "smiles": "CCN(CC)C1=CC2=C(C=C1C)C(=C3C=C(C(=[N+](CC)CC)C=C3O2)C)C4=C(C=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]", "inchikey": "XJENLUNLXRJLEZ-UHFFFAOYSA-M", "seeAlso": "compound:62500", "altLabel": "c.i. acid red 52", "inScheme": "conceptscheme:chemische_stof", "notation": "ciard52", "prefLabel": "C.I. Acid Red 52" }, { "id": "concept:XJIXIEBYTLLFCV-FAISOMDOSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "57-27-2", "6211-15-0", "66591-53-5", "92004-19-8" ], "formula": "C17H31NO12S", "inchi": "InChI=1S/C17H19NO3.H2O4S.5H2O/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-5(2,3)4;;;;;/h2-5,10-11,13,16,19-20H,6-8H2,1H3;(H2,1,2,3,4);5*1H2/t10-,11+,13-,16-,17-;;;;;;/m0....../s1", "iupacName": "(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;sulfuric acid;pentahydrate", "pubchem": "6436139", "smiles": "CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O.O.O.O.O.O.OS(=O)(=O)O", "inchikey": "XJIXIEBYTLLFCV-FAISOMDOSA-N", "seeAlso": "compound:6436139", "inScheme": "conceptscheme:chemische_stof", "notation": "morfne", "prefLabel": "morfine" }, { "id": "concept:XJKKSYAVEVAGFX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "62016-34-6", "formula": "C11H24", "inchi": "InChI=1S/C11H24/c1-9(2)7-6-8-11(5)10(3)4/h9-11H,6-8H2,1-5H3", "iupacName": "2,3,7-TRIMETHYLOCTANE", "pubchem": "43867", "smiles": "CC(C)CCCC(C)C(C)C", "inchikey": "XJKKSYAVEVAGFX-UHFFFAOYSA-N", "seeAlso": "compound:43867", "inScheme": "conceptscheme:chemische_stof", "notation": "237TC1yC8a", "prefLabel": "2,3,7-trimethyloctaan" }, { "id": "concept:XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "26140-60-3", "75831-65-1", "92-94-4", "94363-13-0" ], "formula": "C18H14", "inchi": "InChI=1S/C18H14/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1-14H", "iupacName": "1,4-di(phenyl)benzene", "pubchem": "7115", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "seeAlso": "compound:7115", "inScheme": "conceptscheme:chemische_stof", "notation": "pTFy", "prefLabel": "p-terfenyl" }, { "id": "concept:XJUZRXYOEPSWMB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "107-30-2", "formula": "C2H5ClO", "inchi": "InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3", "iupacName": "chloro-methoxymethane", "pubchem": "7864", "smiles": "COCCl", "inchikey": "XJUZRXYOEPSWMB-UHFFFAOYSA-N", "seeAlso": "compound:7864", "inScheme": "conceptscheme:chemische_stof", "notation": "ClDC1yEtr", "prefLabel": "chloordimethylether" }, { "id": "concept:XJWSAJYUBXQQDR-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1119-94-4", "157929-06-1" ], "formula": "C15H34BrN", "inchi": "InChI=1S/C15H34N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;/h5-15H2,1-4H3;1H/q+1;/p-1", "iupacName": "dodecyl-trimethylazanium bromide", "pubchem": "14249", "smiles": "CCCCCCCCCCCC[N+](C)(C)C.[Br-]", "inchikey": "XJWSAJYUBXQQDR-UHFFFAOYSA-M", "seeAlso": "compound:14249", "altLabel": "dodecyltrimethylammonium bromide", "inScheme": "conceptscheme:chemische_stof", "notation": "C12yTC1yNH4B", "prefLabel": "dodecyltrimethylammonium" }, { "id": "concept:XKABJYQDMJTNGQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "16543-55-8", "53759-22-1", "64162-57-8", "64162-58-9", "80508-23-2", "84237-38-7" ], "formula": "C9H11N3O", "inchi": "InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2", "iupacName": "3-(1-nitrosopyrrolidin-2-yl)pyridine", "pubchem": "27919", "smiles": "C1CC(N(C1)N=O)C2=CN=CC=C2", "inchikey": "XKABJYQDMJTNGQ-UHFFFAOYSA-N", "seeAlso": "compound:27919", "inScheme": "conceptscheme:chemische_stof", "notation": "NOnnctne", "prefLabel": "nitrosonornicotine" }, { "id": "concept:XKEFYDZQGKAQCN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "108-70-3", "63697-19-8" ], "formula": "C6H3Cl3", "inchi": "InChI=1S/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H", "iupacName": "1,3,5-Trichlorobenzene", "pubchem": "7950", "smiles": "C1=C(C=C(C=C1Cl)Cl)Cl", "inchikey": "XKEFYDZQGKAQCN-UHFFFAOYSA-N", "seeAlso": "compound:7950", "closeMatch": [ "wise:CAS_108-70-3", "concept:XKEFYDZQGKAQCN-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_108-70-3", "concept:XKEFYDZQGKAQCN-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_108-70-3", "concept:XKEFYDZQGKAQCN-UHFFFAOYSA-N" ], "notation": "135TClBen", "prefLabel": "1,3,5-trichloorbenzeen", "semanticRelation": [ "wise:CAS_108-70-3", "concept:XKEFYDZQGKAQCN-UHFFFAOYSA-N" ] }, { "id": "concept:XKJCHHZQLQNZHY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "85-41-6", "formula": "C8H5NO2", "inchi": "InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11)", "iupacName": "Isoindole-1,3-dione", "pubchem": "6809", "smiles": "C1=CC=C2C(=C1)C(=O)NC2=O", "inchikey": "XKJCHHZQLQNZHY-UHFFFAOYSA-N", "seeAlso": "compound:6809", "inScheme": "conceptscheme:chemische_stof", "notation": "ftalmde", "prefLabel": "ftalimide" }, { "id": "concept:XKJMBINCVNINCA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "330-55-2", "56645-87-5" ], "formula": "C9H10Cl2N2O2", "inchi": "InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)", "iupacName": "3-(3,4-Dichlorophenyl)-1-methoxy-1-methylurea", "pubchem": "9502", "smiles": "CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC", "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N", "seeAlso": "compound:9502", "closeMatch": [ "wise:CAS_330-55-2", "concept:XKJMBINCVNINCA-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_330-55-2", "concept:XKJMBINCVNINCA-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_330-55-2", "concept:XKJMBINCVNINCA-UHFFFAOYSA-N" ], "notation": "linrn", "prefLabel": "linuron", "semanticRelation": [ "wise:CAS_330-55-2", "concept:XKJMBINCVNINCA-UHFFFAOYSA-N" ] }, { "id": "concept:XKRFYHLGVUSROY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "13473-05-7", "137736-93-7", "24494-51-7", "50938-66-4", "7440-37-1", "75714-55-5" ], "formula": "Ar", "inchi": "InChI=1S/Ar", "iupacName": "ARGON", "pubchem": "23968", "smiles": "[Ar]", "inchikey": "XKRFYHLGVUSROY-UHFFFAOYSA-N", "seeAlso": "compound:23968", "inScheme": "conceptscheme:chemische_stof", "notation": "Ar", "prefLabel": "argon" }, { "id": "concept:XKTMIJODWOEBKO-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "260057-95-2", "4680-78-8" ], "formula": "C37H35N2NaO6S2", "inchi": "InChI=1S/C37H36N2O6S2.Na/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45;/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45);/q;+1/p-1", "iupacName": "sodium 3-[[ethyl-[4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]-1-cyclohexa-2,5-dienylidene]-phenylmethyl]phenyl]amino]methyl]benzenesulfonate", "pubchem": "20803", "smiles": "CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5.[Na+]", "inchikey": "XKTMIJODWOEBKO-UHFFFAOYSA-M", "seeAlso": "compound:20803", "altLabel": "C.I. Acid Green 3", "inScheme": "conceptscheme:chemische_stof", "notation": "ciagn3", "prefLabel": "c.i. acid green 3" }, { "id": "concept:XKVUYEYANWFIJX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1453-58-3", "88054-14-2" ], "formula": "C4H6N2", "inchi": "InChI=1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6)", "iupacName": "3-methyl-2H-pyrazole", "pubchem": "15073", "smiles": "CC1=CC=NN1", "inchikey": "XKVUYEYANWFIJX-UHFFFAOYSA-N", "seeAlso": "compound:15073", "inScheme": "conceptscheme:chemische_stof", "notation": "3C1yprzl", "prefLabel": "3-methylpyrazol" }, { "id": "concept:XKXPBJBODVHDAW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "84-68-4", "formula": "C12H10Cl2N2", "inchi": "InChI=1S/C12H10Cl2N2/c13-11-5-7(15)1-3-9(11)10-4-2-8(16)6-12(10)14/h1-6H,15-16H2", "iupacName": "4-(4-amino-2-chlorophenyl)-3-chloroaniline", "pubchem": "66538", "smiles": "C1=CC(=C(C=C1N)Cl)C2=C(C=C(C=C2)N)Cl", "inchikey": "XKXPBJBODVHDAW-UHFFFAOYSA-N", "seeAlso": "compound:66538", "altLabel": "2,2’-dichloorbenzidine", "inScheme": "conceptscheme:chemische_stof", "notation": "22DClbzdne", "prefLabel": "2,2'-dichloorbenzidine" }, { "id": "concept:XLJMAIOERFSOGZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "420-05-3", "formula": "CHNO", "inchi": "InChI=1S/CHNO/c2-1-3/h3H", "iupacName": "Cyanic acid", "pubchem": "540", "smiles": "C(#N)O", "inchikey": "XLJMAIOERFSOGZ-UHFFFAOYSA-N", "seeAlso": "compound:540", "inScheme": "conceptscheme:chemische_stof", "notation": "Czr", "prefLabel": "cyaanzuur" }, { "id": "concept:XLLIQLLCWZCATF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "110-49-6", "32718-56-2" ], "formula": "C5H10O3", "inchi": "InChI=1S/C5H10O3/c1-5(6)8-4-3-7-2/h3-4H2,1-2H3", "iupacName": "2-Methoxyethyl acetate", "pubchem": "8054", "smiles": "CC(=O)OCCOC", "inchikey": "XLLIQLLCWZCATF-UHFFFAOYSA-N", "seeAlso": "compound:8054", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1oxC2yactt", "prefLabel": "2-methoxyethylacetaat" }, { "id": "concept:XLNZEKHULJKQBA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13071-79-9", "formula": "C9H21O2PS3", "inchi": "InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3", "iupacName": "tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidenephosphorane", "pubchem": "25670", "smiles": "CCOP(=S)(OCC)SCSC(C)(C)C", "inchikey": "XLNZEKHULJKQBA-UHFFFAOYSA-N", "seeAlso": "compound:25670", "closeMatch": [ "wise:CAS_13071-79-9", "concept:XLNZEKHULJKQBA-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_13071-79-9", "concept:XLNZEKHULJKQBA-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_13071-79-9", "concept:XLNZEKHULJKQBA-UHFFFAOYSA-N" ], "notation": "terbfs", "prefLabel": "terbufos", "semanticRelation": [ "wise:CAS_13071-79-9", "concept:XLNZEKHULJKQBA-UHFFFAOYSA-N" ] }, { "id": "concept:XLOMVQKBTHCTTD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1314-13-2", "185461-95-4", "56592-00-8", "57206-86-7", "78590-82-6", "8011-84-5", "8047-36-7", "8047-69-6", "8050-42-8", "8051-03-4" ], "formula": "OZn", "inchi": "InChI=1S/O.Zn", "iupacName": "oxozinc", "pubchem": "14806", "smiles": "O=[Zn]", "inchikey": "XLOMVQKBTHCTTD-UHFFFAOYSA-N", "seeAlso": "compound:14806", "inScheme": "conceptscheme:chemische_stof", "notation": "ZnO", "prefLabel": "zinkoxide" }, { "id": "concept:XLROVYAPLOFLNU-BJUDXGSMSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15766-10-6", "formula": "Pa", "inchi": "InChI=1S/Pa/i1-1", "iupacName": "protactinium-230", "pubchem": "177681", "smiles": "[Pa]", "inchikey": "XLROVYAPLOFLNU-BJUDXGSMSA-N", "seeAlso": "compound:177681", "inScheme": "conceptscheme:chemische_stof", "notation": "Pa230", "prefLabel": "protactinium 230" }, { "id": "concept:XLROVYAPLOFLNU-IGMARMGPSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14331-85-2", "formula": "Pa", "inchi": "InChI=1S/Pa/i1+0", "iupacName": "protactinium-231", "pubchem": "105147", "smiles": "[Pa]", "inchikey": "XLROVYAPLOFLNU-IGMARMGPSA-N", "seeAlso": "compound:105147", "inScheme": "conceptscheme:chemische_stof", "notation": "Pa231", "prefLabel": "protactinium 231" }, { "id": "concept:XLROVYAPLOFLNU-NJFSPNSNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13981-14-1", "formula": "Pa", "inchi": "InChI=1S/Pa/i1+2", "iupacName": "protactinium-233", "pubchem": "115129", "smiles": "[Pa]", "inchikey": "XLROVYAPLOFLNU-NJFSPNSNSA-N", "seeAlso": "compound:115129", "inScheme": "conceptscheme:chemische_stof", "notation": "Pa233", "prefLabel": "protactinium 233" }, { "id": "concept:XLROVYAPLOFLNU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "7440-13-3", "formula": "Pa", "inchi": "InChI=1S/Pa", "iupacName": "PROTACTINIUM", "pubchem": "23945", "smiles": "[Pa]", "inchikey": "XLROVYAPLOFLNU-UHFFFAOYSA-N", "seeAlso": "compound:23945", "inScheme": "conceptscheme:chemische_stof", "notation": "Pa", "prefLabel": "protactinium" }, { "id": "concept:XLYOFNOQVPJJNP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "13670-17-2", "14314-42-2", "17778-80-2", "558440-22-5", "7732-18-5" ], "formula": "H2O", "inchi": "InChI=1S/H2O/h1H2", "iupacName": "oxidane", "pubchem": "962", "smiles": "O", "inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N", "seeAlso": "compound:962", "inScheme": "conceptscheme:chemische_stof", "notation": "O18-H2O", "prefLabel": "zuurstof18 water" }, { "id": "concept:XLYOFNOQVPJJNP-ZSJDYOACSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "156428-50-1", "39388-36-8", "7789-20-0" ], "formula": "H2O", "inchi": "InChI=1S/H2O/h1H2/i/hD2", "iupacName": "deuterated water", "pubchem": "24602", "smiles": "O", "inchikey": "XLYOFNOQVPJJNP-ZSJDYOACSA-N", "seeAlso": "compound:24602", "inScheme": "conceptscheme:chemische_stof", "notation": "D2O", "prefLabel": "deuterium oxide (zwaar water)" }, { "id": "concept:XMAYWYJOQHXEEK-ZEQKJWHPSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "65277-42-1", "formula": "C26H28Cl2N4O4", "inchi": "InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1", "iupacName": "1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone", "pubchem": "47576", "smiles": "CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl", "inchikey": "XMAYWYJOQHXEEK-ZEQKJWHPSA-N", "seeAlso": "compound:47576", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "ketoconazol" }, { "id": "concept:XMBWDFGMSWQBCA-BJUDXGSMSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14158-32-8", "formula": "HI", "inchi": "InChI=1S/HI/h1H/i1-1", "iupacName": "Iodane-126", "pubchem": "161029", "smiles": "I", "inchikey": "XMBWDFGMSWQBCA-BJUDXGSMSA-N", "seeAlso": "compound:161029", "inScheme": "conceptscheme:chemische_stof", "notation": "I126", "prefLabel": "jodium 126" }, { "id": "concept:XMBWDFGMSWQBCA-NJFSPNSNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15046-84-1", "formula": "HI", "inchi": "InChI=1S/HI/h1H/i1+2", "iupacName": "Iodane-129", "pubchem": "6433622", "smiles": "I", "inchikey": "XMBWDFGMSWQBCA-NJFSPNSNSA-N", "seeAlso": "compound:6433622", "inScheme": "conceptscheme:chemische_stof", "notation": "I129", "prefLabel": "jodium 129" }, { "id": "concept:XMBWDFGMSWQBCA-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "20461-54-5", "formula": "I-", "inchi": "InChI=1S/HI/h1H/p-1", "iupacName": "Iodide", "pubchem": "30165", "smiles": "[I-]", "inchikey": "XMBWDFGMSWQBCA-UHFFFAOYSA-M", "seeAlso": "compound:30165", "inScheme": "conceptscheme:chemische_stof", "notation": "I", "prefLabel": "jodide" }, { "id": "concept:XMBWDFGMSWQBCA-YPZZEJLDSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14158-31-7", "formula": "HI", "inchi": "InChI=1S/HI/h1H/i1-2", "iupacName": "Iodane-125", "pubchem": "104800", "smiles": "I", "inchikey": "XMBWDFGMSWQBCA-YPZZEJLDSA-N", "seeAlso": "compound:104800", "inScheme": "conceptscheme:chemische_stof", "notation": "I125", "prefLabel": "jodium 125" }, { "id": "concept:XMGQYMWWDOXHJM-JTQLQIEISA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "5989-27-5", "formula": "C10H16", "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1", "iupacName": "(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene", "pubchem": "440917", "smiles": "CC1=CCC(CC1)C(=C)C", "inchikey": "XMGQYMWWDOXHJM-JTQLQIEISA-N", "seeAlso": "compound:440917", "inScheme": "conceptscheme:chemische_stof", "notation": "dlimnn", "prefLabel": "d-limoneen" }, { "id": "concept:XMGQYMWWDOXHJM-SNVBAGLBSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "5989-54-8", "formula": "C10H16", "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1", "iupacName": "(4S)-1-methyl-4-prop-1-en-2-ylcyclohexene", "pubchem": "439250", "smiles": "CC1=CCC(CC1)C(=C)C", "inchikey": "XMGQYMWWDOXHJM-SNVBAGLBSA-N", "seeAlso": "compound:439250", "altLabel": "1-methyl-4-(1-methylethenyl)-,(S)-cyclohexeen", "inScheme": "conceptscheme:chemische_stof", "notation": "1C1y41C1yetn", "prefLabel": "1-methyl-4-(1-methylethenyl)-,(s)-cyclohexeen" }, { "id": "concept:XMGQYMWWDOXHJM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "138-86-3", "26123-39-7", "555-08-8", "65996-98-7", "68246-90-2", "6876-12-6", "7705-13-7", "7705-14-8", "7721-11-1", "8022-90-0", "8050-32-6", "9003-73-0", "95327-98-3" ], "formula": "C10H16", "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3", "iupacName": "1-methyl-4-prop-1-en-2-ylcyclohexene", "pubchem": "22311", "smiles": "CC1=CCC(CC1)C(=C)C", "inchikey": "XMGQYMWWDOXHJM-UHFFFAOYSA-N", "seeAlso": "compound:22311", "inScheme": "conceptscheme:chemische_stof", "notation": "limnn", "prefLabel": "limoneen" }, { "id": "concept:XMHKTINRBAKEDS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "869-59-0", "formula": "C24H51Sn", "inchi": "InChI=1S/3C8H17.Sn/c3*1-3-5-7-8-6-4-2;/h3*1,3-8H2,2H3;", "iupacName": "Tri-n-octyltin Hydride", "pubchem": "5360423", "smiles": "CCCCCCCC[Sn](CCCCCCCC)CCCCCCCC", "inchikey": "XMHKTINRBAKEDS-UHFFFAOYSA-N", "seeAlso": "compound:5360423", "inScheme": "conceptscheme:chemische_stof", "notation": "TC8ySn", "prefLabel": "trioctyltin (kation)" }, { "id": "concept:XMJHPCRAQCTCFT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "79-22-1", "formula": "C2H3ClO2", "inchi": "InChI=1S/C2H3ClO2/c1-5-2(3)4/h1H3", "iupacName": "METHYL CHLOROFORMATE", "pubchem": "6586", "smiles": "COC(=O)Cl", "inchikey": "XMJHPCRAQCTCFT-UHFFFAOYSA-N", "seeAlso": "compound:6586", "inScheme": "conceptscheme:chemische_stof", "notation": "C1yClcbnt", "prefLabel": "methyl chloorcarbonaat" }, { "id": "concept:XMQFTWRPUQYINF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "104466-83-3", "83055-99-6" ], "formula": "C16H18N4O7S", "inchi": "InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22)", "iupacName": "methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate", "pubchem": "54960", "smiles": "COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)CC2=CC=CC=C2C(=O)OC)OC", "inchikey": "XMQFTWRPUQYINF-UHFFFAOYSA-N", "seeAlso": "compound:54960", "inScheme": "conceptscheme:chemische_stof", "notation": "bensfrnC1y", "prefLabel": "bensulfuron-methyl" }, { "id": "concept:XMROPFQWHHUFFS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2216-32-2", "formula": "C9H20", "inchi": "InChI=1S/C9H20/c1-4-7-9(6-3)8-5-2/h9H,4-8H2,1-3H3", "iupacName": "4-ETHYLHEPTANE", "pubchem": "16663", "smiles": "CCCC(CC)CCC", "inchikey": "XMROPFQWHHUFFS-UHFFFAOYSA-N", "seeAlso": "compound:16663", "inScheme": "conceptscheme:chemische_stof", "notation": "4C2yC7a", "prefLabel": "4-ethylheptaan" }, { "id": "concept:XMTQQYYKAHVGBJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "102962-29-8", "127641-75-2", "150825-44-8", "201749-62-4", "330-54-1", "56449-18-4" ], "formula": "C9H10Cl2N2O", "inchi": "InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)", "iupacName": "3-(3,4-Dichlorophenyl)-1,1-dimethylurea", "pubchem": "3120", "smiles": "CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl", "inchikey": "XMTQQYYKAHVGBJ-UHFFFAOYSA-N", "seeAlso": "compound:3120", "closeMatch": [ "wise:CAS_330-54-1", "concept:XMTQQYYKAHVGBJ-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_330-54-1", "concept:XMTQQYYKAHVGBJ-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_330-54-1", "concept:XMTQQYYKAHVGBJ-UHFFFAOYSA-N" ], "notation": "Durn", "prefLabel": "diuron", "semanticRelation": [ "wise:CAS_330-54-1", "concept:XMTQQYYKAHVGBJ-UHFFFAOYSA-N" ] }, { "id": "concept:XMWRBQBLMFGWIX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "99685-96-8", "formula": "C60", "inchi": "InChI=1S/C60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59", "iupacName": "(C60-Ih)[5,6]fullerene", "pubchem": "123591", "smiles": "C12=C3C4=C5C6=C1C7=C8C9=C1C%10=C%11C(=C29)C3=C2C3=C4C4=C5C5=C9C6=C7C6=C7C8=C1C1=C8C%10=C%10C%11=C2C2=C3C3=C4C4=C5C5=C%11C%12=C(C6=C95)C7=C1C1=C%12C5=C%11C4=C3C3=C5C(=C81)C%10=C23", "inchikey": "XMWRBQBLMFGWIX-UHFFFAOYSA-N", "seeAlso": "compound:123591", "altLabel": "fullereen C60", "inScheme": "conceptscheme:chemische_stof", "notation": "fullrnC60", "prefLabel": "fullereen c60" }, { "id": "concept:XMWRWTSZNLOZFN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "81-15-2", "formula": "C12H15N3O6", "inchi": "InChI=1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19/h1-5H3", "iupacName": "1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene", "pubchem": "62329", "smiles": "CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)[N+](=O)[O-]", "inchikey": "XMWRWTSZNLOZFN-UHFFFAOYSA-N", "seeAlso": "compound:62329", "inScheme": "conceptscheme:chemische_stof", "notation": "muskxln", "prefLabel": "musk-xyleen" }, { "id": "concept:XNCNNDVCAUWAIT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "106-73-0", "formula": "C8H16O2", "inchi": "InChI=1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3", "iupacName": "METHYL HEPTANOATE", "pubchem": "7826", "smiles": "CCCCCCC(=O)OC", "inchikey": "XNCNNDVCAUWAIT-UHFFFAOYSA-N", "seeAlso": "compound:7826", "inScheme": "conceptscheme:chemische_stof", "notation": "C7azrC1yEsr", "prefLabel": "heptaanzuur methylester" }, { "id": "concept:XNLICIUVMPYHGG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "107-87-9", "27154-67-2" ], "formula": "C5H10O", "inchi": "InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3", "iupacName": "Pentan-2-one", "pubchem": "7895", "smiles": "CCCC(=O)C", "inchikey": "XNLICIUVMPYHGG-UHFFFAOYSA-N", "seeAlso": "compound:7895", "inScheme": "conceptscheme:chemische_stof", "notation": "2C5on", "prefLabel": "2-pentanon" }, { "id": "concept:XNNQFQFUQLJSQT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "75-62-7", "formula": "CBrCl3", "inchi": "InChI=1S/CBrCl3/c2-1(3,4)5", "iupacName": "bromo-trichloromethane", "pubchem": "6383", "smiles": "C(Cl)(Cl)(Cl)Br", "inchikey": "XNNQFQFUQLJSQT-UHFFFAOYSA-N", "seeAlso": "compound:6383", "inScheme": "conceptscheme:chemische_stof", "notation": "BrTClC1a", "prefLabel": "broomtrichloormethaan" }, { "id": "concept:XNWFRZJHXBZDAG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "102868-77-9", "104841-59-0", "109-86-4", "12623-96-0", "126966-17-4", "134919-42-9", "138753-86-3", "142172-77-8", "146162-92-7", "154701-70-9", "154885-26-4", "158360-78-2", "162582-19-6", "163294-10-8", "163733-28-6", "165338-17-0", "166441-82-3", "178613-33-7", "185250-24-2", "187523-66-6", "189209-93-6", "193008-24-1", "195970-98-0", "207799-14-2", "212969-32-9", "216693-45-7", "41396-14-9", "54386-07-1", "57244-93-6", "64543-87-9", "69592-91-2", "72664-19-8", "77102-87-5", "86002-19-9", "9004-74-4", "91826-72-1", "95507-78-1", "95507-80-5" ], "formula": "C3H8O2", "inchi": "InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3", "iupacName": "2-Methoxyethanol", "pubchem": "8019", "smiles": "COCCO", "inchikey": "XNWFRZJHXBZDAG-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2", "seeAlso": "compound:8019", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1oxC2ol", "prefLabel": "2-methoxyethanol" }, { "id": "concept:XNYGOEGATLFFOX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "126-15-8", "formula": "C13H16O2", "inchi": "InChI=1S/C13H16O2/c14-9-13-8-4-3-6-11(13)10-5-1-2-7-12(10)15-13/h1-4,9-12H,5-8H2", "iupacName": "4,5a,6,9,9a,9b-hexahydro-1H-dibenzofuran-4a-carbaldehyde", "pubchem": "31341", "smiles": "C1C=CCC2C1C3CC=CCC3(O2)C=O", "inchikey": "XNYGOEGATLFFOX-UHFFFAOYSA-N", "seeAlso": "compound:31341", "inScheme": "conceptscheme:chemische_stof", "notation": "bisC4yeT4HfA", "prefLabel": "bis(butyleen)tetrahydrofuraldehyde" }, { "id": "concept:XOFYZVNMUHMLCC-ZPOLXVRWSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "53-03-2", "68-59-7" ], "formula": "C21H26O5", "inchi": "InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1", "iupacName": "(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione", "pubchem": "5865", "smiles": "CC12CC(=O)C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C", "inchikey": "XOFYZVNMUHMLCC-ZPOLXVRWSA-N", "seeAlso": "compound:5865", "inScheme": "conceptscheme:chemische_stof", "notation": "prednsn", "prefLabel": "prednison" }, { "id": "concept:XOGPDSATLSAZEK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "117-79-3", "formula": "C14H9NO2", "inchi": "InChI=1S/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H,15H2", "iupacName": "2-aminoanthracene-9,10-dione", "pubchem": "8341", "smiles": "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)N", "inchikey": "XOGPDSATLSAZEK-UHFFFAOYSA-N", "seeAlso": "compound:8341", "inScheme": "conceptscheme:chemische_stof", "notation": "2Aoatcnn", "prefLabel": "2-aminoanthrachinon" }, { "id": "concept:XOGYQVITULCUGU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "634-91-3", "formula": "C6H4Cl3N", "inchi": "InChI=1S/C6H4Cl3N/c7-4-1-3(10)2-5(8)6(4)9/h1-2H,10H2", "iupacName": "3,4,5-TRICHLOROANILINE", "pubchem": "12469", "smiles": "C1=C(C=C(C(=C1Cl)Cl)Cl)N", "inchikey": "XOGYQVITULCUGU-UHFFFAOYSA-N", "seeAlso": "compound:12469", "inScheme": "conceptscheme:chemische_stof", "notation": "345TClAn", "prefLabel": "3,4,5-trichlooraniline" }, { "id": "concept:XOIQMTLWECTKJL-PDHYURILSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "17090-79-8", "22136-43-2" ], "formula": "C36H61NaO11", "inchi": "InChI=1S/C36H62O11.Na/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40;/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40);/q;+1/p-1/t19-,20+,21+,22+,23+,24+,25-,26-,27+,28-,29-,30-,31-,33+,34-,35+,36-;/m0./s1", "iupacName": "sodium (2R,3S,4R)-4-[(2R,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2S,3R,5S)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoate", "pubchem": "5484043", "smiles": "CCC1(CCC(O1)C2(CCC3(O2)CC(C(C(O3)C(C)C(C(C)C(=O)[O-])OC)C)O)C)C4C(CC(O4)C5C(CC(C(O5)(CO)O)C)C)C.[Na+]", "inchikey": "XOIQMTLWECTKJL-PDHYURILSA-M", "seeAlso": "compound:5484043", "inScheme": "conceptscheme:chemische_stof", "notation": "monsn", "prefLabel": "monensin" }, { "id": "concept:XOJVVFBFDXDTEG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1921-70-6", "formula": "C19H40", "inchi": "InChI=1S/C19H40/c1-16(2)10-7-12-18(5)14-9-15-19(6)13-8-11-17(3)4/h16-19H,7-15H2,1-6H3", "iupacName": "2,6,10,14-Tetramethylpentadecane", "pubchem": "15979", "smiles": "CC(C)CCCC(C)CCCC(C)CCCC(C)C", "inchikey": "XOJVVFBFDXDTEG-UHFFFAOYSA-N", "seeAlso": "compound:15979", "inScheme": "conceptscheme:chemische_stof", "notation": "261014T4C1yC", "prefLabel": "2,6,10,14-tetramethylpentadecaan" }, { "id": "concept:XOKCJXZZNAUIQN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "27323-64-4", "34834-67-8", "37096-14-3", "79581-34-3" ], "formula": "C10H12N2O2", "inchi": "InChI=1S/C10H12N2O2/c1-12-8(5-9(13)10(12)14)7-3-2-4-11-6-7/h2-4,6,8-9,13H,5H2,1H3", "iupacName": "3-hydroxy-1-methyl-5-pyridin-3-ylpyrrolidin-2-one", "pubchem": "414", "smiles": "CN1C(CC(C1=O)O)C2=CN=CC=C2", "inchikey": "XOKCJXZZNAUIQN-UHFFFAOYSA-N", "seeAlso": "compound:414", "inScheme": "conceptscheme:chemische_stof", "notation": "HOxctnne", "prefLabel": "hydroxycotinine" }, { "id": "concept:XOPFESVZMSQIKC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "135100-29-7", "82097-50-5" ], "formula": "C14H16ClN5O5S", "inchi": "InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21)", "iupacName": "1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea", "pubchem": "73282", "smiles": "CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl", "inchikey": "XOPFESVZMSQIKC-UHFFFAOYSA-N", "seeAlso": "compound:73282", "inScheme": "conceptscheme:chemische_stof", "notation": "Tasfrn", "prefLabel": "triasulfuron" }, { "id": "concept:XOUQAVYLRNOXDO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "88-60-8", "formula": "C11H16O", "inchi": "InChI=1S/C11H16O/c1-8-5-6-9(10(12)7-8)11(2,3)4/h5-7,12H,1-4H3", "iupacName": "2-tert-Butyl-5-methylphenol", "pubchem": "6937", "smiles": "CC1=CC(=C(C=C1)C(C)(C)C)O", "inchikey": "XOUQAVYLRNOXDO-UHFFFAOYSA-N", "seeAlso": "compound:6937", "inScheme": "conceptscheme:chemische_stof", "notation": "211DC1yC2y5C", "prefLabel": "2-(1,1-dimethylethyl)-5-methylfenol" }, { "id": "concept:XOXHILFPRYWFOD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "80-32-0", "formula": "C10H9ClN4O2S", "inchi": "InChI=1S/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15)", "iupacName": "4-amino-N-(6-chloropyridazin-3-yl)benzenesulfonamide", "pubchem": "6634", "smiles": "C1=CC(=CC=C1N)S(=O)(=O)NC2=NN=C(C=C2)Cl", "inchikey": "XOXHILFPRYWFOD-UHFFFAOYSA-N", "seeAlso": "compound:6634", "altLabel": "sulfachloorpyridazine", "inScheme": "conceptscheme:chemische_stof", "notation": "sulfClprdzne", "prefLabel": "sulfachloropyridazine" }, { "id": "concept:XPCLSVISJWLKJE-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "25154-52-3", "27936-43-2" ], "formula": "C15H23KO", "inchi": "InChI=1S/C15H24O.K/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16;/h9-10,12-13,16H,2-8,11H2,1H3;/q;+1/p-1", "iupacName": "potassium 2-nonylphenolate", "pubchem": "168739", "smiles": "CCCCCCCCCC1=CC=CC=C1[O-].[K+]", "inchikey": "XPCLSVISJWLKJE-UHFFFAOYSA-M", "seeAlso": "compound:168739", "inScheme": "conceptscheme:chemische_stof", "notation": "C9yFol", "prefLabel": "nonylfenol" }, { "id": "concept:XPDWGBQVDMORPB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "185009-29-4", "75-46-7" ], "formula": "CHF3", "inchi": "InChI=1S/CHF3/c2-1(3)4/h1H", "iupacName": "Fluoroform", "pubchem": "6373", "smiles": "C(F)(F)F", "inchikey": "XPDWGBQVDMORPB-UHFFFAOYSA-N", "seeAlso": "compound:6373", "inScheme": "conceptscheme:chemische_stof", "notation": "HFK23", "prefLabel": "trifluormethaan" }, { "id": "concept:XPFVYQJUAUNWIW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "25212-86-6", "88161-36-8", "93793-62-5", "98-00-0" ], "formula": "C5H6O2", "inchi": "InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2", "iupacName": "furan-2-ylmethanol", "pubchem": "7361", "smiles": "C1=COC(=C1)CO", "inchikey": "XPFVYQJUAUNWIW-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2", "seeAlso": "compound:7361", "altLabel": [ "2-furaanmethanol", "furfurylalcohol" ], "inScheme": "conceptscheme:chemische_stof", "notation": "2furC1ol", "prefLabel": "furfurylalcohol" }, { "id": "concept:XPJVKCRENWUEJH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "4247-02-3", "formula": "C11H14O3", "inchi": "InChI=1S/C11H14O3/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h3-6,8,12H,7H2,1-2H3", "iupacName": "2-Methylpropyl 4-hydroxybenzoate", "pubchem": "20240", "smiles": "CC(C)COC(=O)C1=CC=C(C=C1)O", "inchikey": "XPJVKCRENWUEJH-UHFFFAOYSA-N", "seeAlso": "compound:20240", "inScheme": "conceptscheme:chemische_stof", "notation": "iC4yprbn", "prefLabel": "isobutylparabeen" }, { "id": "concept:XPKFTIYOZUJAGA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "94-85-9", "formula": "C10H15NO2", "inchi": "InChI=1S/C10H15NO2/c1-3-12-8-5-6-10(13-4-2)9(11)7-8/h5-7H,3-4,11H2,1-2H3", "iupacName": "2,5-Diethoxyaniline", "pubchem": "66756", "smiles": "CCOC1=CC(=C(C=C1)OCC)N", "inchikey": "XPKFTIYOZUJAGA-UHFFFAOYSA-N", "seeAlso": "compound:66756", "inScheme": "conceptscheme:chemische_stof", "notation": "25DC2oxAn", "prefLabel": "2,5-diethoxyaniline" }, { "id": "concept:XQEMNBNCQVQXMO-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "43222-48-6", "formula": "C18H20N2O4S", "inchi": "InChI=1S/C17H17N2.CH4O4S/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15;1-5-6(2,3)4/h3-13H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1", "iupacName": "1,2-dimethyl-3,5-diphenylpyrazol-1-ium; methyl sulfate", "pubchem": "39424", "smiles": "CN1C(=CC(=[N+]1C)C2=CC=CC=C2)C3=CC=CC=C3.COS(=O)(=O)[O-]", "inchikey": "XQEMNBNCQVQXMO-UHFFFAOYSA-M", "seeAlso": "compound:39424", "inScheme": "conceptscheme:chemische_stof", "notation": "DfzqtC1ySO4", "prefLabel": "difenzoquatmethylsulfaat" }, { "id": "concept:XQTLDIFVVHJORV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "117-18-0", "28804-67-3" ], "formula": "C6HCl4NO2", "inchi": "InChI=1S/C6HCl4NO2/c7-2-1-3(8)5(10)6(4(2)9)11(12)13/h1H", "iupacName": "1,2,4,5-Tetrachloro-3-nitrobenzene", "pubchem": "8330", "smiles": "C1=C(C(=C(C(=C1Cl)Cl)[N+](=O)[O-])Cl)Cl", "inchikey": "XQTLDIFVVHJORV-UHFFFAOYSA-N", "seeAlso": "compound:8330", "altLabel": "2,3,5,6-tetrachloornitrobenzeen", "inScheme": "conceptscheme:chemische_stof", "notation": "tecnzn", "prefLabel": "tecnazeen" }, { "id": "concept:XQUXKZZNEFRCAW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "39515-41-8", "64257-84-7" ], "formula": "C22H23NO3", "inchi": "InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3", "iupacName": "[cyano-[3-(phenoxy)phenyl]methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate", "pubchem": "47326", "smiles": "CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "inchikey": "XQUXKZZNEFRCAW-UHFFFAOYSA-N", "seeAlso": "compound:47326", "inScheme": "conceptscheme:chemische_stof", "notation": "fenpratn", "prefLabel": "fenpropathrin" }, { "id": "concept:XQVCBOLNTSUFGD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "5345-54-0", "formula": "C7H8ClNO", "inchi": "InChI=1S/C7H8ClNO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3", "iupacName": "3-Chloro-4-methoxyaniline", "pubchem": "21441", "smiles": "COC1=C(C=C(C=C1)N)Cl", "inchikey": "XQVCBOLNTSUFGD-UHFFFAOYSA-N", "seeAlso": "compound:21441", "inScheme": "conceptscheme:chemische_stof", "notation": "3Cl4C1oxAn", "prefLabel": "3-chloor-4-methoxyaniline" }, { "id": "concept:XQZXYNRDCRIARQ-LURJTMIESA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "60166-93-0", "formula": "C17H22I3N3O8", "inchi": "InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1", "iupacName": "N,N'-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide", "pubchem": "65492", "smiles": "CC(C(=O)NC1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I)O", "inchikey": "XQZXYNRDCRIARQ-LURJTMIESA-N", "seeAlso": "compound:65492", "altLabel": "jopamidol", "inScheme": "conceptscheme:chemische_stof", "notation": "jopmdl", "prefLabel": "iopamidol" }, { "id": "concept:XRHGWAGWAHHFLF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "42509-80-8", "57425-06-6", "65357-77-9" ], "formula": "C9H17ClN3O3PS", "inchi": "InChI=1S/C9H17ClN3O3PS/c1-5-14-17(18,15-6-2)16-9-11-8(10)13(12-9)7(3)4/h7H,5-6H2,1-4H3", "iupacName": "(5-chloro-1-propan-2-yl-1,2,4-triazol-3-yl)oxy-diethoxy-sulfanylidenephosphorane", "pubchem": "39223", "smiles": "CCOP(=S)(OCC)OC1=NN(C(=N1)Cl)C(C)C", "inchikey": "XRHGWAGWAHHFLF-UHFFFAOYSA-N", "seeAlso": "compound:39223", "inScheme": "conceptscheme:chemische_stof", "notation": "iszfs", "prefLabel": "isazofos" }, { "id": "concept:XRHVZWWRFMCBAZ-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11096-76-7", "129-67-9", "145-73-3" ], "formula": "C8H8Na2O5", "inchi": "InChI=1S/C8H10O5.2Na/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12;;/h3-6H,1-2H2,(H,9,10)(H,11,12);;/q;2*+1/p-2", "iupacName": "disodium 7-oxabicyclo[2.2.1]heptane-5,6-dicarboxylate", "pubchem": "8519", "smiles": "C1CC2C(C(C1O2)C(=O)[O-])C(=O)[O-].[Na+].[Na+]", "inchikey": "XRHVZWWRFMCBAZ-UHFFFAOYSA-L", "seeAlso": "compound:8519", "inScheme": "conceptscheme:chemische_stof", "notation": "endtl", "prefLabel": "endothal" }, { "id": "concept:XRJLAOUDSILTFT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "57369-32-1", "84930-99-4" ], "formula": "C11H11NO", "inchi": "InChI=1S/C11H11NO/c13-10-5-4-8-2-1-3-9-6-7-12(10)11(8)9/h1-3H,4-7H2", "iupacName": "1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one", "pubchem": "91665", "smiles": "C1CC(=O)N2CCC3=CC=CC1=C32", "inchikey": "XRJLAOUDSILTFT-UHFFFAOYSA-N", "seeAlso": "compound:91665", "inScheme": "conceptscheme:chemische_stof", "notation": "pyrqln", "prefLabel": "pyroquilon" }, { "id": "concept:XRQHTUDGPWMPKX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2588-03-6", "formula": "C7H17O3PS3", "inchi": "InChI=1S/C7H17O3PS3/c1-4-9-11(12,10-5-2)13-7-14(8)6-3/h4-7H2,1-3H3", "iupacName": "diethoxy-(ethylsulfinylmethylsulfanyl)-sulfanylidenephosphorane", "pubchem": "17424", "smiles": "CCOP(=S)(OCC)SCS(=O)CC", "inchikey": "XRQHTUDGPWMPKX-UHFFFAOYSA-N", "seeAlso": "compound:17424", "inScheme": "conceptscheme:chemische_stof", "notation": "forsfOxd", "prefLabel": "foraat-sulfoxide" }, { "id": "concept:XRQKNNNAKHZPSP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "108608-62-4", "37853-61-5" ], "formula": "C17H16Br4O2", "inchi": "InChI=1S/C17H16Br4O2/c1-17(2,9-5-11(18)15(22-3)12(19)6-9)10-7-13(20)16(23-4)14(21)8-10/h5-8H,1-4H3", "iupacName": "1,3-dibromo-5-[2-(3,5-dibromo-4-methoxyphenyl)propan-2-yl]-2-methoxybenzene", "pubchem": "37841", "smiles": "CC(C)(C1=CC(=C(C(=C1)Br)OC)Br)C2=CC(=C(C(=C2)Br)OC)Br", "inchikey": "XRQKNNNAKHZPSP-UHFFFAOYSA-N", "seeAlso": "compound:37841", "inScheme": "conceptscheme:chemische_stof", "notation": "TBBPADM", "prefLabel": "tetrabroombifenol dimethyl" }, { "id": "concept:XRWMGCFJVKDVMD-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "13146-86-6", "3282-73-3" ], "formula": "C26H56BrN", "inchi": "InChI=1S/C26H56N.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27(3,4)26-24-22-20-18-16-14-12-10-8-6-2;/h5-26H2,1-4H3;1H/q+1;/p-1", "iupacName": "didodecyl-dimethylazanium bromide", "pubchem": "18669", "smiles": "CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC.[Br-]", "inchikey": "XRWMGCFJVKDVMD-UHFFFAOYSA-M", "seeAlso": "compound:18669", "altLabel": "didodecyldimethylammonium", "inScheme": "conceptscheme:chemische_stof", "notation": "DC12yDC1yNH4", "prefLabel": "didodecyldimethylammonium bromide" }, { "id": "concept:XSFJVAJPIHIPKU-XWCQMRHXSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3385-03-3", "formula": "C24H31FO6", "inchi": "InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1", "iupacName": "(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one", "pubchem": "82153", "smiles": "CC1(OC2CC3C4CC(C5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C)F)C", "inchikey": "XSFJVAJPIHIPKU-XWCQMRHXSA-N", "seeAlso": "compound:82153", "inScheme": "conceptscheme:chemische_stof", "notation": "flunslde", "prefLabel": "flunisolide" }, { "id": "concept:XSNQECSCDATQEL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "18479-58-8", "25279-08-7" ], "formula": "C10H20O", "inchi": "InChI=1S/C10H20O/c1-5-9(2)7-6-8-10(3,4)11/h5,9,11H,1,6-8H2,2-4H3", "iupacName": "2,6-Dimethyloct-7-en-2-ol", "pubchem": "29096", "smiles": "CC(CCCC(C)(C)O)C=C", "inchikey": "XSNQECSCDATQEL-UHFFFAOYSA-N", "seeAlso": "compound:29096", "inScheme": "conceptscheme:chemische_stof", "notation": "DHmcnl", "prefLabel": "dihydromyrcenol" }, { "id": "concept:XSQUKJJJFZCRTK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "173144-80-4", "173994-65-5", "174693-33-5", "175276-38-7", "30535-50-3", "37955-36-5", "4744-36-9", "57-13-6" ], "formula": "CH4N2O", "inchi": "InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)", "iupacName": "UREA", "pubchem": "1176", "smiles": "C(=O)(N)N", "inchikey": "XSQUKJJJFZCRTK-UHFFFAOYSA-N", "seeAlso": "compound:1176", "inScheme": "conceptscheme:chemische_stof", "notation": "urum", "prefLabel": "ureum" }, { "id": "concept:XSTXAVWGXDQKEL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "52037-46-4", "79-01-6" ], "formula": "C2HCl3", "inchi": "InChI=1S/C2HCl3/c3-1-2(4)5/h1H", "iupacName": "1,1,2-trichloroethene", "pubchem": "6575", "smiles": "C(=C(Cl)Cl)Cl", "inchikey": "XSTXAVWGXDQKEL-UHFFFAOYSA-N", "comment": [ "VLAR II bijl. 4.4.2", "VLAR II Art. 5.4.3.1.4" ], "seeAlso": "compound:6575", "altLabel": [ "trichlooretheen (tri)", "trichlooretheen", "trichloorethyleen (tri)" ], "closeMatch": [ "wise:CAS_79-01-6", "concept:XSTXAVWGXDQKEL-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_79-01-6", "concept:XSTXAVWGXDQKEL-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_79-01-6", "concept:XSTXAVWGXDQKEL-UHFFFAOYSA-N" ], "notation": "TClC2e", "prefLabel": "trichloorethyleen", "semanticRelation": [ "wise:CAS_79-01-6", "concept:XSTXAVWGXDQKEL-UHFFFAOYSA-N" ] }, { "id": "concept:XSWVFEQKZFUULO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "71133-14-7", "formula": "C2HBrCl2O2", "inchi": "InChI=1S/C2HBrCl2O2/c3-2(4,5)1(6)7/h(H,6,7)", "iupacName": "2-bromo-2,2-dichloroacetic acid", "pubchem": "114809", "smiles": "C(=O)(C(Cl)(Cl)Br)O", "inchikey": "XSWVFEQKZFUULO-UHFFFAOYSA-N", "seeAlso": "compound:114809", "inScheme": "conceptscheme:chemische_stof", "notation": "BrDClHAc", "prefLabel": "broomdichloorazijnzuur" }, { "id": "concept:XSXIVVZCUAHUJO-HZJYTTRNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "5598-38-9", "formula": "C20H36O2", "inchi": "InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/b7-6-,10-9-", "iupacName": "(11Z,14Z)-icosa-11,14-dienoic acid", "pubchem": "6439848", "smiles": "CCCCCC=CCC=CCCCCCCCCCC(=O)O", "inchikey": "XSXIVVZCUAHUJO-HZJYTTRNSA-N", "seeAlso": "compound:6439848", "inScheme": "conceptscheme:chemische_stof", "notation": "c1114C20aDzr", "prefLabel": "cis-11,14-eicosadieenzuur" }, { "id": "concept:XSXWOBXNYNULJG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1322-69-6", "209859-96-1", "27193-28-8", "29932-96-5", "30105-54-5", "3884-95-5", "62744-41-6" ], "formula": "C14H22O", "inchi": "InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-8-6-7-9-12(11)15/h6-9,15H,10H2,1-5H3", "iupacName": "2-(2,4,4-trimethylpentan-2-yl)phenol", "pubchem": "62530", "smiles": "CC(C)(C)CC(C)(C)C1=CC=CC=C1O", "inchikey": "XSXWOBXNYNULJG-UHFFFAOYSA-N", "seeAlso": "compound:62530", "inScheme": "conceptscheme:chemische_stof", "notation": "sttC8yFol", "prefLabel": "som tertiair-octylfenol-isomeren" }, { "id": "concept:XTAHLACQOVXINQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "60851-34-5", "formula": "C12H2Cl6O", "inchi": "InChI=1S/C12H2Cl6O/c13-5-1-3-4-2-6(14)8(16)10(18)12(4)19-11(3)9(17)7(5)15/h1-2H", "iupacName": "2,3,4,6,7,8-HEXACHLORODIBENZOFURAN", "pubchem": "43495", "smiles": "C1=C2C3=CC(=C(C(=C3OC2=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "XTAHLACQOVXINQ-UHFFFAOYSA-N", "comment": [ "VLAR II+ bijlagen", "VLAR III (D3, diverse art) 'dioxinen en furanen'" ], "seeAlso": "compound:43495", "altLabel": [ "2,3,4,6,7,8-hexachloordibenzofuraan (hxcdf)", "2,3,4,6,7,8-hexachloordibenzofuraan", "2,3,4,6,7,8-hexachloordibenzofuran" ], "closeMatch": [ "wise:CAS_60851-34-5", "concept:XTAHLACQOVXINQ-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_60851-34-5", "concept:XTAHLACQOVXINQ-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_60851-34-5", "concept:XTAHLACQOVXINQ-UHFFFAOYSA-N" ], "notation": "PCDF130", "prefLabel": " 2,3,4,6,7,8-hexachloordibenzofuraan", "semanticRelation": [ "wise:CAS_60851-34-5", "concept:XTAHLACQOVXINQ-UHFFFAOYSA-N" ] }, { "id": "concept:XTEGARKTQYYJKE-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "13932-10-0", "14866-68-3" ], "formula": "ClO3-", "inchi": "InChI=1S/ClHO3/c2-1(3)4/h(H,2,3,4)/p-1", "iupacName": "Chlorate", "pubchem": "104770", "smiles": "[O-]Cl(=O)=O", "inchikey": "XTEGARKTQYYJKE-UHFFFAOYSA-M", "seeAlso": "compound:104770", "altLabel": "chloortrioxide", "closeMatch": [ "wise:CAS_14866-68-3", "concept:XTEGARKTQYYJKE-UHFFFAOYSA-M" ], "exactMatch": [ "wise:CAS_14866-68-3", "concept:XTEGARKTQYYJKE-UHFFFAOYSA-M" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_14866-68-3", "concept:XTEGARKTQYYJKE-UHFFFAOYSA-M" ], "notation": [ "ClO3", "ClTO" ], "prefLabel": "chloraat", "semanticRelation": [ "wise:CAS_14866-68-3", "concept:XTEGARKTQYYJKE-UHFFFAOYSA-M" ] }, { "id": "concept:XTEGVFVZDVNBPF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "46874-44-6", "81-04-9" ], "formula": "C10H8O6S2", "inchi": "InChI=1S/C10H8O6S2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)", "iupacName": "naphthalene-1,5-disulfonic acid", "pubchem": "6666", "smiles": "C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)S(=O)(=O)O", "inchikey": "XTEGVFVZDVNBPF-UHFFFAOYSA-N", "seeAlso": "compound:6666", "inScheme": "conceptscheme:chemische_stof", "notation": "15NafDsfzr", "prefLabel": "1,5-naftaleendisulfonzuur" }, { "id": "concept:XTFIVUDBNACUBN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "121-82-4", "204655-61-8", "50579-23-2", "53800-53-6", "57608-45-4", "82030-42-0" ], "formula": "C3H6N6O6", "inchi": "InChI=1S/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2", "iupacName": "1,3,5-trinitro-1,3,5-triazinane", "pubchem": "8490", "smiles": "C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]", "inchikey": "XTFIVUDBNACUBN-UHFFFAOYSA-N", "seeAlso": "compound:8490", "altLabel": "hexahydro-1,3,5-trinitro-1,3,5-triazin (RDX)", "inScheme": "conceptscheme:chemische_stof", "notation": "RDX", "prefLabel": "hexahydro-1,3,5-trinitro-1,3,5-triazin (rdx)" }, { "id": "concept:XTHFKEDIFFGKHM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "110-71-4", "173201-80-4", "24991-55-7" ], "formula": "C4H10O2", "inchi": "InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3", "iupacName": "1,2-Dimethoxyethane", "pubchem": "8071", "smiles": "COCCOC", "inchikey": "XTHFKEDIFFGKHM-UHFFFAOYSA-N", "seeAlso": "compound:8071", "inScheme": "conceptscheme:chemische_stof", "notation": "12DC1oxC2a", "prefLabel": "1,2-dimethoxyethaan" }, { "id": "concept:XTRDKALNCIHHNI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "606-20-2", "formula": "C7H6N2O4", "inchi": "InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3", "iupacName": "2-Methyl-1,3-dinitrobenzene", "pubchem": "11813", "smiles": "CC1=C(C=CC=C1[N+](=O)[O-])[N+](=O)[O-]", "inchikey": "XTRDKALNCIHHNI-UHFFFAOYSA-N", "seeAlso": "compound:11813", "inScheme": "conceptscheme:chemische_stof", "notation": "26DNO2Tol", "prefLabel": "2,6-dinitrotolueen" }, { "id": "concept:XTXRWKRVRITETP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "108-05-4", "220713-36-0", "61891-42-7", "82041-23-4", "85306-26-9" ], "formula": "C4H6O2", "inchi": "InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3", "iupacName": "Ethenyl acetate", "pubchem": "7904", "smiles": "CC(=O)OC=C", "inchikey": "XTXRWKRVRITETP-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2", "seeAlso": "compound:7904", "inScheme": "conceptscheme:chemische_stof", "notation": "vinactt", "prefLabel": "vinylacetaat" }, { "id": "concept:XUAWBXBYHDRROL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "39635-31-9", "formula": "C12H3Cl7", "inchi": "InChI=1S/C12H3Cl7/c13-6-1-4(2-7(14)10(6)17)5-3-8(15)11(18)12(19)9(5)16/h1-3H", "iupacName": "1,2,3,4-tetrachloro-5-(3,4,5-trichlorophenyl)benzene", "pubchem": "38306", "smiles": "C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl", "inchikey": "XUAWBXBYHDRROL-UHFFFAOYSA-N", "comment": "VLAR III (D3) 'dioxineachtige PCB's'", "seeAlso": "compound:38306", "altLabel": [ "2,3,3',4,4',5,5'-heptachloorbifenyl (pcb189)", "PCB 189", "pcb 189" ], "closeMatch": [ "wise:CAS_39635-31-9", "concept:XUAWBXBYHDRROL-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_39635-31-9", "concept:XUAWBXBYHDRROL-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_39635-31-9", "concept:XUAWBXBYHDRROL-UHFFFAOYSA-N" ], "notation": "PCB189", "prefLabel": "2,3,3',4,4',5,5 '-heptachlorobifenyl", "semanticRelation": [ "wise:CAS_39635-31-9", "concept:XUAWBXBYHDRROL-UHFFFAOYSA-N" ] }, { "id": "concept:XUDJZDNUVZHSKZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2442-49-1", "formula": "C25H50O2", "inchi": "InChI=1S/C25H50O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27-2/h3-24H2,1-2H3", "iupacName": "Methyl tetracosanoate", "pubchem": "75546", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC", "inchikey": "XUDJZDNUVZHSKZ-UHFFFAOYSA-N", "seeAlso": "compound:75546", "inScheme": "conceptscheme:chemische_stof", "notation": "C24azrC1yEsr", "prefLabel": "tetracosaanzuur, methylester" }, { "id": "concept:XUGNVMKQXJXZCD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "142-91-6", "formula": "C19H38O2", "inchi": "InChI=1S/C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3/h18H,4-17H2,1-3H3", "iupacName": "propan-2-yl hexadecanoate", "pubchem": "8907", "smiles": "CCCCCCCCCCCCCCCC(=O)OC(C)C", "inchikey": "XUGNVMKQXJXZCD-UHFFFAOYSA-N", "seeAlso": "compound:8907", "inScheme": "conceptscheme:chemische_stof", "notation": "iC3ypmtt", "prefLabel": "isopropylpalmitaat" }, { "id": "concept:XUIIKFGFIJCVMT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "300-30-1", "51-48-9" ], "formula": "C15H11I4NO4", "inchi": "InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)", "iupacName": "2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid", "pubchem": "853", "smiles": "C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N", "inchikey": "XUIIKFGFIJCVMT-UHFFFAOYSA-N", "seeAlso": "compound:853", "inScheme": "conceptscheme:chemische_stof", "notation": "levtrxne", "prefLabel": "levothyroxine" }, { "id": "concept:XUIMIQQOPSSXEZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "152284-21-4", "157383-37-4", "160371-18-6", "17375-03-0", "71536-23-7", "72516-01-9", "72516-02-0", "72516-03-1", "7440-21-3", "7803-62-5", "90337-93-2" ], "formula": "Si", "inchi": "InChI=1S/Si", "iupacName": "Silicon", "pubchem": "5461123", "smiles": "[Si]", "inchikey": "XUIMIQQOPSSXEZ-UHFFFAOYSA-N", "seeAlso": "compound:5461123", "closeMatch": [ "wise:CAS_7440-21-3", "concept:XUIMIQQOPSSXEZ-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_7440-21-3", "concept:XUIMIQQOPSSXEZ-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_7440-21-3", "concept:XUIMIQQOPSSXEZ-UHFFFAOYSA-N" ], "notation": "Si", "prefLabel": "silicium", "semanticRelation": [ "wise:CAS_7440-21-3", "concept:XUIMIQQOPSSXEZ-UHFFFAOYSA-N" ] }, { "id": "concept:XUKUURHRXDUEBC-KAYWLYCHSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "134523-00-5", "formula": "C33H35FN2O5", "inchi": "InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1", "iupacName": "(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid", "pubchem": "60823", "smiles": "CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4", "inchikey": "XUKUURHRXDUEBC-KAYWLYCHSA-N", "seeAlso": "compound:60823", "inScheme": "conceptscheme:chemische_stof", "notation": "atvttne", "prefLabel": "atorvastatine" }, { "id": "concept:XUXNAKZDHHEHPC-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "38869-75-9", "38869-76-0", "7789-38-0" ], "formula": "BrNaO3", "inchi": "InChI=1S/BrHO3.Na/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1", "iupacName": "SODIUM BROMATE", "pubchem": "24607", "smiles": "[O-]Br(=O)=O.[Na+]", "inchikey": "XUXNAKZDHHEHPC-UHFFFAOYSA-M", "seeAlso": "compound:24607", "inScheme": "conceptscheme:chemische_stof", "notation": "NaBrO3", "prefLabel": "natriumbromaat" }, { "id": "concept:XVOKUMIPKHGGTN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "81335-77-5", "formula": "C15H19N3O3", "inchi": "InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)", "iupacName": "5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid", "pubchem": "54740", "smiles": "CCC1=CC(=C(N=C1)C2=NC(C(=O)N2)(C)C(C)C)C(=O)O", "inchikey": "XVOKUMIPKHGGTN-UHFFFAOYSA-N", "seeAlso": "compound:54740", "inScheme": "conceptscheme:chemische_stof", "notation": "imztpr", "prefLabel": "imazethapyr" }, { "id": "concept:XWPZUHJBOLQNMN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "125116-23-6", "formula": "C17H22ClN3O", "inchi": "InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3", "iupacName": "5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol", "pubchem": "86210", "smiles": "CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C", "inchikey": "XWPZUHJBOLQNMN-UHFFFAOYSA-N", "seeAlso": "compound:86210", "inScheme": "conceptscheme:chemische_stof", "notation": "metcnzl", "prefLabel": "metconazool" }, { "id": "concept:XWSLYQXUTWUIKM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "152-18-1", "formula": "C3H9O3PS", "inchi": "InChI=1S/C3H9O3PS/c1-4-7(8,5-2)6-3/h1-3H3", "iupacName": "trimethoxy-sulfanylidenephosphorane", "pubchem": "9038", "smiles": "COP(=S)(OC)OC", "inchikey": "XWSLYQXUTWUIKM-UHFFFAOYSA-N", "seeAlso": "compound:9038", "inScheme": "conceptscheme:chemische_stof", "notation": "TC1ytoPO4", "prefLabel": "trimethylthiofosfaat" }, { "id": "concept:XWTYSIMOBUGWOL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "23031-25-6", "46719-29-3" ], "formula": "C12H19NO3", "inchi": "InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3", "iupacName": "5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol", "pubchem": "5403", "smiles": "CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O", "inchikey": "XWTYSIMOBUGWOL-UHFFFAOYSA-N", "seeAlso": "compound:5403", "inScheme": "conceptscheme:chemische_stof", "notation": "terbtlne", "prefLabel": "terbutaline" }, { "id": "concept:XXBDWLFCJWSEKW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "103-83-3", "28262-13-7", "59125-51-8" ], "formula": "C9H13N", "inchi": "InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3", "iupacName": "N,N-dimethyl-1-phenylmethanamine", "pubchem": "7681", "smiles": "CN(C)CC1=CC=CC=C1", "inchikey": "XXBDWLFCJWSEKW-UHFFFAOYSA-N", "seeAlso": "compound:7681", "inScheme": "conceptscheme:chemische_stof", "notation": "DC1ybenzAe", "prefLabel": "dimethylbenzylamine" }, { "id": "concept:XXIDKSWYSYEFAG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "21343-86-2", "6294-34-4" ], "formula": "C6H12Cl3O3P", "inchi": "InChI=1S/C6H12Cl3O3P/c7-1-4-11-13(10,6-3-9)12-5-2-8/h1-6H2", "iupacName": "1-chloro-2-(2-chloroethoxy-(2-chloroethyl)phosphoryl)oxyethane", "pubchem": "80518", "smiles": "C(CCl)OP(=O)(CCCl)OCCCl", "inchikey": "XXIDKSWYSYEFAG-UHFFFAOYSA-N", "seeAlso": "compound:80518", "inScheme": "conceptscheme:chemische_stof", "notation": "b2ClC2y2ClC2", "prefLabel": "bis(2-chloorethyl)2-chloorethylfosfonaat" }, { "id": "concept:XXOYNJXVWVNOOJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "101-42-8", "formula": "C9H12N2O", "inchi": "InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12)", "iupacName": "1,1-Dimethyl-3-phenylurea", "pubchem": "7560", "smiles": "CN(C)C(=O)NC1=CC=CC=C1", "inchikey": "XXOYNJXVWVNOOJ-UHFFFAOYSA-N", "seeAlso": "compound:7560", "inScheme": "conceptscheme:chemische_stof", "notation": "fenrn", "prefLabel": "fenuron" }, { "id": "concept:XXPRRHYTDCWGRP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "27177-05-5", "41506-14-3" ], "formula": "C31H56O9", "inchi": "InChI=1S/C31H56O9/c1-2-3-4-5-6-7-8-9-30-10-12-31(13-11-30)40-29-28-39-27-26-38-25-24-37-23-22-36-21-20-35-19-18-34-17-16-33-15-14-32/h10-13,32H,2-9,14-29H2,1H3", "iupacName": "2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol", "pubchem": "72384", "smiles": "CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCO", "inchikey": "XXPRRHYTDCWGRP-UHFFFAOYSA-N", "seeAlso": "compound:72384", "inScheme": "conceptscheme:chemische_stof", "notation": "NPEO8", "prefLabel": "nonylfenoloctaethoxylaat" }, { "id": "concept:XXROGKLTLUQVRX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "107-18-6", "formula": "C3H6O", "inchi": "InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2", "iupacName": "prop-2-en-1-ol", 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"casNumber": "836-30-6", "formula": "C12H10N2O2", "inchi": "InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H", "iupacName": "4-Nitro-N-phenylaniline", "pubchem": "13271", "smiles": "C1=CC=C(C=C1)NC2=CC=C(C=C2)[N+](=O)[O-]", "inchikey": "XXYMSQQCBUKFHE-UHFFFAOYSA-N", "seeAlso": "compound:13271", "inScheme": "conceptscheme:chemische_stof", "notation": "4NO2DFyAe", "prefLabel": "4-nitrodifenylamine" }, { "id": "concept:XYBSIYMGXVUVGY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "5436-43-1", "formula": "C12H6Br4O", "inchi": "InChI=1S/C12H6Br4O/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6H", "iupacName": "2,4-dibromo-1-(2,4-dibromophenoxy)benzene", "pubchem": "95170", "smiles": "C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2)Br)Br", "inchikey": "XYBSIYMGXVUVGY-UHFFFAOYSA-N", "seeAlso": "compound:95170", "altLabel": [ "2,2',4,4'-tetrabroomdifenylether", "bde 47" ], "closeMatch": [ "wise:CAS_5436-43-1", "concept:XYBSIYMGXVUVGY-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_5436-43-1", "concept:XYBSIYMGXVUVGY-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_5436-43-1", "concept:XYBSIYMGXVUVGY-UHFFFAOYSA-N" ], "notation": "PBDE47", "prefLabel": "2,2',4,4'-tetrabroomdifenylether (bde47)", "semanticRelation": [ "wise:CAS_5436-43-1", "concept:XYBSIYMGXVUVGY-UHFFFAOYSA-N" ] }, { "id": "concept:XYFCBTPGUUZFHI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "167076-44-0", "29879-37-6", "7803-51-2" ], "formula": "H3P", "inchi": "InChI=1S/H3P/h1H3", "iupacName": "['phosphane', '$l^{1}-phosphane']", "pubchem": "24404", "smiles": "P", "inchikey": "XYFCBTPGUUZFHI-UHFFFAOYSA-N", "comment": [ "VLAREM II bijlage 4.4.2", "VLAR III (D3) 'fosforwaterstof'" ], "seeAlso": "compound:24404", "altLabel": "fosforwaterstof of fosfine of fosfaan?", "inScheme": "conceptscheme:chemische_stof", "notation": "fosfne", "prefLabel": "fosfine" }, { "id": "concept:XYLMUPLGERFSHI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "25014-31-7", "42612-14-6", "98-83-9" ], "formula": "C9H10", "inchi": "InChI=1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3", "iupacName": "prop-1-en-2-ylbenzene", "pubchem": "7407", "smiles": "CC(=C)C1=CC=CC=C1", "inchikey": "XYLMUPLGERFSHI-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2", "seeAlso": "compound:7407", "altLabel": "alfa-methylstyreen", "inScheme": "conceptscheme:chemische_stof", "notation": "aC1ysrn", "prefLabel": "isopropenylbenzeen (alfa-methylstyreen)" }, { "id": "concept:XZWYZXLIPXDOLR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "4931-70-8", "657-24-9" ], "formula": "C4H11N5", "inchi": "InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)", "iupacName": "3-(diaminomethylidene)-1,1-dimethylguanidine", "pubchem": "4091", "smiles": "CN(C)C(=N)N=C(N)N", "inchikey": "XZWYZXLIPXDOLR-UHFFFAOYSA-N", "seeAlso": "compound:4091", "inScheme": "conceptscheme:chemische_stof", "notation": "metfmne", "prefLabel": "metformine" }, { "id": "concept:XZZNDPSIHUTMOC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "115-86-6", "402955-02-6" ], "formula": "C18H15O4P", "inchi": "InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H", "iupacName": "['Triphenyl phosphate', 'hydroxy-tris(phenoxy)phosphanium']", "pubchem": "8289", "smiles": "C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3", "inchikey": "XZZNDPSIHUTMOC-UHFFFAOYSA-N", "seeAlso": "compound:8289", "inScheme": "conceptscheme:chemische_stof", "notation": "TFyPO4", "prefLabel": "trifenylfosfaat" }, { "id": "concept:YACLQRRMGMJLJV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "126-99-8", "184963-09-5" ], "formula": "C4H5Cl", "inchi": "InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2", "iupacName": "2-Chlorobuta-1,3-diene", "pubchem": "31369", "smiles": "C=CC(=C)Cl", "inchikey": "YACLQRRMGMJLJV-UHFFFAOYSA-N", "seeAlso": "compound:31369", "altLabel": "2-chloor-1,3-butadieen", "closeMatch": [ "wise:CAS_126-99-8", "concept:YACLQRRMGMJLJV-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_126-99-8", "concept:YACLQRRMGMJLJV-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_126-99-8", "concept:YACLQRRMGMJLJV-UHFFFAOYSA-N" ], "notation": "Clpn", "prefLabel": "chloropreen", "semanticRelation": [ "wise:CAS_126-99-8", "concept:YACLQRRMGMJLJV-UHFFFAOYSA-N" ] }, { "id": "concept:YADOEPHJIBKBCN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "59483-54-4", "formula": "C6H5ClN2O2", "inchi": "InChI=1S/C6H5ClN2O2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H,8H2", "iupacName": "3-Chloro-2-nitroaniline", "pubchem": "101068", "smiles": "C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])N", "inchikey": "YADOEPHJIBKBCN-UHFFFAOYSA-N", "seeAlso": "compound:101068", "inScheme": "conceptscheme:chemische_stof", "notation": "3Cl2NO2An", "prefLabel": "3-chloor-2-nitroaniline" }, { "id": "concept:YAHNWSSFXMVPOU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "65510-44-3", "formula": "C12H5Cl5", "inchi": "InChI=1S/C12H5Cl5/c13-7-1-2-8(9(14)5-7)6-3-10(15)12(17)11(16)4-6/h1-5H", "iupacName": "1,2,3-trichloro-5-(2,4-dichlorophenyl)benzene", "pubchem": "47650", "smiles": "C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl", "inchikey": "YAHNWSSFXMVPOU-UHFFFAOYSA-N", "comment": "VLAR III (D3) 'dioxineachtige PCB's'", "seeAlso": "compound:47650", "altLabel": [ "2',3,4,4',5-pentachloorbifenyl (pcb123)", "2,3',4,4',5'-pentachloorbifenyl", "pcb 123" ], "closeMatch": [ "wise:CAS_65510-44-3", "concept:YAHNWSSFXMVPOU-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_65510-44-3", "concept:YAHNWSSFXMVPOU-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_65510-44-3", "concept:YAHNWSSFXMVPOU-UHFFFAOYSA-N" ], "notation": "PCB123", "prefLabel": "PCB 123", "semanticRelation": [ "wise:CAS_65510-44-3", "concept:YAHNWSSFXMVPOU-UHFFFAOYSA-N" ] }, { "id": "concept:YAIKCRUPEVOINQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "117-62-4", "formula": "C10H9NO6S2", "inchi": "InChI=1S/C10H9NO6S2/c11-8-5-4-6-7(10(8)19(15,16)17)2-1-3-9(6)18(12,13)14/h1-5H,11H2,(H,12,13,14)(H,15,16,17)", "iupacName": "2-Aminonaphthalene-1,5-disulfonic acid", "pubchem": "8338", "smiles": "C1=CC2=C(C=CC(=C2S(=O)(=O)O)N)C(=C1)S(=O)(=O)O", "inchikey": "YAIKCRUPEVOINQ-UHFFFAOYSA-N", "seeAlso": "compound:8338", "inScheme": "conceptscheme:chemische_stof", "notation": "2AoNaf15Dsfz", "prefLabel": "2-aminonaftaleen-1,5-disulfonzuur" }, { "id": "concept:YAPQBXQYLJRXSA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "83-67-0", "formula": "C7H8N4O2", "inchi": "InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)", "iupacName": "3,7-dimethylpurine-2,6-dione", "pubchem": "5429", "smiles": "CN1C=NC2=C1C(=O)NC(=O)N2C", "inchikey": "YAPQBXQYLJRXSA-UHFFFAOYSA-N", "seeAlso": "compound:5429", "inScheme": "conceptscheme:chemische_stof", "notation": "theobmne", "prefLabel": "theobromine" }, { "id": "concept:YASAKCUCGLMORW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "122320-73-4", "formula": "C18H19N3O3S", "inchi": "InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)", "iupacName": "5-[[4-[2-(methyl-pyridin-2-ylamino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione", "pubchem": "77999", "smiles": "CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3", "inchikey": "YASAKCUCGLMORW-UHFFFAOYSA-N", "seeAlso": "compound:77999", "inScheme": "conceptscheme:chemische_stof", "notation": "rosgtzn", "prefLabel": "rosiglitazon" }, { "id": "concept:YASYVMFAVPKPKE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "115096-11-2", "30560-19-1" ], "formula": "C4H10NO3PS", "inchi": "InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)", "iupacName": "N-(methoxy-methylsulfanylphosphoryl)acetamide", "pubchem": "1982", "smiles": "CC(=O)NP(=O)(OC)SC", "inchikey": "YASYVMFAVPKPKE-UHFFFAOYSA-N", "seeAlso": "compound:1982", "inScheme": "conceptscheme:chemische_stof", "notation": "acft", "prefLabel": "acefaat" }, { "id": "concept:YATDSXRLIUJOQN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "67640-14-6", "formula": "C15H11Cl2F5O2", "inchi": "InChI=1S/C15H11Cl2F5O2/c1-15(2)6(3-7(16)17)8(15)14(23)24-4-5-9(18)11(20)13(22)12(21)10(5)19/h3,6,8H,4H2,1-2H3", "iupacName": "(2,3,4,5,6-pentafluorophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate", "pubchem": "128901", "smiles": "CC1(C(C1C(=O)OCC2=C(C(=C(C(=C2F)F)F)F)F)C=C(Cl)Cl)C", "inchikey": "YATDSXRLIUJOQN-UHFFFAOYSA-N", "seeAlso": "compound:128901", "inScheme": "conceptscheme:chemische_stof", "notation": "fenftn", "prefLabel": "fenfluthrin" }, { "id": "concept:YATIGPZCMOYEGE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "37853-59-1", "59764-36-2" ], "formula": "C14H8Br6O2", "inchi": "InChI=1S/C14H8Br6O2/c15-7-3-9(17)13(10(18)4-7)21-1-2-22-14-11(19)5-8(16)6-12(14)20/h3-6H,1-2H2", "iupacName": "1,3,5-tribromo-2-[2-(2,4,6-tribromophenoxy)ethoxy]benzene", "pubchem": "37840", "smiles": "C1=C(C=C(C(=C1Br)OCCOC2=C(C=C(C=C2Br)Br)Br)Br)Br", "inchikey": "YATIGPZCMOYEGE-UHFFFAOYSA-N", "seeAlso": "compound:37840", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "bis(tribroomfenoxy)-ethaan" }, { "id": "concept:YAYNEUUHHLGGAH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "112-52-7", "formula": "C12H25Cl", "inchi": "InChI=1S/C12H25Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-12H2,1H3", "iupacName": "1-Chlorododecane", "pubchem": "8192", "smiles": "CCCCCCCCCCCCCl", "inchikey": "YAYNEUUHHLGGAH-UHFFFAOYSA-N", "seeAlso": "compound:8192", "inScheme": "conceptscheme:chemische_stof", "notation": "1ClC12a", "prefLabel": "1-chloordodecaan" }, { "id": "concept:YBGZDTIWKVFICR-JLHYYAGUSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "155867-04-2", "5466-77-3" ], "formula": "C18H26O3", "inchi": "InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+", "iupacName": "['2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate', '2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate']", "pubchem": "5355130", "smiles": "CCCCC(CC)COC(=O)C=CC1=CC=C(C=C1)OC", "inchikey": "YBGZDTIWKVFICR-JLHYYAGUSA-N", "seeAlso": "compound:5355130", "altLabel": "2-ethylhexyl-4-methoxycinnamaat", "closeMatch": [ "wise:CAS_5466-77-3", "concept:YBGZDTIWKVFICR-JLHYYAGUSA-N" ], "exactMatch": [ "wise:CAS_5466-77-3", "concept:YBGZDTIWKVFICR-JLHYYAGUSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_5466-77-3", "concept:YBGZDTIWKVFICR-JLHYYAGUSA-N" ], "notation": "2C2yC6y4C1ox", "prefLabel": "octinoxaat", "semanticRelation": [ "wise:CAS_5466-77-3", "concept:YBGZDTIWKVFICR-JLHYYAGUSA-N" ] }, { "id": "concept:YBNLWIZAWPBUKQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3064-70-8", "formula": "C2Cl6O2S", "inchi": "InChI=1S/C2Cl6O2S/c3-1(4,5)11(9,10)2(6,7)8", "iupacName": "trichloro-(trichloromethylsulfonyl)methane", "pubchem": "62478", "smiles": "C(S(=O)(=O)C(Cl)(Cl)Cl)(Cl)(Cl)Cl", "inchikey": "YBNLWIZAWPBUKQ-UHFFFAOYSA-N", "seeAlso": "compound:62478", "inScheme": "conceptscheme:chemische_stof", "notation": "bisTClC1ysfn", "prefLabel": "bis(trichloormethyl)sulfon" }, { "id": "concept:YBQZXXMEJHZYMB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "122-66-7", "38622-18-3", "55299-18-8" ], "formula": "C12H12N2", "inchi": "InChI=1S/C12H12N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10,13-14H", "iupacName": "1,2-di(phenyl)hydrazine", "pubchem": "31222", "smiles": "C1=CC=C(C=C1)NNC2=CC=CC=C2", "inchikey": "YBQZXXMEJHZYMB-UHFFFAOYSA-N", "seeAlso": "compound:31222", "inScheme": "conceptscheme:chemische_stof", "notation": "12DFyhdzne", "prefLabel": "1,2-difenylhydrazine" }, { "id": "concept:YBRBMKDOPFTVDT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "75-64-9", "94896-77-2" ], "formula": "C4H11N", "inchi": "InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3", "iupacName": "2-methylpropan-2-amine", "pubchem": "6385", "smiles": "CC(C)(C)N", "inchikey": "YBRBMKDOPFTVDT-UHFFFAOYSA-N", "seeAlso": "compound:6385", "inScheme": "conceptscheme:chemische_stof", "notation": "ttC4yAe", "prefLabel": "tert-butylamine" }, { "id": "concept:YBRVSVVVWCFQMG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "101-77-9", "28602-61-1", "83712-44-1" ], "formula": "C13H14N2", "inchi": "InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2", "iupacName": "4-[(4-aminophenyl)methyl]aniline", "pubchem": "7577", "smiles": "C1=CC(=CC=C1CC2=CC=C(C=C2)N)N", "inchikey": "YBRVSVVVWCFQMG-UHFFFAOYSA-N", "seeAlso": "compound:7577", "altLabel": "4,4'-methyleendianiline", "inScheme": "conceptscheme:chemische_stof", "notation": "44C1yeDAn", "prefLabel": "4,4'-diaminodifenylmethaan" }, { "id": "concept:YBUIAJZFOGJGLJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "126239-49-4", "32388-55-9", "68039-35-0" ], "formula": "C17H26O", "inchi": "InChI=1S/C17H26O/c1-10-6-7-15-16(4,5)14-9-17(10,15)8-13(11(14)2)12(3)18/h10,14-15H,6-9H2,1-5H3", "iupacName": "1-(2,6,6,8-tetramethyl-9-tricyclo[5.3.1.01,5]undec-8-enyl)ethanone", "pubchem": "107065", "smiles": "CC1CCC2C13CC(C2(C)C)C(=C(C3)C(=O)C)C", "inchikey": "YBUIAJZFOGJGLJ-UHFFFAOYSA-N", "seeAlso": "compound:107065", "inScheme": "conceptscheme:chemische_stof", "notation": "ATCD", "prefLabel": "acetylcedreen" }, { "id": "concept:YBYIRNPNPLQARY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "71551-80-9", "9003-64-9", "95-13-6" ], "formula": "C9H8", "inchi": "InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2", "iupacName": "1H-Indene", "pubchem": "7219", "smiles": "C1C=CC2=CC=CC=C21", "inchikey": "YBYIRNPNPLQARY-UHFFFAOYSA-N", "seeAlso": "compound:7219", "inScheme": "conceptscheme:chemische_stof", "notation": "inde", "prefLabel": "indeen" }, { "id": "concept:YCIHPQHVWDULOY-FMZCEJRJSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "64-75-5", "formula": "C22H25ClN2O8", "inchi": "InChI=1S/C22H24N2O8.ClH/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;/h4-6,9-10,15,25-26,30-32H,7,23H2,1-3H3;1H/b20-14-;/t9-,10-,15-,21+,22-;/m0./s1", "iupacName": "(2Z,4S,4aS,5aS,6S,12aS)-2-(amino-hydroxymethylidene)-4-dimethylamino-6,10,11,12a-tetrahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione hydrochloride", "pubchem": "5282243", "smiles": "CC1(C2CC3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)N(C)C)O.Cl", "inchikey": "YCIHPQHVWDULOY-FMZCEJRJSA-N", "seeAlso": "compound:5282243", "inScheme": "conceptscheme:chemische_stof", "notation": "T4cycnHCl", "prefLabel": "tetracycline hydrochloride" }, { "id": "concept:YCIMNLLNPGFGHC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "120-80-9", "12385-08-9", "16474-89-8", "16474-90-1", "37349-32-9" ], "formula": "C6H6O2", "inchi": "InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H", "iupacName": "benzene-1,2-diol", "pubchem": "289", "smiles": "C1=CC=C(C(=C1)O)O", "inchikey": "YCIMNLLNPGFGHC-UHFFFAOYSA-N", "seeAlso": "compound:289", "inScheme": "conceptscheme:chemische_stof", "notation": "12DHOxBen", "prefLabel": "1,2-dihydroxybenzeen" }, { "id": "concept:YCLUIPQDHHPDJJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "57653-85-7", "formula": "C12H2Cl6O2", "inchi": "InChI=1S/C12H2Cl6O2/c13-3-1-5-11(9(17)7(3)15)20-6-2-4(14)8(16)10(18)12(6)19-5/h1-2H", "iupacName": "1,2,3,6,7,8-hexachlorooxanthrene", "pubchem": "42540", "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=CC(=C(C(=C3O2)Cl)Cl)Cl", "inchikey": "YCLUIPQDHHPDJJ-UHFFFAOYSA-N", "comment": [ "VLAR II+ bijlagen", "VLAR III (D3, diverse art) 'dioxinen en furanen'" ], "seeAlso": "compound:42540", "altLabel": [ " 1,2,3,6,7,8-hexachloordibenzodioxine", "1,2,3,6,7,8-hexachloordibenzo-para-dioxine", "1,2,3,6,7,8-hexachloordibenzodioxine (hxcdd)", "1,2,3,6,7,8-hexachloordibenzodioxine" ], "closeMatch": [ "wise:CAS_57653-85-7", "concept:YCLUIPQDHHPDJJ-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_57653-85-7", "concept:YCLUIPQDHHPDJJ-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_57653-85-7", "concept:YCLUIPQDHHPDJJ-UHFFFAOYSA-N" ], "notation": "PCDD67", "prefLabel": "1,2,3,6,7,8-hexachloordibenzo-p-dioxine", "semanticRelation": [ "wise:CAS_57653-85-7", "concept:YCLUIPQDHHPDJJ-UHFFFAOYSA-N" ] }, { "id": "concept:YCMLQMDWSXFTIF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1333-07-9", "8013-74-9", "88-19-7" ], "formula": "C7H9NO2S", "inchi": "InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)", "iupacName": "2-Methylbenzenesulfonamide", "pubchem": "6924", "smiles": "CC1=CC=CC=C1S(=O)(=O)N", "inchikey": "YCMLQMDWSXFTIF-UHFFFAOYSA-N", "seeAlso": "compound:6924", "altLabel": "o-tolueensulfonamide", "inScheme": "conceptscheme:chemische_stof", "notation": [ "TSA", "oTolsfAd" ], "prefLabel": "tolueensulfonamide" }, { "id": "concept:YCOXTKKNXUZSKD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "95-65-8", "formula": "C8H10O", "inchi": "InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3", "iupacName": "3,4-Dimethylphenol", "pubchem": "7249", "smiles": "CC1=C(C=C(C=C1)O)C", "inchikey": "YCOXTKKNXUZSKD-UHFFFAOYSA-N", "seeAlso": "compound:7249", "closeMatch": [ "wise:CAS_95-65-8", "concept:YCOXTKKNXUZSKD-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_95-65-8", "concept:YCOXTKKNXUZSKD-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_95-65-8", "concept:YCOXTKKNXUZSKD-UHFFFAOYSA-N" ], "notation": "34DC1yFol", "prefLabel": "3,4-dimethylfenol", "semanticRelation": [ "wise:CAS_95-65-8", "concept:YCOXTKKNXUZSKD-UHFFFAOYSA-N" ] }, { "id": "concept:YCOZIPAWZNQLMR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "629-62-9", "formula": "C15H32", "inchi": "InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3", "iupacName": "Pentadecane", "pubchem": "12391", "smiles": "CCCCCCCCCCCCCCC", "inchikey": "YCOZIPAWZNQLMR-UHFFFAOYSA-N", "seeAlso": "compound:12391", "inScheme": "conceptscheme:chemische_stof", "notation": "NC15a", "prefLabel": "n-pentadecaan" }, { "id": "concept:YEDUAINPPJYDJZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "4464-59-9", "60362-05-2", "92353-21-4", "934-34-9" ], "formula": "C7H5NOS", "inchi": "InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)", "iupacName": "3H-1,3-benzothiazol-2-one", "pubchem": "13625", "smiles": "C1=CC=C2C(=C1)NC(=O)S2", "inchikey": "YEDUAINPPJYDJZ-UHFFFAOYSA-N", "seeAlso": "compound:13625", "altLabel": "2-hydroxybenzothiazol", "inScheme": "conceptscheme:chemische_stof", "notation": "2HOxbenztazl", "prefLabel": "hydroxybenzothiazole" }, { "id": "concept:YEHGKFOTJWYCBN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "6316-30-9", "formula": "C18H28O2", "inchi": "InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-13-16-20-18(19)17-14-11-10-12-15-17/h10-12,14-15H,2-9,13,16H2,1H3", "iupacName": "Undecyl benzoate", "pubchem": "229159", "smiles": "CCCCCCCCCCCOC(=O)C1=CC=CC=C1", "inchikey": "YEHGKFOTJWYCBN-UHFFFAOYSA-N", "seeAlso": "compound:229159", "inScheme": "conceptscheme:chemische_stof", "notation": "C11ybzat", "prefLabel": "undecylbenzoaat" }, { "id": "concept:YEHHNHSVUHPNNT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "127-90-2", "formula": "C6H6Cl8O", "inchi": "InChI=1S/C6H6Cl8O/c7-3(1-5(9,10)11)15-4(8)2-6(12,13)14/h3-4H,1-2H2", "iupacName": "1,1,1,3-tetrachloro-3-(1,3,3,3-tetrachloropropoxy)propane", "pubchem": "31393", "smiles": "C(C(OC(CC(Cl)(Cl)Cl)Cl)Cl)C(Cl)(Cl)Cl", "inchikey": "YEHHNHSVUHPNNT-UHFFFAOYSA-N", "seeAlso": "compound:31393", "inScheme": "conceptscheme:chemische_stof", "notation": "D2333T4ClC3y", "prefLabel": "di-(2,3,3,3-tetrachloorpropyl)ether" }, { "id": "concept:YEIHPPOCKIHUQJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "203-12-3", "formula": "C18H10", "inchi": "InChI=1S/C18H10/c1-3-11-7-9-13-10-8-12-4-2-6-15-14(5-1)16(11)18(13)17(12)15/h1-10H", "iupacName": "pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2(7),3,5,8,11,13(18),14,16-nonaene", "pubchem": "9144", "smiles": "C1=CC2=C3C(=C1)C4=CC=CC5=C4C3=C(C=C2)C=C5", "inchikey": "YEIHPPOCKIHUQJ-UHFFFAOYSA-N", "seeAlso": "compound:9144", "inScheme": "conceptscheme:chemische_stof", "notation": "BghiF", "prefLabel": "benzo(ghi)fluorantheen" }, { "id": "concept:YEJAJYAHJQIWNU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "37932-96-0", "58581-89-8", "79307-93-0" ], "formula": "C22H25Cl2N3O", "inchi": "InChI=1S/C22H24ClN3O.ClH/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16;/h2-3,6-11,18H,4-5,12-15H2,1H3;1H", "iupacName": "4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one hydrochloride", "pubchem": "54360", "smiles": "CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl.Cl", "inchikey": "YEJAJYAHJQIWNU-UHFFFAOYSA-N", "seeAlso": "compound:54360", "inScheme": "conceptscheme:chemische_stof", "notation": "azltne", "prefLabel": "azelastine" }, { "id": "concept:YERASKROMPMIBM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "111512-56-2", "formula": "C3HCl2F5", "inchi": "InChI=1S/C3HCl2F5/c4-2(5,7)1(6)3(8,9)10/h1H", "iupacName": "1,1-DICHLORO-1,2,3,3,3-PENTAFLUOROPROPANE", "pubchem": "62310", "smiles": "C(C(F)(F)F)(C(F)(Cl)Cl)F", "inchikey": "YERASKROMPMIBM-UHFFFAOYSA-N", "seeAlso": "compound:62310", "inScheme": "conceptscheme:chemische_stof", "notation": "HCFK225eb", "prefLabel": "1,1-dichloor-1,2,3,3,3-pentafluorpropaan" }, { "id": "concept:YFBPRJGDJKVWAH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "2032-65-7", "716-16-5" ], "formula": "C11H15NO2S", "inchi": "InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)", "iupacName": "(3,5-dimethyl-4-methylsulfanylphenyl) N-methylcarbamate", "pubchem": "16248", "smiles": "CC1=CC(=CC(=C1SC)C)OC(=O)NC", "inchikey": "YFBPRJGDJKVWAH-UHFFFAOYSA-N", "seeAlso": "compound:16248", "closeMatch": [ "wise:CAS_2032-65-7", "concept:YFBPRJGDJKVWAH-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_2032-65-7", "concept:YFBPRJGDJKVWAH-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_2032-65-7", "concept:YFBPRJGDJKVWAH-UHFFFAOYSA-N" ], "notation": "metocb", "prefLabel": "methiocarb", "semanticRelation": [ "wise:CAS_2032-65-7", "concept:YFBPRJGDJKVWAH-UHFFFAOYSA-N" ] }, { "id": "concept:YFGYUFNIOHWBOB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "23103-98-2", "formula": "C11H18N4O2", "inchi": "InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3", "iupacName": "(2-dimethylamino-5,6-dimethylpyrimidin-4-yl) N,N-dimethylcarbamate", "pubchem": "31645", "smiles": "CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C", "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N", "seeAlso": "compound:31645", "closeMatch": [ "wise:CAS_23103-98-2", "concept:YFGYUFNIOHWBOB-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_23103-98-2", "concept:YFGYUFNIOHWBOB-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_23103-98-2", "concept:YFGYUFNIOHWBOB-UHFFFAOYSA-N" ], "notation": "pirmcb", "prefLabel": "pirimicarb", "semanticRelation": [ "wise:CAS_23103-98-2", "concept:YFGYUFNIOHWBOB-UHFFFAOYSA-N" ] }, { "id": "concept:YFNCATAIYKQPOO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "23564-06-9", "37233-54-8", "37359-51-6", "39300-54-4" ], "formula": "C14H18N4O4S2", "inchi": "InChI=1S/C14H18N4O4S2/c1-3-21-13(19)17-11(23)15-9-7-5-6-8-10(9)16-12(24)18-14(20)22-4-2/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24)", "iupacName": "ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate", "pubchem": "31991", "smiles": "CCOC(=O)N=C(NC1=CC=CC=C1NC(=NC(=O)OCC)S)S", "inchikey": "YFNCATAIYKQPOO-UHFFFAOYSA-N", "seeAlso": "compound:31991", "inScheme": "conceptscheme:chemische_stof", "notation": "tofnC2y", "prefLabel": "thiofanaat-ethyl" }, { "id": "concept:YFNKIDBQEZZDLK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "112-49-2", "70992-85-7" ], "formula": "C8H18O4", "inchi": "InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3", "iupacName": "1,2-Bis(2-methoxyethoxy)ethane", "pubchem": "8189", "smiles": "COCCOCCOCCOC", "inchikey": "YFNKIDBQEZZDLK-UHFFFAOYSA-N", "seeAlso": "compound:8189", "inScheme": "conceptscheme:chemische_stof", "notation": "25811T4OaC12", "prefLabel": "2,5,8,11-tetraoxadodecaan" }, { "id": "concept:YFSLABAYQDPWPF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "52663-66-8", "formula": "C12H4Cl6", "inchi": "InChI=1S/C12H4Cl6/c13-5-3-7(10(16)9(15)4-5)6-1-2-8(14)12(18)11(6)17/h1-4H", "iupacName": "1,2,3-trichloro-4-(2,3,5-trichlorophenyl)benzene", "pubchem": "40473", "smiles": "C1=CC(=C(C(=C1C2=C(C(=CC(=C2)Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "YFSLABAYQDPWPF-UHFFFAOYSA-N", "seeAlso": "compound:40473", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB130", "prefLabel": "2,2',3,3',4,5'-hexachloorbifenyl" }, { "id": "concept:YFSUTJLHUFNCNZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "132324-11-9", "1763-23-1" ], "formula": "C8HF17O3S", "inchi": "InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)", "iupacName": 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"112488-51-4" ], "formula": "C9H21N", "inchi": "InChI=1S/C9H21N/c1-4-7-10(8-5-2)9-6-3/h4-9H2,1-3H3", "iupacName": "N,N-dipropylpropan-1-amine", "pubchem": "7616", "smiles": "CCCN(CCC)CCC", "inchikey": "YFTHZRPMJXBUME-UHFFFAOYSA-N", "seeAlso": "compound:7616", "inScheme": "conceptscheme:chemische_stof", "notation": "TC3yAe", "prefLabel": "tripropylamine" }, { "id": "concept:YFVOXLJXJBQDEF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "24353-61-5", "39284-27-0" ], "formula": "C11H16NO4PS", "inchi": "InChI=1S/C11H16NO4PS/c1-8(2)15-11(13)9-6-4-5-7-10(9)16-17(12,18)14-3/h4-8H,1-3H3,(H2,12,18)", "iupacName": "propan-2-yl 2-(amino-methoxyphosphinothioyl)oxybenzoate", "pubchem": "90479", "smiles": "CC(C)OC(=O)C1=CC=CC=C1OP(=S)(N)OC", "inchikey": "YFVOXLJXJBQDEF-UHFFFAOYSA-N", "seeAlso": "compound:90479", "inScheme": "conceptscheme:chemische_stof", "notation": "icbfs", "prefLabel": "isocarbofos" }, { "id": "concept:YGDPIDTZOQGPAX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "52663-79-3", "formula": "C12HCl9", "inchi": "InChI=1S/C12HCl9/c13-2-1-3(14)6(15)7(16)4(2)5-8(17)10(19)12(21)11(20)9(5)18/h1H", "iupacName": "1,2,3,4,5-pentachloro-6-(2,3,4,6-tetrachlorophenyl)benzene", "pubchem": "91648", "smiles": "C1=C(C(=C(C(=C1Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "YGDPIDTZOQGPAX-UHFFFAOYSA-N", "seeAlso": "compound:91648", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB207", "prefLabel": "2,2',3,3',4,4',5,6,6'-nonachloorbifenyl" }, { "id": "concept:YGFIGGVCQHKDOL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "422-48-0", "formula": "C3HCl2F5", "inchi": "InChI=1S/C3HCl2F5/c4-1(6)2(5,7)3(8,9)10/h1H", "iupacName": "2,3-DICHLORO-1,1,1,2,3-PENTAFLUOROPROPANE", "pubchem": "61111", "smiles": "C(C(C(F)(F)F)(F)Cl)(F)Cl", "inchikey": "YGFIGGVCQHKDOL-UHFFFAOYSA-N", "seeAlso": "compound:61111", "inScheme": "conceptscheme:chemische_stof", "notation": "HCFK225ba", "prefLabel": "2,3-dichloor-1,1,1,2,3-pentafluorpropaan" }, { "id": "concept:YGJHZCLPZAZIHH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "924-16-3", "formula": "C8H18N2O", "inchi": "InChI=1S/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2,1-2H3", "iupacName": "N,N-dibutylnitrous amide", "pubchem": "13542", "smiles": "CCCCN(CCCC)N=O", "inchikey": "YGJHZCLPZAZIHH-UHFFFAOYSA-N", "seeAlso": "compound:13542", "inScheme": "conceptscheme:chemische_stof", "notation": "DC4yNOAe", "prefLabel": "dibutylnitrosamine" }, { "id": "concept:YGPVLXJHRFZYJJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "17302-32-8", "formula": "C11H24", "inchi": "InChI=1S/C11H24/c1-5-10(3)8-7-9-11(4)6-2/h10-11H,5-9H2,1-4H3", "iupacName": "3,7-DIMETHYLNONANE", "pubchem": "28458", "smiles": "CCC(C)CCCC(C)CC", "inchikey": "YGPVLXJHRFZYJJ-UHFFFAOYSA-N", "seeAlso": "compound:28458", "inScheme": "conceptscheme:chemische_stof", "notation": "37DC1yC9a", "prefLabel": "3,7-dimethylnonaan" }, { "id": "concept:YGSDEFSMJLZEOE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "69-72-7", "7681-06-3", "8052-31-1" ], "formula": "C7H6O3", "inchi": "InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)", "iupacName": "2-Hydroxybenzoic acid", "pubchem": "338", "smiles": "C1=CC=C(C(=C1)C(=O)O)O", "inchikey": "YGSDEFSMJLZEOE-UHFFFAOYSA-N", "seeAlso": "compound:338", "inScheme": "conceptscheme:chemische_stof", "notation": "salczr", "prefLabel": "salicylzuur" }, { "id": "concept:YGUFQYGSBVXPMC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "6358-64-1", "formula": "C8H10ClNO2", "inchi": "InChI=1S/C8H10ClNO2/c1-11-7-4-6(10)8(12-2)3-5(7)9/h3-4H,10H2,1-2H3", "iupacName": "4-Chloro-2,5-dimethoxyaniline", "pubchem": "22833", "smiles": "COC1=CC(=C(C=C1N)OC)Cl", "inchikey": "YGUFQYGSBVXPMC-UHFFFAOYSA-N", "seeAlso": "compound:22833", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "2,5-dimethoxy-4-chlooraniline" }, { "id": "concept:YGULWPYYGQCFMP-CEAXSRTFSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "55250-54-9", "56392-17-7", "60168-92-5", "71307-49-8", "74220-04-5" ], "formula": "C34H56N2O12", "inchi": "InChI=1S/2C15H25NO3.C4H6O6/c2*1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3;5-1(3(7)8)2(6)4(9)10/h2*4-7,12,14,16-17H,8-11H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1", "iupacName": "(2R,3R)-2,3-dihydroxybutanedioic acid; 1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol; 1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol", "pubchem": "441308", "smiles": "CC(C)NCC(COC1=CC=C(C=C1)CCOC)O.CC(C)NCC(COC1=CC=C(C=C1)CCOC)O.C(C(C(=O)O)O)(C(=O)O)O", "inchikey": "YGULWPYYGQCFMP-CEAXSRTFSA-N", "seeAlso": "compound:441308", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "metoprololtartraat" }, { "id": "concept:YGYAWVDWMABLBF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "75-44-5", "formula": "CCl2O", "inchi": "InChI=1S/CCl2O/c2-1(3)4", "iupacName": "Carbonyl dichloride", "pubchem": "6371", "smiles": "C(=O)(Cl)Cl", "inchikey": "YGYAWVDWMABLBF-UHFFFAOYSA-N", "comment": "VLAREM II bijlage 4.4.2", "seeAlso": "compound:6371", "altLabel": "fosgeen", "inScheme": "conceptscheme:chemische_stof", "notation": "fosgn", "prefLabel": "fosgeen" }, { "id": "concept:YHJDZIQOCSDIQU-OEDJVVDHSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "105879-42-3", "15686-71-2" ], "formula": "C16H20ClN3O5S", "inchi": "InChI=1S/C16H17N3O4S.ClH.H2O/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;;/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23);1H;1H2/t10-,11-,15-;;/m1../s1", "iupacName": "(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrate hydrochloride", "pubchem": "62979", "smiles": "CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=CC=C3)N)SC1)C(=O)O.O.Cl", "inchikey": "YHJDZIQOCSDIQU-OEDJVVDHSA-N", "seeAlso": "compound:62979", "inScheme": "conceptscheme:chemische_stof", "notation": "ceflxne", "prefLabel": "cefalexine" }, { "id": "concept:YHRUOJUYPBUZOS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "142-28-9", "formula": "C3H6Cl2", "inchi": "InChI=1S/C3H6Cl2/c4-2-1-3-5/h1-3H2", "iupacName": "1,3-Dichloropropane", "pubchem": "8881", "smiles": "C(CCl)CCl", "inchikey": "YHRUOJUYPBUZOS-UHFFFAOYSA-N", "seeAlso": "compound:8881", "closeMatch": [ "wise:CAS_142-28-9", "concept:YHRUOJUYPBUZOS-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_142-28-9", "concept:YHRUOJUYPBUZOS-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_142-28-9", "concept:YHRUOJUYPBUZOS-UHFFFAOYSA-N" ], "notation": "13DClC3a", "prefLabel": "1,3-dichloorpropaan", "semanticRelation": [ "wise:CAS_142-28-9", "concept:YHRUOJUYPBUZOS-UHFFFAOYSA-N" ] }, { "id": "concept:YIEDHPBKGZGLIK-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "55566-30-8", "58591-11-0", "65257-04-7" ], "formula": "C8H24O12P2S", "inchi": "InChI=1S/2C4H12O4P.H2O4S/c2*5-1-9(2-6,3-7)4-8;1-5(2,3)4/h2*5-8H,1-4H2;(H2,1,2,3,4)/q2*+1;/p-2", "iupacName": "tetrakis(hydroxymethyl)phosphanium sulfate", "pubchem": "41478", "smiles": "C(O)[P+](CO)(CO)CO.C(O)[P+](CO)(CO)CO.[O-]S(=O)(=O)[O-]", "inchikey": "YIEDHPBKGZGLIK-UHFFFAOYSA-L", "seeAlso": "compound:41478", "inScheme": "conceptscheme:chemische_stof", "notation": "T4kHOC1yPSO4", "prefLabel": "tetrakis(hydroxymethyl)fosfoniumsulfaat" }, { "id": "concept:YIIMEMSDCNDGTB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "342009-25-0", "79-44-7" ], "formula": "C3H6ClNO", "inchi": "InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3", "iupacName": "N,N-Dimethylcarbamoyl chloride", "pubchem": "6598", "smiles": "CN(C)C(=O)Cl", "inchikey": "YIIMEMSDCNDGTB-UHFFFAOYSA-N", "seeAlso": "compound:6598", "inScheme": "conceptscheme:chemische_stof", "notation": "DC1ycbmyCl", "prefLabel": "dimethylcarbamoyl chloride" }, { "id": "concept:YIKSCQDJHCMVMK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "471-46-5", "4745-68-0" ], "formula": "C2H4N2O2", "inchi": "InChI=1S/C2H4N2O2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)", "iupacName": "OXAMIDE", "pubchem": "10113", "smiles": "C(=O)(C(=O)N)N", "inchikey": "YIKSCQDJHCMVMK-UHFFFAOYSA-N", "seeAlso": "compound:10113", "inScheme": "conceptscheme:chemische_stof", "notation": "OaAd", "prefLabel": "oxamide" }, { "id": "concept:YIKWKLYQRFRGPM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "112-65-2", "15880-99-6", "2439-10-3", "51426-08-5", "96923-04-5" ], "formula": "C15H33N3O2", "inchi": "InChI=1S/C13H29N3.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15;1-2(3)4/h2-12H2,1H3,(H4,14,15,16);1H3,(H,3,4)", "iupacName": "acetic acid; 2-dodecylguanidine", "pubchem": "17110", "smiles": "CCCCCCCCCCCCN=C(N)N.CC(=O)O", "inchikey": "YIKWKLYQRFRGPM-UHFFFAOYSA-N", "seeAlso": "compound:17110", "inScheme": "conceptscheme:chemische_stof", "notation": "dodne", "prefLabel": "dodine" }, { "id": "concept:YIVXMZJTEQBPQO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "94-82-6", "formula": "C10H10Cl2O3", "inchi": "InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14)", "iupacName": "4-(2,4-Dichlorophenoxy)butanoic acid", "pubchem": "1489", "smiles": "C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)O", "inchikey": "YIVXMZJTEQBPQO-UHFFFAOYSA-N", "seeAlso": "compound:1489", "altLabel": [ "(2,4-dichloorfenoxy)boterzuur (2,4-db)", "2,4-dichloorfenoxyboterzuur" ], "closeMatch": [ "wise:CAS_94-82-6", "concept:YIVXMZJTEQBPQO-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_94-82-6", "concept:YIVXMZJTEQBPQO-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_94-82-6", "concept:YIVXMZJTEQBPQO-UHFFFAOYSA-N" ], "notation": "24DB", "prefLabel": "2,4-dichloorfenoxybutaanzuur", "semanticRelation": [ "wise:CAS_94-82-6", "concept:YIVXMZJTEQBPQO-UHFFFAOYSA-N" ] }, { "id": "concept:YIWUKEYIRIRTPP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "104-76-7", "111675-57-1", "704-76-7" ], "formula": "C8H18O", "inchi": "InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3", "iupacName": "2-Ethylhexan-1-ol", "pubchem": "7720", "smiles": "CCCCC(CC)CO", "inchikey": "YIWUKEYIRIRTPP-UHFFFAOYSA-N", "seeAlso": "compound:7720", "inScheme": "conceptscheme:chemische_stof", "notation": "2C2y1C6ol", "prefLabel": "2-ethyl-1-hexanol" }, { "id": "concept:YJMNOKOLADGBKA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "25551-35-3", "86-53-3" ], "formula": "C11H7N", "inchi": "InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H", "iupacName": "Naphthalene-1-carbonitrile", "pubchem": "6846", "smiles": "C1=CC=C2C(=C1)C=CC=C2C#N", "inchikey": "YJMNOKOLADGBKA-UHFFFAOYSA-N", "seeAlso": "compound:6846", "inScheme": "conceptscheme:chemische_stof", "notation": "Naf1cbntl", "prefLabel": "naftaleen-1-carbonitril" }, { "id": "concept:YJVXQQKAUCYQIP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "4271-09-4", "formula": "C14H8N2S2", "inchi": "InChI=1S/C14H8N2S2/c1-3-7-11-9(5-1)15-13(17-11)14-16-10-6-2-4-8-12(10)18-14/h1-8H", "iupacName": "2-(1,3-benzothiazol-2-yl)-1,3-benzothiazole", "pubchem": "350151", "smiles": "C1=CC=C2C(=C1)N=C(S2)C3=NC4=CC=CC=C4S3", "inchikey": "YJVXQQKAUCYQIP-UHFFFAOYSA-N", "seeAlso": "compound:350151", "inScheme": "conceptscheme:chemische_stof", "notation": "22bibenztazl", "prefLabel": "2,2'-bibenzothiazool" }, { "id": "concept:YKAVHPRGGAUFDN-JTQLBUQXSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "23893-13-2", "formula": "C37H65NO12", "inchi": "InChI=1S/C37H65NO12/c1-14-25-36(10)29(40)22(6)37(50-36)18(2)16-35(9,49-37)31(48-33-27(39)24(38(11)12)15-19(3)44-33)20(4)28(21(5)32(42)46-25)47-26-17-34(8,43-13)30(41)23(7)45-26/h18-31,33,39-41H,14-17H2,1-13H3/t18-,19-,20+,21-,22-,23+,24+,25-,26+,27-,28+,29-,30+,31-,33+,34-,35-,36-,37+/m1/s1", "iupacName": 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"InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11+", "iupacName": "['[cyano-[3-(phenoxy)phenyl]methyl] 3-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate', '[cyano-[3-(phenoxy)phenyl]methyl] 3-[(E)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate']", "pubchem": "6242405", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=CC(=O)OC(C(F)(F)F)C(F)(F)F)C", "inchikey": "YLFSVIMMRPNPFK-VAWYXSNFSA-N", "seeAlso": "compound:6242405", "inScheme": "conceptscheme:chemische_stof", "notation": "acntn", "prefLabel": "acrinathrin" }, { "id": "concept:YLJLLELGHSWIDU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1593-77-7", "31717-87-0" ], "formula": "C20H39NO3", "inchi": "InChI=1S/C18H35NO.C2H4O2/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18;1-2(3)4/h16-18H,3-15H2,1-2H3;1H3,(H,3,4)", "iupacName": "acetic acid; 4-cyclododecyl-2,6-dimethylmorpholine", "pubchem": "61898", "smiles": "CC1CN(CC(O1)C)C2CCCCCCCCCCC2.CC(=O)O", "inchikey": "YLJLLELGHSWIDU-UHFFFAOYSA-N", "seeAlso": "compound:61898", "inScheme": "conceptscheme:chemische_stof", "notation": "dodmf", "prefLabel": "dodemorf" }, { "id": "concept:YLKFDHTUAUWZPQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "621-64-7", "formula": "C6H14N2O", "inchi": "InChI=1S/C6H14N2O/c1-3-5-8(7-9)6-4-2/h3-6H2,1-2H3", "iupacName": "N,N-dipropylnitrous amide", "pubchem": "12130", "smiles": "CCCN(CCC)N=O", "inchikey": "YLKFDHTUAUWZPQ-UHFFFAOYSA-N", "seeAlso": "compound:12130", "inScheme": "conceptscheme:chemische_stof", "notation": "DC3yNOAe", "prefLabel": "dipropylnitrosamine" }, { "id": "concept:YLQLIQIAXYRMDL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "10042-59-8", "formula": "C10H22O", "inchi": "InChI=1S/C10H22O/c1-3-5-6-8-10(9-11)7-4-2/h10-11H,3-9H2,1-2H3", "iupacName": "2-Propylheptan-1-ol", "pubchem": "24847", "smiles": "CCCCCC(CCC)CO", "inchikey": "YLQLIQIAXYRMDL-UHFFFAOYSA-N", "seeAlso": "compound:24847", "inScheme": "conceptscheme:chemische_stof", "notation": "2C3y1C7ol", "prefLabel": "2-propyl-1-heptanol" }, { "id": "concept:YLQWCDOCJODRMT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "486-25-9", "formula": "C13H8O", "inchi": "InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H", "iupacName": "Fluoren-9-one", "pubchem": "10241", "smiles": "C1=CC=C2C(=C1)C3=CC=CC=C3C2=O", "inchikey": "YLQWCDOCJODRMT-UHFFFAOYSA-N", "seeAlso": "compound:10241", "inScheme": "conceptscheme:chemische_stof", "notation": "9fluornn", "prefLabel": "9-fluorenon" }, { "id": "concept:YLYBTZIQSIBWLI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "112-14-1", "formula": "C10H20O2", "inchi": "InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3", "iupacName": "Octyl acetate", "pubchem": "8164", "smiles": "CCCCCCCCOC(=O)C", "inchikey": "YLYBTZIQSIBWLI-UHFFFAOYSA-N", "seeAlso": "compound:8164", "inScheme": "conceptscheme:chemische_stof", "notation": "C8yactt", "prefLabel": "octylacetaat" }, { "id": "concept:YMHOBZXQZVXHBM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "66142-81-2", "formula": "C10H14BrNO2", "inchi": "InChI=1S/C10H14BrNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3", "iupacName": "2-(4-bromo-2,5-dimethoxyphenyl)ethanamine", "pubchem": "98527", "smiles": "COC1=CC(=C(C=C1CCN)OC)Br", "inchikey": "YMHOBZXQZVXHBM-UHFFFAOYSA-N", "seeAlso": "compound:98527", "inScheme": "conceptscheme:chemische_stof", "notation": "24Br25DC1oxF", "prefLabel": "2-(4-broom-2,5-dimethoxyfenyl) ethylamine" }, { "id": "concept:YMRMDGSNYHCUCL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "354-23-4", "formula": "C2HCl2F3", "inchi": "InChI=1S/C2HCl2F3/c3-1(5)2(4,6)7/h1H", "iupacName": "1,2-Dichloro-1,1,2-trifluoroethane", "pubchem": "9631", "smiles": "C(C(F)(F)Cl)(F)Cl", "inchikey": "YMRMDGSNYHCUCL-UHFFFAOYSA-N", "seeAlso": "compound:9631", "inScheme": "conceptscheme:chemische_stof", "notation": "HCFK123a", "prefLabel": "1,2-dichloor-1,1,2-trifluorethaan" }, { "id": "concept:YMTINGFKWWXKFG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "49562-28-9", "formula": "C20H21ClO4", "inchi": "InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3", "iupacName": "propan-2-yl 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"dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "76714-83-5", "83657-22-1" ], "formula": "C15H18ClN3O", "inchi": "InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+", "iupacName": "(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol", "pubchem": "6436604", "smiles": "CC(C)(C)C(C(=CC1=CC=C(C=C1)Cl)N2C=NC=N2)O", "inchikey": "YNWVFADWVLCOPU-MDWZMJQESA-N", "seeAlso": "compound:6436604", "inScheme": "conceptscheme:chemische_stof", "notation": "uncnzl", "prefLabel": "uniconazool" }, { "id": "concept:YOALFLHFSFEMLP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "3825-26-1", "77751-76-9", "95328-99-7" ], "formula": "C8H4F15NO2", "inchi": "InChI=1S/C8HF15O2.H3N/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23;/h(H,24,25);1H3", "iupacName": "azane; 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid", "pubchem": "62525", "smiles": "C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O.N", "inchikey": "YOALFLHFSFEMLP-UHFFFAOYSA-N", "seeAlso": "compound:62525", "inScheme": "conceptscheme:chemische_stof", "notation": "PFOA_NH4", "prefLabel": "perfluoroctaanzuur, ammoniumzout" }, { "id": "concept:YOBPSXOHCHDCMU-VKZZUTNHSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "73384-59-5", "74578-69-1" ], "formula": "C18H17N8NaO7S3", "inchi": "InChI=1S/C18H18N8O7S3.Na/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7;/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32);/q;+1/p-1/b24-8-;/t9-,15-;/m1./s1", "iupacName": "sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate", "pubchem": "9570832", "smiles": "CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-].[Na+]", "inchikey": "YOBPSXOHCHDCMU-VKZZUTNHSA-M", "seeAlso": "compound:9570832", "inScheme": "conceptscheme:chemische_stof", "notation": "cefTaxn", "prefLabel": "ceftriaxon" }, { "id": "concept:YOSHYTLCDANDAN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "138402-11-6", "formula": "C25H28N6O", "inchi": "InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)", "iupacName": "2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one", "pubchem": "3749", "smiles": "CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5", "inchikey": "YOSHYTLCDANDAN-UHFFFAOYSA-N", "seeAlso": "compound:3749", "inScheme": "conceptscheme:chemische_stof", "notation": "irbstan", "prefLabel": "irbesartan" }, { "id": "concept:YOVRGSHRZRJTLZ-HZPDHXFCSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "56354-06-4", "formula": "C21H28O4", "inchi": "InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)/t15-,16-/m1/s1", "iupacName": "(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid", "pubchem": "108207", "smiles": "CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C(=O)O)O", "inchikey": "YOVRGSHRZRJTLZ-HZPDHXFCSA-N", "seeAlso": "compound:108207", "inScheme": "conceptscheme:chemische_stof", "notation": "m11n9cbxd9TH", "prefLabel": "(-)-11-nor-9-carboxy-delta-9-tetrahydrocannabinol" }, { "id": "concept:YOYAIZYFCNQIRF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "104809-79-2", "1194-65-6" ], "formula": "C7H3Cl2N", "inchi": "InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H", "iupacName": "2,6-Dichlorobenzonitrile", "pubchem": "3031", "smiles": "C1=CC(=C(C(=C1)Cl)C#N)Cl", "inchikey": "YOYAIZYFCNQIRF-UHFFFAOYSA-N", "seeAlso": "compound:3031", "closeMatch": [ "wise:CAS_1194-65-6", "concept:YOYAIZYFCNQIRF-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_1194-65-6", "concept:YOYAIZYFCNQIRF-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_1194-65-6", "concept:YOYAIZYFCNQIRF-UHFFFAOYSA-N" ], "notation": "Dcbnl", "prefLabel": "dichlobenil", "semanticRelation": [ "wise:CAS_1194-65-6", "concept:YOYAIZYFCNQIRF-UHFFFAOYSA-N" ] }, { "id": "concept:YPCALTGLHFLNGA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "24691-76-7", "formula": "C13H15NO2", "inchi": "InChI=1S/C13H15NO2/c1-10-12(8-5-9-16-10)13(15)14-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,14,15)", "iupacName": "2-methyl-N-phenyl-5,6-dihydro-4H-pyran-3-carboxamide", "pubchem": "32597", "smiles": "CC1=C(CCCO1)C(=O)NC2=CC=CC=C2", "inchikey": "YPCALTGLHFLNGA-UHFFFAOYSA-N", "seeAlso": "compound:32597", "inScheme": "conceptscheme:chemische_stof", "notation": "pyrcbld", "prefLabel": "pyracarbolid" }, { "id": "concept:YPFDHNVEDLHUCE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "504-63-2", "757125-93-2" ], "formula": "C3H8O2", "inchi": "InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2", "iupacName": "Propane-1,3-diol", "pubchem": "10442", "smiles": "C(CO)CO", "inchikey": "YPFDHNVEDLHUCE-UHFFFAOYSA-N", "seeAlso": "compound:10442", "inScheme": "conceptscheme:chemische_stof", "notation": "TC1yegcl", "prefLabel": "trimethyleenglycol (1,3-propyleenglycol)" }, { "id": "concept:YPJUNDFVDDCYIH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "375-22-4", "formula": "C4HF7O2", "inchi": "InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)", "iupacName": "2,2,3,3,4,4,4-heptafluorobutanoic acid", "pubchem": "9777", "smiles": "C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O", "inchikey": "YPJUNDFVDDCYIH-UHFFFAOYSA-N", "seeAlso": "compound:9777", "altLabel": [ "perfluor-n-butaanzuur (pfba)", "perfluor-n-butaanzuur", "perfluorbutaanzuur (pfba)", "perfluorbutaanzuur" ], "inScheme": "conceptscheme:chemische_stof", "notation": "PFBA", "prefLabel": "Perfluoro-n-butaanzuur" }, { "id": "concept:YPKBVWZHVTZSPU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "14383-60-9", "formula": "C11H15NO", "inchi": "InChI=1S/C11H15NO/c1-9(12-10(2)13)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,12,13)", "iupacName": "N-(1-phenylpropan-2-yl)acetamide", "pubchem": "26660", "smiles": "CC(CC1=CC=CC=C1)NC(=O)C", "inchikey": "YPKBVWZHVTZSPU-UHFFFAOYSA-N", "seeAlso": "compound:26660", "altLabel": "N-(alfa-methylfenethyl) acetamide", "inScheme": "conceptscheme:chemische_stof", "notation": "NaC1yFC2yAd", "prefLabel": "n-(alfa-methylfenethyl) acetamide" }, { "id": "concept:YPNZJHFXFVLXSE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "87-64-9", "formula": "C7H7ClO", "inchi": "InChI=1S/C7H7ClO/c1-5-3-2-4-6(8)7(5)9/h2-4,9H,1H3", "iupacName": "2-Chloro-6-methylphenol", "pubchem": "6898", "smiles": "CC1=C(C(=CC=C1)Cl)O", "inchikey": "YPNZJHFXFVLXSE-UHFFFAOYSA-N", "seeAlso": "compound:6898", "inScheme": "conceptscheme:chemische_stof", "notation": "2Cl6C1yFol", "prefLabel": "2-chloor-6-methylfenol" }, { "id": "concept:YPXOPAFVVHXQDP-ZZEZOPTASA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3118-97-6", "formula": "C18H16N2O", "inchi": "InChI=1S/C18H16N2O/c1-12-7-9-16(13(2)11-12)19-20-18-15-6-4-3-5-14(15)8-10-17(18)21/h3-11,19H,1-2H3/b20-18-", "iupacName": "['1-[(2,4-dimethylphenyl)hydrazinylidene]naphthalen-2-one', '(1Z)-1-[(2,4-dimethylphenyl)hydrazinylidene]naphthalen-2-one']", "pubchem": "5809936", "smiles": "CC1=CC(=C(C=C1)NN=C2C(=O)C=CC3=CC=CC=C32)C", "inchikey": "YPXOPAFVVHXQDP-ZZEZOPTASA-N", "seeAlso": "compound:5809936", "altLabel": "c.i. solvent orange 7", "inScheme": "conceptscheme:chemische_stof", "notation": "cisoe7", "prefLabel": "C.I. Solvent Orange 7" }, { "id": "concept:YQEMORVAKMFKLG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "621-61-4", "formula": "C21H42O4", "inchi": "InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h20,22-23H,2-19H2,1H3", "iupacName": "1,3-dihydroxypropan-2-yl octadecanoate", "pubchem": "79075", "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO", "inchikey": "YQEMORVAKMFKLG-UHFFFAOYSA-N", "seeAlso": "compound:79075", "inScheme": "conceptscheme:chemische_stof", "notation": "13DHOxC3a2yC", "prefLabel": "1,3-dihydroxypropaan-2-yl-octadecanoaat" }, { "id": "concept:YQEZLKZALYSWHR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "100477-72-3", "33643-45-7", "6740-88-1", "79499-51-7" ], "formula": "C13H16ClNO", "inchi": "InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3", "iupacName": "2-(2-chlorophenyl)-2-methylaminocyclohexan-1-one", "pubchem": "3821", "smiles": "CNC1(CCCCC1=O)C2=CC=CC=C2Cl", "inchikey": "YQEZLKZALYSWHR-UHFFFAOYSA-N", "seeAlso": "compound:3821", "inScheme": "conceptscheme:chemische_stof", "notation": "ketAe", "prefLabel": "ketamine" }, { "id": "concept:YQHLDYVWEZKEOX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "79568-78-8", "80-15-9" ], "formula": "C9H12O2", "inchi": "InChI=1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3", "iupacName": "2-hydroperoxypropan-2-ylbenzene", "pubchem": "6629", "smiles": "CC(C)(C1=CC=CC=C1)OO", "inchikey": "YQHLDYVWEZKEOX-UHFFFAOYSA-N", "seeAlso": "compound:6629", "inScheme": "conceptscheme:chemische_stof", "notation": "cumHpO", "prefLabel": "cumeen hydroperoxide" }, { "id": "concept:YQUQWHNMBPIWGK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "99-89-8", "formula": "C9H12O", "inchi": "InChI=1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3", "iupacName": "4-propan-2-ylphenol", "pubchem": "7465", "smiles": "CC(C)C1=CC=C(C=C1)O", "inchikey": "YQUQWHNMBPIWGK-UHFFFAOYSA-N", "seeAlso": "compound:7465", "inScheme": "conceptscheme:chemische_stof", "notation": "4iC3yFol", "prefLabel": "4-isopropylfenol" }, { "id": "concept:YQZBFMJOASEONC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1074-17-5", "formula": "C10H14", "inchi": "InChI=1S/C10H14/c1-3-6-10-8-5-4-7-9(10)2/h4-5,7-8H,3,6H2,1-2H3", "iupacName": "1-Methyl-2-propylbenzene", "pubchem": "14091", "smiles": "CCCC1=CC=CC=C1C", "inchikey": "YQZBFMJOASEONC-UHFFFAOYSA-N", "seeAlso": "compound:14091", "inScheme": "conceptscheme:chemische_stof", "notation": "1C1y2C3yBen", "prefLabel": "1-methyl-2-propylbenzeen" }, { "id": "concept:YREQHYQNNWYQCJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "80844-07-1", "formula": "C25H28O3", "inchi": "InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3", "iupacName": "1-ethoxy-4-[2-methyl-1-[[3-(phenoxy)phenyl]methoxy]propan-2-yl]benzene", "pubchem": "71245", "smiles": "CCOC1=CC=C(C=C1)C(C)(C)COCC2=CC(=CC=C2)OC3=CC=CC=C3", "inchikey": "YREQHYQNNWYQCJ-UHFFFAOYSA-N", "seeAlso": "compound:71245", "inScheme": "conceptscheme:chemische_stof", "notation": "etfpx", "prefLabel": "ethofenprox" }, { "id": "concept:YREYEVIYCVEVJK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "117976-89-3", "formula": "C18H21N3O3S", "inchi": "InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)", "iupacName": "2-[[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methylsulfinyl]-1H-benzimidazole", "pubchem": "5029", "smiles": "CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCCCOC", "inchikey": "YREYEVIYCVEVJK-UHFFFAOYSA-N", "seeAlso": "compound:5029", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "rabeprazol" }, { "id": "concept:YRIZYWQGELRKNT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "87-90-1", "formula": "C3Cl3N3O3", "inchi": "InChI=1S/C3Cl3N3O3/c4-7-1(10)8(5)3(12)9(6)2(7)11", "iupacName": "1,3,5-Trichloro-1,3,5-triazinane-2,4,6-trione", "pubchem": "6909", "smiles": "C1(=O)N(C(=O)N(C(=O)N1Cl)Cl)Cl", "inchikey": "YRIZYWQGELRKNT-UHFFFAOYSA-N", "seeAlso": "compound:6909", "inScheme": "conceptscheme:chemische_stof", "notation": "TCliCNzr", "prefLabel": "trichloorisocyanuurzuur" }, { "id": "concept:YRMLFORXOOIJDR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11140-95-7", "37764-25-3" ], "formula": "C8H11Cl2NO", "inchi": "InChI=1S/C8H11Cl2NO/c1-3-5-11(6-4-2)8(12)7(9)10/h3-4,7H,1-2,5-6H2", "iupacName": "2,2-dichloro-N,N-di(prop-2-enyl)acetamide", "pubchem": "37829", "smiles": "C=CCN(CC=C)C(=O)C(Cl)Cl", "inchikey": "YRMLFORXOOIJDR-UHFFFAOYSA-N", "seeAlso": "compound:37829", "altLabel": "n,n-diallyldichlooracetamide", "inScheme": "conceptscheme:chemische_stof", "notation": "NNDalDClacAd", "prefLabel": "N,N-diallyldichlooracetamide" }, { "id": "concept:YRRKLBAKDXSTNC-WEVVVXLNSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1646-88-4", "60005-95-0" ], "formula": "C7H14N2O4S", "inchi": "InChI=1S/C7H14N2O4S/c1-7(2,14(4,11)12)5-9-13-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+", "iupacName": "[(2-methyl-2-methylsulfonylpropylidene)amino] N-methylcarbamate", "pubchem": "9570093", "smiles": "CC(C)(C=NOC(=O)NC)S(=O)(=O)C", "inchikey": "YRRKLBAKDXSTNC-WEVVVXLNSA-N", "seeAlso": "compound:9570093", "inScheme": "conceptscheme:chemische_stof", "notation": "alDcsfn", "prefLabel": "aldicarbsulfon" }, { "id": "concept:YRSSHOVRSMQULE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1891-95-8", "formula": "C7H3Cl2NO", "inchi": "InChI=1S/C7H3Cl2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H", "iupacName": "3,5-Dichloro-4-hydroxybenzonitrile", "pubchem": "74685", "smiles": "C1=C(C=C(C(=C1Cl)O)Cl)C#N", "inchikey": "YRSSHOVRSMQULE-UHFFFAOYSA-N", "seeAlso": "compound:74685", "inScheme": "conceptscheme:chemische_stof", "notation": "ClOxnl", "prefLabel": "chlooroxynil" }, { "id": "concept:YSAXEHWHSLANOM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2177-47-1", "formula": "C10H10", "inchi": "InChI=1S/C10H10/c1-8-6-9-4-2-3-5-10(9)7-8/h2-6H,7H2,1H3", "iupacName": "2-METHYL-1H-INDENE", "pubchem": "16587", "smiles": "CC1=CC2=CC=CC=C2C1", "inchikey": "YSAXEHWHSLANOM-UHFFFAOYSA-N", "seeAlso": "compound:16587", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1idn", "prefLabel": "2-methylindeen" }, { "id": "concept:YSEMCVGMNUUNRK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "367-21-5", "formula": "C6H5ClFN", "inchi": "InChI=1S/C6H5ClFN/c7-5-3-4(9)1-2-6(5)8/h1-3H,9H2", "iupacName": "3-CHLORO-4-FLUOROANILINE", "pubchem": "9708", "smiles": "C1=CC(=C(C=C1N)Cl)F", "inchikey": "YSEMCVGMNUUNRK-UHFFFAOYSA-N", "seeAlso": "compound:9708", "inScheme": "conceptscheme:chemische_stof", "notation": "ClFAn", "prefLabel": "chloorfluoraniline" }, { "id": "concept:YSIIVKXVQXRKAN-LRAZUDBQSA-J", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10300-74-0", "16071-86-6", "39403-88-8", "58601-87-9", "76199-83-2" ], "formula": "C31H18CuN6Na2O9S", "inchi": "InChI=1S/C31H22N6O9S.Cu.2Na/c38-26-12-9-21(15-23(26)31(42)43)34-32-19-5-1-17(2-6-19)18-3-7-20(8-4-18)33-37-29-28(40)14-11-24(30(29)41)35-36-25-16-22(47(44,45)46)10-13-27(25)39;;;/h1-16,33,36,38-39H,(H,42,43)(H,44,45,46);;;/q;+2;2*+1/p-4/b34-32?,35-24+,37-29-;;;", "iupacName": "copper disodium 2-oxido-5-[4-[4-[(2Z)-2-[(5E)-5-[(2-oxido-5-sulfonatophenyl)hydrazinylidene]-2,6-dioxo-1-cyclohex-3-enylidene]hydrazinyl]phenyl]phenyl]diazenylbenzoate", "pubchem": "9570322", "smiles": "C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)[O-])C(=O)[O-])NN=C4C(=O)C=CC(=NNC5=C(C=CC(=C5)S(=O)(=O)[O-])[O-])C4=O.[Na+].[Na+].[Cu+2]", "inchikey": "YSIIVKXVQXRKAN-LRAZUDBQSA-J", "seeAlso": "compound:9570322", "altLabel": "C.I. Direct Brown 95", "inScheme": "conceptscheme:chemische_stof", "notation": "cidbn95", "prefLabel": "c.i. direct brown 95" }, { "id": "concept:YSMRWXYRXBRSND-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1336-40-9", "78-30-8" ], "formula": "C21H21O4P", "inchi": "InChI=1S/C21H21O4P/c1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3/h4-15H,1-3H3", "iupacName": "['hydroxy-tris(2-methylphenoxy)phosphanium', 'tris(2-methylphenyl) phosphate']", "pubchem": "6527", "smiles": "CC1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C)OC3=CC=CC=C3C", "inchikey": "YSMRWXYRXBRSND-UHFFFAOYSA-N", "seeAlso": "compound:6527", "inScheme": "conceptscheme:chemische_stof", "notation": "TocsPO4", "prefLabel": "tri-o-cresylfosfaat" }, { "id": "concept:YSRVJVDFHZYRPA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1502-47-2", "formula": "C6H6N10", "inchi": "InChI=1S/C6H6N10/c7-1-10-4-12-2(8)14-6-15-3(9)13-5(11-1)16(4)6/h(H6,7,8,9,10,11,12,13,14,15)", "iupacName": "11-imino-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,7,9-pentaene-3,7-diamine", "pubchem": "73919", "smiles": "C1(=NC2=NC(=N)N=C3N2C(=NC(=N3)N)N1)N", "inchikey": "YSRVJVDFHZYRPA-UHFFFAOYSA-N", "seeAlso": "compound:73919", "inScheme": "conceptscheme:chemische_stof", "notation": "melm", "prefLabel": "melem" }, { "id": "concept:YSXKPIUOCJLQIE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "514-65-8", "formula": "C21H29NO", "inchi": "InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2", "iupacName": "1-(6-bicyclo[2.2.1]hept-2-enyl)-1-phenyl-3-piperidin-1-ylpropan-1-ol", "pubchem": "2381", "smiles": "C1CCN(CC1)CCC(C2CC3CC2C=C3)(C4=CC=CC=C4)O", "inchikey": "YSXKPIUOCJLQIE-UHFFFAOYSA-N", "seeAlso": "compound:2381", "inScheme": "conceptscheme:chemische_stof", "notation": "biprdn", "prefLabel": "biperiden" }, { "id": "concept:YTDHEFNWWHSXSU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3481-20-7", "formula": "C6H3Cl4N", "inchi": "InChI=1S/C6H3Cl4N/c7-2-1-3(8)5(10)6(11)4(2)9/h1H,11H2", "iupacName": "2,3,5,6-Tetrachloroaniline", "pubchem": "18998", "smiles": "C1=C(C(=C(C(=C1Cl)Cl)N)Cl)Cl", "inchikey": "YTDHEFNWWHSXSU-UHFFFAOYSA-N", "seeAlso": "compound:18998", "inScheme": "conceptscheme:chemische_stof", "notation": "2356T4ClAn", "prefLabel": "2,3,5,6-tetrachlooraniline" }, { "id": "concept:YTNKWDJILNVLGX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "81403-68-1", "81403-80-7" ], "formula": "C19H28ClN5O4", "inchi": "InChI=1S/C19H27N5O4.ClH/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19;/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23);1H", "iupacName": "N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]oxolane-2-carboxamide hydrochloride", "pubchem": "71764", "smiles": "CN(CCCNC(=O)C1CCCO1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC.Cl", "inchikey": "YTNKWDJILNVLGX-UHFFFAOYSA-N", "seeAlso": "compound:71764", "inScheme": "conceptscheme:chemische_stof", "notation": "alfzsn", "prefLabel": "alfuzosin" }, { "id": "concept:YTOPFCCWCSOHFV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "24602-86-6", "81412-43-3" ], "formula": "C19H39NO", "inchi": "InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3", "iupacName": "2,6-Dimethyl-4-tridecylmorpholine", "pubchem": "32518", "smiles": "CCCCCCCCCCCCCN1CC(OC(C1)C)C", "inchikey": "YTOPFCCWCSOHFV-UHFFFAOYSA-N", "seeAlso": "compound:32518", "inScheme": "conceptscheme:chemische_stof", "notation": "Tdmf", "prefLabel": "tridemorf" }, { "id": "concept:YTRMTPPVNRALON-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "132-60-5", "formula": "C16H11NO2", "inchi": "InChI=1S/C16H11NO2/c18-16(19)13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,(H,18,19)", "iupacName": "2-Phenylquinoline-4-carboxylic acid", "pubchem": "8593", "smiles": "C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)O", "inchikey": "YTRMTPPVNRALON-UHFFFAOYSA-N", "seeAlso": "compound:8593", "inScheme": "conceptscheme:chemische_stof", "notation": "cincfn", "prefLabel": "cinchofen" }, { "id": "concept:YTTFFPATQICAQN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "148616-44-8", "1589-47-5", "28677-93-2" ], "formula": "C4H10O2", "inchi": "InChI=1S/C4H10O2/c1-4(3-5)6-2/h4-5H,3H2,1-2H3", "iupacName": "2-methoxypropan-1-ol", "pubchem": "14846", "smiles": "CC(CO)OC", "inchikey": "YTTFFPATQICAQN-UHFFFAOYSA-N", "seeAlso": "compound:14846", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1ox1C3ol", "prefLabel": "2-methoxy-1-propanol" }, { "id": "concept:YTWXDQVNPCIEOX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "69782-90-7", "formula": "C12H4Cl6", "inchi": "InChI=1S/C12H4Cl6/c13-7-2-1-6(10(16)12(7)18)5-3-8(14)11(17)9(15)4-5/h1-4H", "iupacName": "1,2,3-trichloro-5-(2,3,4-trichlorophenyl)benzene", "pubchem": "50891", "smiles": "C1=CC(=C(C(=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "YTWXDQVNPCIEOX-UHFFFAOYSA-N", "comment": "VLAR III (D3) 'dioxineachtige PCB's'", "seeAlso": "compound:50891", "altLabel": [ "2,3,3',4,4',5'-hexachloorbifenyl (pcb157)", "PCB 157", "pcb 157" ], "closeMatch": [ "wise:CAS_69782-90-7", "concept:YTWXDQVNPCIEOX-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_69782-90-7", "concept:YTWXDQVNPCIEOX-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_69782-90-7", "concept:YTWXDQVNPCIEOX-UHFFFAOYSA-N" ], "notation": "PCB157", "prefLabel": "2,3,3',4,4',5'-hexachloorbifenyl", "semanticRelation": [ "wise:CAS_69782-90-7", "concept:YTWXDQVNPCIEOX-UHFFFAOYSA-N" ] }, { "id": "concept:YTZKOQUCBOVLHL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "98-06-6", "formula": "C10H14", "inchi": "InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3", "iupacName": "tert-Butylbenzene", "pubchem": "7366", "smiles": "CC(C)(C)C1=CC=CC=C1", "inchikey": "YTZKOQUCBOVLHL-UHFFFAOYSA-N", "seeAlso": "compound:7366", "altLabel": "tert-butylbenzeen", "closeMatch": [ "wise:CAS_98-06-6", "concept:YTZKOQUCBOVLHL-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_98-06-6", "concept:YTZKOQUCBOVLHL-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_98-06-6", "concept:YTZKOQUCBOVLHL-UHFFFAOYSA-N" ], "notation": "ttC4yBen", "prefLabel": "tertiair-butylbenzeen", "semanticRelation": [ "wise:CAS_98-06-6", "concept:YTZKOQUCBOVLHL-UHFFFAOYSA-N" ] }, { "id": "concept:YUAUPYJCVKNAEC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "61676-87-7", "formula": "C12H14N2S", "inchi": "InChI=1S/C12H14N2S/c1-9-4-5-11(10(2)8-9)13-12-14(3)6-7-15-12/h4-8H,1-3H3", "iupacName": "N-(2,4-dimethylphenyl)-3-methyl-1,3-thiazol-2-imine", "pubchem": "43714", "smiles": "CC1=CC(=C(C=C1)N=C2N(C=CS2)C)C", "inchikey": "YUAUPYJCVKNAEC-UHFFFAOYSA-N", "seeAlso": "compound:43714", "inScheme": "conceptscheme:chemische_stof", "notation": "cymazl", "prefLabel": "cymiazool" }, { "id": "concept:YUGWDVYLFSETPE-JLHYYAGUSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "54406-48-3", "92836-82-3", "96895-17-9", "98311-74-1" ], "formula": "C18H26O2", "inchi": "InChI=1S/C18H26O2/c1-8-10-13(5)15(9-2)20-17(19)16-14(11-12(3)4)18(16,6)7/h2,10-11,14-16H,8H2,1,3-7H3/b13-10+", "iupacName": "[(E)-4-methylhept-4-en-1-yn-3-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate", "pubchem": "6434488", "smiles": "CCC=C(C)C(C#C)OC(=O)C1C(C1(C)C)C=C(C)C", "inchikey": "YUGWDVYLFSETPE-JLHYYAGUSA-N", "seeAlso": "compound:6434488", "inScheme": "conceptscheme:chemische_stof", "notation": "emptn", "prefLabel": "empenthrin" }, { "id": "concept:YUIKUTLBPMDDNQ-MRVPVSSYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "114420-56-3", "formula": "C14H11ClFNO4", "inchi": "InChI=1S/C14H11ClFNO4/c1-8(14(18)19)20-10-2-4-11(5-3-10)21-13-12(16)6-9(15)7-17-13/h2-8H,1H3,(H,18,19)/t8-/m1/s1", "iupacName": "(2R)-2-[4-(5-chloro-3-fluoropyridin-2-yl)oxyphenoxy]propanoic acid", "pubchem": "5483847", "smiles": "CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)F", "inchikey": "YUIKUTLBPMDDNQ-MRVPVSSYSA-N", "seeAlso": "compound:5483847", "inScheme": "conceptscheme:chemische_stof", "notation": "clodnfp", "prefLabel": "clodinafop" }, { "id": "concept:YUKQRDCYNOVPGJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1482-80-0", "62-55-5" ], "formula": "C2H5NS", "inchi": "InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)", "iupacName": "Ethanethioamide", "pubchem": "6117", "smiles": "CC(=N)S", "inchikey": "YUKQRDCYNOVPGJ-UHFFFAOYSA-N", "seeAlso": "compound:6117", "inScheme": "conceptscheme:chemische_stof", "notation": "toacAd", "prefLabel": "thioacetamide" }, { "id": "concept:YUVKUEAFAVKILW-SECBINFHSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "83066-88-0", "formula": "C15H12F3NO4", "inchi": "InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)/t9-/m1/s1", "iupacName": "(2R)-2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoic acid", "pubchem": "91733", "smiles": "CC(C(=O)O)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F", "inchikey": "YUVKUEAFAVKILW-SECBINFHSA-N", "seeAlso": "compound:91733", "altLabel": "fluazifop-p", "inScheme": "conceptscheme:chemische_stof", "notation": "fluazfpP", "prefLabel": "fluazifop-P" }, { "id": "concept:YUVKUEAFAVKILW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "121958-44-9", "69335-91-7", "86023-37-2", "87168-00-1", "93171-48-3" ], "formula": "C15H12F3NO4", "inchi": "InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)", "iupacName": "2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoic acid", "pubchem": "91701", "smiles": "CC(C(=O)O)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F", "inchikey": "YUVKUEAFAVKILW-UHFFFAOYSA-N", "seeAlso": "compound:91701", "inScheme": "conceptscheme:chemische_stof", "notation": "fluazfp", "prefLabel": "fluazifop" }, { "id": "concept:YVBGRQLITPHVOP-UHFFFAOYSA-L", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13573-18-7", "formula": "H3Na2O10P3", "inchi": "InChI=1S/2Na.H5O10P3/c;;1-11(2,3)9-13(7,8)10-12(4,5)6/h;;(H,7,8)(H2,1,2,3)(H2,4,5,6)/q2*+1;/p-2", "iupacName": "disodium [hydroxy-(hydroxy-oxidophosphoryl)oxyphosphoryl] hydrogen phosphate", "pubchem": "26118", "smiles": "OP(=O)([O-])OP(=O)(O)OP(=O)(O)[O-].[Na+].[Na+]", "inchikey": "YVBGRQLITPHVOP-UHFFFAOYSA-L", "seeAlso": "compound:26118", "inScheme": "conceptscheme:chemische_stof", "notation": "NaTplPO4", "prefLabel": "natriumtripolyfosfaat" }, { "id": "concept:YVGGHNCTFXOJCH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "50-29-3", "formula": "C14H9Cl5", "inchi": "InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H", "iupacName": "1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene", "pubchem": "3036", "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl", "inchikey": "YVGGHNCTFXOJCH-UHFFFAOYSA-N", "seeAlso": "compound:3036", "altLabel": [ "4,4'-dichloordifenyltrichloorethaan", "p,p'-ddt", "p,p’-ddt" ], "closeMatch": [ "wise:CAS_50-29-3", "concept:YVGGHNCTFXOJCH-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_50-29-3", "concept:YVGGHNCTFXOJCH-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_50-29-3", "concept:YVGGHNCTFXOJCH-UHFFFAOYSA-N" ], "notation": "44DDT", "prefLabel": "pp'dichloordifenyltrichloorethaan", "semanticRelation": [ "wise:CAS_50-29-3", "concept:YVGGHNCTFXOJCH-UHFFFAOYSA-N" ] }, { "id": "concept:YVPSNUIHHFTTRL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2588-04-7", "formula": "C7H17O4PS3", "inchi": "InChI=1S/C7H17O4PS3/c1-4-10-12(13,11-5-2)14-7-15(8,9)6-3/h4-7H2,1-3H3", "iupacName": "diethoxy-(ethylsulfonylmethylsulfanyl)-sulfanylidenephosphorane", "pubchem": "17425", "smiles": "CCOP(=S)(OCC)SCS(=O)(=O)CC", "inchikey": "YVPSNUIHHFTTRL-UHFFFAOYSA-N", "seeAlso": "compound:17425", "inScheme": "conceptscheme:chemische_stof", "notation": "forsfn", "prefLabel": "foraat-sulfon" }, { "id": "concept:YVPYQUNUQOZFHG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "117-96-4", "formula": "C11H9I3N2O4", "inchi": "InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)", "iupacName": "3,5-Diacetamido-2,4,6-triiodobenzoic acid", "pubchem": "2140", "smiles": "CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I", "inchikey": "YVPYQUNUQOZFHG-UHFFFAOYSA-N", "seeAlso": "compound:2140", "inScheme": "conceptscheme:chemische_stof", "notation": "amdTzinzr", "prefLabel": "amidotrizoïnezuur" }, { "id": "concept:YWBVHLJPRPCRSD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "59756-60-4", "formula": "C19H14F3NO", "inchi": "InChI=1S/C19H14F3NO/c1-23-11-16(13-6-3-2-4-7-13)18(24)17(12-23)14-8-5-9-15(10-14)19(20,21)22/h2-12H,1H3", "iupacName": "1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one", "pubchem": "43079", "smiles": "CN1C=C(C(=O)C(=C1)C2=CC(=CC=C2)C(F)(F)F)C3=CC=CC=C3", "inchikey": "YWBVHLJPRPCRSD-UHFFFAOYSA-N", "seeAlso": "compound:43079", "inScheme": "conceptscheme:chemische_stof", "notation": "flurdn", "prefLabel": "fluridon" }, { "id": "concept:YWFWDNVOPHGWMX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "112-18-5", "52622-54-5", "68390-97-6", "68391-04-8", "83855-86-1" ], "formula": "C14H31N", "inchi": "InChI=1S/C14H31N/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h4-14H2,1-3H3", "iupacName": "N,N-dimethyldodecan-1-amine", "pubchem": "8168", "smiles": "CCCCCCCCCCCCN(C)C", "inchikey": "YWFWDNVOPHGWMX-UHFFFAOYSA-N", "seeAlso": "compound:8168", "altLabel": "n,n-dimethyl-1-dodecaanamine", "inScheme": "conceptscheme:chemische_stof", "notation": "NNDC1y1C12aA", "prefLabel": "N,N-dimethyl-1-dodecaanamine" }, { "id": "concept:YWHLKYXPLRWGSE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "3658-80-8", "85931-54-0" ], "formula": "C2H6S3", "inchi": "InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3", "iupacName": "methylsulfanyldisulfanylmethane", "pubchem": "19310", "smiles": "CSSSC", "inchikey": "YWHLKYXPLRWGSE-UHFFFAOYSA-N", "seeAlso": "compound:19310", "inScheme": "conceptscheme:chemische_stof", "notation": "DC1yTS", "prefLabel": "dimethyltrisulfide" }, { "id": "concept:YWKJNRNSJKEFMK-KJXIDEHUSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "84957-30-2", "formula": "C23H24N6O5S2", "inchi": "InChI=1S/C23H24N6O5S2/c1-34-27-16(14-11-36-23(24)25-14)19(30)26-17-20(31)29-18(22(32)33)13(10-35-21(17)29)9-28-8-4-6-12-5-2-3-7-15(12)28/h4,6,8,11,17,21H,2-3,5,7,9-10H2,1H3,(H3-,24,25,26,30,32,33)/b27-16+/t17-,21-/m1/s1", "iupacName": "(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(5,6,7,8-tetrahydroquinolin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate", "pubchem": "9571084", "smiles": "CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCCC5)C(=O)[O-]", "inchikey": "YWKJNRNSJKEFMK-KJXIDEHUSA-N", "seeAlso": "compound:9571084", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "cefquinome" }, { "id": "concept:YWTYJOPNNQFBPC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "105827-78-9", "138261-41-3" ], "formula": "C9H10ClN5O2", "inchi": "InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)", "iupacName": "N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide", "pubchem": "86418", "smiles": "C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(C=C2)Cl", "inchikey": "YWTYJOPNNQFBPC-UHFFFAOYSA-N", "seeAlso": "compound:86418", "closeMatch": [ "wise:CAS_138261-41-3", "concept:YWTYJOPNNQFBPC-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_138261-41-3", "concept:YWTYJOPNNQFBPC-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_138261-41-3", "concept:YWTYJOPNNQFBPC-UHFFFAOYSA-N" ], "notation": "imdcpd", "prefLabel": "imidacloprid", "semanticRelation": [ "wise:CAS_138261-41-3", "concept:YWTYJOPNNQFBPC-UHFFFAOYSA-N" ] }, { "id": "concept:YWWVWXASSLXJHU-WAYWQWQTSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "544-64-9", "formula": "C14H26O2", "inchi": "InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5-", "iupacName": "(Z)-Tetradec-9-enoic acid", "pubchem": "5281119", "smiles": "CCCCC=CCCCCCCCC(=O)O", "inchikey": "YWWVWXASSLXJHU-WAYWQWQTSA-N", "seeAlso": "compound:5281119", "inScheme": "conceptscheme:chemische_stof", "notation": "myrslinzr", "prefLabel": "myristoleinezuur" }, { "id": "concept:YXEOEPYIBGTLML-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2432-12-4", "formula": "C7H6Cl2O", "inchi": "InChI=1S/C7H6Cl2O/c1-4-2-5(8)7(10)6(9)3-4/h2-3,10H,1H3", "iupacName": "2,6-Dichloro-4-methylphenol", "pubchem": "17077", "smiles": "CC1=CC(=C(C(=C1)Cl)O)Cl", "inchikey": "YXEOEPYIBGTLML-UHFFFAOYSA-N", "seeAlso": "compound:17077", "inScheme": "conceptscheme:chemische_stof", "notation": "26DCl4C1yFol", "prefLabel": "2,6-dichloor-4-methylfenol" }, { "id": "concept:YXFVVABEGXRONW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "108-88-3", "3101-08-4", "50643-04-4" ], "formula": "C7H8", "inchi": "InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3", "iupacName": "methylbenzene", "pubchem": "1140", "smiles": "CC1=CC=CC=C1", "inchikey": "YXFVVABEGXRONW-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2", "seeAlso": "compound:1140", "closeMatch": [ "wise:CAS_108-88-3", "concept:YXFVVABEGXRONW-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_108-88-3", "concept:YXFVVABEGXRONW-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_108-88-3", "concept:YXFVVABEGXRONW-UHFFFAOYSA-N" ], "notation": "Tol", "prefLabel": "tolueen", "semanticRelation": [ "wise:CAS_108-88-3", "concept:YXFVVABEGXRONW-UHFFFAOYSA-N" ] }, { "id": "concept:YXHKONLOYHBTNS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "334-88-3", "formula": "CH2N2", "inchi": "InChI=1S/CH2N2/c1-3-2/h1H2", "iupacName": "DIAZOMETHANE", "pubchem": "9550", "smiles": "C=[N+]=[N-]", "inchikey": "YXHKONLOYHBTNS-UHFFFAOYSA-N", "seeAlso": "compound:9550", "inScheme": "conceptscheme:chemische_stof", "notation": "DazC1a", "prefLabel": "diazomethaan" }, { "id": "concept:YXISVHDWGVMPGJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "74367-33-2", "formula": "C12H24O3", "inchi": "InChI=1S/C12H24O3/c1-8(2)11(14)15-10(9(3)7-13)12(4,5)6/h8-10,13H,7H2,1-6H3", "iupacName": "(1-hydroxy-2,4,4-trimethylpentan-3-yl) 2-methylpropanoate", "pubchem": "156477", "smiles": "CC(C)C(=O)OC(C(C)CO)C(C)(C)C", "inchikey": "YXISVHDWGVMPGJ-UHFFFAOYSA-N", "seeAlso": "compound:156477", "inScheme": "conceptscheme:chemische_stof", "notation": "1HOx244TC1y3", "prefLabel": "1-hydroxy-2,4,4-trimethyl-3-pentanyl 2-methylpropanoaat" }, { "id": "concept:YXIWHUQXZSMYRE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "112242-83-8", "119170-41-1", "12640-90-3", "149-30-4", "4464-58-8", "55199-93-4", "81605-65-4" ], "formula": "C7H5NS2", "inchi": "InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)", "iupacName": "3H-1,3-benzothiazole-2-thione", "pubchem": "8997", "smiles": "C1=CC=C2C(=C1)N=C(S2)S", "inchikey": "YXIWHUQXZSMYRE-UHFFFAOYSA-N", "seeAlso": "compound:8997", "inScheme": "conceptscheme:chemische_stof", "notation": "2benztazetol", "prefLabel": "2-benzothiazolethiol" }, { "id": "concept:YXKMMRDKEKCERS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "120116-88-3", "formula": "C13H13ClN4O2S", "inchi": "InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3", "iupacName": "4-chloro-2-cyano-N,N-dimethyl-5-(4-methylphenyl)imidazole-1-sulfonamide", "pubchem": "9862076", "smiles": "CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl", "inchikey": "YXKMMRDKEKCERS-UHFFFAOYSA-N", "seeAlso": "compound:9862076", "inScheme": "conceptscheme:chemische_stof", "notation": "cyazfAd", "prefLabel": "cyazofamide" }, { "id": "concept:YXOVIGZJPGLNGM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2809-64-5", "formula": "C11H14", "inchi": "InChI=1S/C11H14/c1-9-5-4-7-10-6-2-3-8-11(9)10/h4-5,7H,2-3,6,8H2,1H3", "iupacName": "5-methyl-1,2,3,4-tetrahydronaphthalene", "pubchem": "17768", "smiles": "CC1=C2CCCCC2=CC=C1", "inchikey": "YXOVIGZJPGLNGM-UHFFFAOYSA-N", "seeAlso": "compound:17768", "inScheme": "conceptscheme:chemische_stof", "notation": "5C1yT4lne", "prefLabel": "5-methyltetralin" }, { "id": "concept:YXTRCOAFNXQTKL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "607-99-8", "formula": "C7H5Br3O", "inchi": "InChI=1S/C7H5Br3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3", "iupacName": "1,3,5-tribromo-2-methoxybenzene", "pubchem": "11839", "smiles": "COC1=C(C=C(C=C1Br)Br)Br", "inchikey": "YXTRCOAFNXQTKL-UHFFFAOYSA-N", "seeAlso": "compound:11839", "inScheme": "conceptscheme:chemische_stof", "notation": "246TBransl", "prefLabel": "2,4,6-tribroomanisol" }, { "id": "concept:YXWCBRDRVXHABN-JCMHNJIXSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "69770-45-2", "formula": "C28H22Cl2FNO3", "inchi": "InChI=1S/C28H22Cl2FNO3/c1-28(2)21(15-22(30)17-8-11-19(29)12-9-17)26(28)27(33)35-25(16-32)18-10-13-23(31)24(14-18)34-20-6-4-3-5-7-20/h3-15,21,25-26H,1-2H3/b22-15-", "iupacName": "['[cyano-[4-fluoro-3-(phenoxy)phenyl]methyl] 3-[(Z)-2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate', '[cyano-[4-fluoro-3-(phenoxy)phenyl]methyl] 3-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate']", "pubchem": "6033664", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(C4=CC=C(C=C4)Cl)Cl)C", "inchikey": "YXWCBRDRVXHABN-JCMHNJIXSA-N", "seeAlso": "compound:6033664", "inScheme": "conceptscheme:chemische_stof", "notation": "flumtn", "prefLabel": "flumethrin" }, { "id": "concept:YYDNBUBMBZRNQQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3185-99-7", "formula": "C8H10O2S", "inchi": "InChI=1S/C8H10O2S/c1-7-3-5-8(6-4-7)11(2,9)10/h3-6H,1-2H3", "iupacName": "1-methyl-4-methylsulfonylbenzene", "pubchem": "18521", "smiles": "CC1=CC=C(C=C1)S(=O)(=O)C", "inchikey": "YYDNBUBMBZRNQQ-UHFFFAOYSA-N", "seeAlso": "compound:18521", "inScheme": "conceptscheme:chemische_stof", "notation": "1C1asfn4C1yB", "prefLabel": "1-methaansulfonyl-4-methylbenzeen" }, { "id": "concept:YYGNTYWPHWGJRM-AAJYLUCBSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "111-02-4", "7683-64-9", "94016-35-0" ], "formula": "C30H50", "inchi": "InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+", "iupacName": "['2,6,10,15,19,23-Hexamethyltetracosa-2,6,10,14,18,22-hexaene', '(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene', '(14E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene']", "pubchem": "638072", "smiles": "CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C", "inchikey": "YYGNTYWPHWGJRM-AAJYLUCBSA-N", "seeAlso": "compound:638072", "inScheme": "conceptscheme:chemische_stof", "notation": "squaln", "prefLabel": "squaleen" }, { "id": "concept:YYJNOYZRYGDPNH-MFKUBSTISA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "111812-58-9", "134098-61-6" ], "formula": "C24H27N3O4", "inchi": "InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+", "iupacName": "tert-butyl 4-[[[1,3-dimethyl-5-(phenoxy)pyrazol-4-yl]methylideneamino]oxymethyl]benzoate", "pubchem": "9576412", "smiles": "CC1=NN(C(=C1C=NOCC2=CC=C(C=C2)C(=O)OC(C)(C)C)OC3=CC=CC=C3)C", "inchikey": "YYJNOYZRYGDPNH-MFKUBSTISA-N", "seeAlso": "compound:9576412", "inScheme": "conceptscheme:chemische_stof", "notation": "fenprxmt", "prefLabel": "fenpyroximaat" }, { "id": "concept:YYYARFHFWYKNLF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "3761-53-3", "7481-49-4" ], "formula": "C18H16N2O7S2", "inchi": "InChI=1S/C18H16N2O7S2/c1-10-3-6-15(11(2)7-10)19-20-17-14-5-4-13(28(22,23)24)8-12(14)9-16(18(17)21)29(25,26)27/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)", "iupacName": "4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid", "pubchem": "111804", "smiles": "CC1=CC(=C(C=C1)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)O)S(=O)(=O)O)C", "inchikey": "YYYARFHFWYKNLF-UHFFFAOYSA-N", "seeAlso": "compound:111804", "altLabel": "c.i. food red 5", "inScheme": "conceptscheme:chemische_stof", "notation": "cifrd5", "prefLabel": "C.I. Food Red 5" }, { "id": "concept:YZBLFMPOMVTDJY-BFPKLJSTSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "113507-06-5", "119719-24-3" ], "formula": "C37H53NO8", "inchi": "InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31+/t22-,26-,28+,29-,30-,32+,33?,34+,36-,37+/m0/s1", "iupacName": "(1R,4S,4'E,5'S,6R,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one", "pubchem": "9571036", "smiles": "CC1CC(=CCC2CC(CC3(O2)CC(=NOC)C(C(O3)C(=CC(C)C)C)C)OC(=O)C4C=C(C(C5C4(C(=CC=C1)CO5)O)O)C)C", "inchikey": "YZBLFMPOMVTDJY-BFPKLJSTSA-N", "seeAlso": "compound:9571036", "inScheme": "conceptscheme:chemische_stof", "notation": "moxdtn", "prefLabel": "moxidectin" }, { "id": "concept:YZCKVEUIGOORGS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1333-74-0", "formula": "H", "inchi": "InChI=1S/H", "iupacName": "Hydrogen", "pubchem": "5362549", "smiles": "[H]", "inchikey": "YZCKVEUIGOORGS-UHFFFAOYSA-N", "seeAlso": "compound:5362549", "inScheme": "conceptscheme:chemische_stof", "notation": "H", "prefLabel": "waterstof" }, { "id": "concept:YZHUMGUJCQRKBT-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11096-45-0", "38869-73-7", "38869-74-8", "7775-09-9", "9011-70-5" ], "formula": "ClNaO3", "inchi": "InChI=1S/ClHO3.Na/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1", "iupacName": "Sodium chlorate", "pubchem": "24487", "smiles": "[O-]Cl(=O)=O.[Na+]", "inchikey": "YZHUMGUJCQRKBT-UHFFFAOYSA-M", "seeAlso": "compound:24487", "inScheme": "conceptscheme:chemische_stof", "notation": "NaClO3", "prefLabel": "natriumchloraat" }, { "id": "concept:YZIYKJHYYHPJIB-UUPCJSQJSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "105791-72-8", "12068-31-4", "124973-71-3", "14007-07-9", "150621-85-5", "151498-43-0", "18472-51-0", "21293-24-3", "23289-58-9", "40330-16-3", "51365-13-0", "52196-45-9", "52387-19-6", "60042-57-1", "60404-86-6", "82432-16-4" ], "formula": "C34H54Cl2N10O14", "inchi": "InChI=1S/C22H30Cl2N10.2C6H12O7/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*7-1-2(8)3(9)4(10)5(11)6(12)13/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*2-5,7-11H,1H2,(H,12,13)/t;2*2-,3-,4+,5-/m.11/s1", "iupacName": "(1E)-2-[6-[[amino-[[amino-[(4-chlorophenyl)amino]methylidene]amino]methylidene]amino]hexyl]-1-[amino-[(4-chlorophenyl)amino]methylidene]guanidine; (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid", "pubchem": "29089", "smiles": "C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl.C(C(C(C(C(C(=O)O)O)O)O)O)O.C(C(C(C(C(C(=O)O)O)O)O)O)O", "inchikey": "YZIYKJHYYHPJIB-UUPCJSQJSA-N", "seeAlso": "compound:29089", "inScheme": "conceptscheme:chemische_stof", "notation": "clhxdngcnt", "prefLabel": "chloorhexidinegluconaat" }, { "id": "concept:YZXBAPSDXZZRGB-CGRWFSSPSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "506-32-1", "7771-44-0" ], "formula": "C20H32O2", "inchi": "InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6+,10-9+,13-12+,16-15+", "iupacName": "['Icosa-5,8,11,14-tetraenoic acid', '(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoic acid']", "pubchem": "5312542", "smiles": "CCCCCC=CCC=CCC=CCC=CCCCC(=O)O", "inchikey": "YZXBAPSDXZZRGB-CGRWFSSPSA-N", "seeAlso": "compound:5312542", "inScheme": "conceptscheme:chemische_stof", "notation": "arcdnzr", "prefLabel": "arachidonzuur" }, { "id": "concept:ZAFNJMIOTHYJRJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "108-20-3", "formula": "C6H14O", "inchi": "InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3", "iupacName": "2-propan-2-yloxypropane", "pubchem": "7914", "smiles": "CC(C)OC(C)C", "inchikey": "ZAFNJMIOTHYJRJ-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2", "seeAlso": "compound:7914", "altLabel": "di-isopropylether", "inScheme": "conceptscheme:chemische_stof", "notation": "DiC3yEtr", "prefLabel": "diisopropylether" }, { "id": "concept:ZAFYATHCZYHLPB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "82626-48-0", "formula": "C19H21N3O", "inchi": "InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3", "iupacName": 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"type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "563-58-6", "formula": "C3H4Cl2", "inchi": "InChI=1S/C3H4Cl2/c1-2-3(4)5/h2H,1H3", "iupacName": "1,1-dichloroprop-1-ene", "pubchem": "11245", "smiles": "CC=C(Cl)Cl", "inchikey": "ZAIDIVBQUMFXEC-UHFFFAOYSA-N", "seeAlso": "compound:11245", "closeMatch": [ "wise:CAS_563-58-6", "concept:ZAIDIVBQUMFXEC-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_563-58-6", "concept:ZAIDIVBQUMFXEC-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_563-58-6", "concept:ZAIDIVBQUMFXEC-UHFFFAOYSA-N" ], "notation": "11DClC3e", "prefLabel": "1,1-dichloorpropeen", "semanticRelation": [ "wise:CAS_563-58-6", "concept:ZAIDIVBQUMFXEC-UHFFFAOYSA-N" ] }, { "id": "concept:ZAXXZBQODQDCOW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "84540-57-8", "formula": "C6H12O3", "inchi": "InChI=1S/C6H12O3/c1-4-6(8-3)9-5(2)7/h6H,4H2,1-3H3", "iupacName": "1-methoxypropyl acetate", "pubchem": "3033863", "smiles": "CCC(OC)OC(=O)C", "inchikey": "ZAXXZBQODQDCOW-UHFFFAOYSA-N", "seeAlso": "compound:3033863", "inScheme": "conceptscheme:chemische_stof", "notation": "C1oxC3yactt", "prefLabel": "1-methoxypropylacetaat" }, { "id": "concept:ZBCBWPMODOFKDW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "111-42-2", "61791-44-4", "61791-46-6", "8033-73-6" ], "formula": "C4H11NO2", "inchi": "InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2", "iupacName": "2-(2-Hydroxyethylamino)ethanol", "pubchem": "8113", "smiles": "C(CO)NCCO", "inchikey": "ZBCBWPMODOFKDW-UHFFFAOYSA-N", "comment": "VLAREM II bijlage 4.4.2", "seeAlso": "compound:8113", "altLabel": "diethanolamine", "inScheme": "conceptscheme:chemische_stof", "notation": "DC2olAe", "prefLabel": "2,2’-iminodiethanol" }, { "id": "concept:ZBMRKNMTMPPMMK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "106917-54-8", "118336-14-4", "51276-47-2", "77182-82-2", "82785-28-2" ], "formula": "C5H15N2O4P", "inchi": "InChI=1S/C5H12NO4P.H3N/c1-11(9,10)3-2-4(6)5(7)8;/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10);1H3", "iupacName": "azanium 2-amino-4-(hydroxy-methylphosphoryl)butanoate", "pubchem": "53597", "smiles": "CP(=O)(CCC(C(=O)[O-])N)O.[NH4+]", "inchikey": "ZBMRKNMTMPPMMK-UHFFFAOYSA-N", "seeAlso": "compound:53597", "altLabel": "glufosinaat-ammonium", "inScheme": "conceptscheme:chemische_stof", "notation": [ "glufsnt", "glufsntNH4" ], "prefLabel": "glufosinaat" }, { "id": "concept:ZBMZVLHSJCTVON-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "27948-47-6", "3930-20-9" ], "formula": "C12H20N2O3S", "inchi": "InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3", "iupacName": "N-[4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide", "pubchem": "5253", "smiles": "CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O", "inchikey": "ZBMZVLHSJCTVON-UHFFFAOYSA-N", "seeAlso": "compound:5253", "inScheme": "conceptscheme:chemische_stof", "notation": "sotll", "prefLabel": "sotalol" }, { "id": "concept:ZCJPOPBZHLUFHF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "22224-92-6", "formula": "C13H22NO3PS", "inchi": "InChI=1S/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)", "iupacName": "N-[ethoxy-(3-methyl-4-methylsulfanylphenoxy)phosphoryl]propan-2-amine", "pubchem": "31070", "smiles": "CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)SC)C", "inchikey": "ZCJPOPBZHLUFHF-UHFFFAOYSA-N", "seeAlso": "compound:31070", "closeMatch": [ "wise:CAS_22224-92-6", "concept:ZCJPOPBZHLUFHF-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_22224-92-6", "concept:ZCJPOPBZHLUFHF-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_22224-92-6", "concept:ZCJPOPBZHLUFHF-UHFFFAOYSA-N" ], "notation": "fenamfs", "prefLabel": "fenamifos", "semanticRelation": [ "wise:CAS_22224-92-6", "concept:ZCJPOPBZHLUFHF-UHFFFAOYSA-N" ] }, { "id": "concept:ZCNQYNHDVRPZIH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "117337-19-6", "formula": "C15H15ClFN3O3S2", "inchi": "InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3", "iupacName": "methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate", "pubchem": "93542", "smiles": "COC(=O)CSC1=C(C=C(C(=C1)N=C2N3CCCCN3C(=O)S2)F)Cl", "inchikey": "ZCNQYNHDVRPZIH-UHFFFAOYSA-N", "seeAlso": "compound:93542", "inScheme": "conceptscheme:chemische_stof", "notation": "flutcC1y", "prefLabel": "fluthiacet-methyl" }, { "id": "concept:ZCTNDJSCLPJCRA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "67517-48-0", "formula": "C12H3Cl5O", "inchi": "InChI=1S/C12H3Cl5O/c13-4-1-2-6-5(3-4)7-8(14)9(15)10(16)11(17)12(7)18-6/h1-3H", "iupacName": "1,2,3,4,8-PENTACHLORODIBENZOFURAN", "pubchem": "49923", "smiles": "C1=CC2=C(C=C1Cl)C3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "inchikey": "ZCTNDJSCLPJCRA-UHFFFAOYSA-N", "seeAlso": "compound:49923", "inScheme": "conceptscheme:chemische_stof", "notation": "PCDF89", "prefLabel": "1,2,3,4,8-pentachloordibenzofuraan" }, { "id": "concept:ZCUFMDLYAMJYST-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1314-20-1", "34321-99-8", "8006-33-5" ], "formula": "O2Th", "inchi": "InChI=1S/2O.Th", "iupacName": "dioxothorium", "pubchem": "14808", "smiles": "O=[Th]=O", "inchikey": "ZCUFMDLYAMJYST-UHFFFAOYSA-N", "seeAlso": "compound:14808", "inScheme": "conceptscheme:chemische_stof", "notation": "ThDO", "prefLabel": "thoriumdioxide" }, { "id": "concept:ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "137-98-4", "18793-35-6", "18877-88-8", "20301-61-5", "207562-36-5", "22431-63-6", "22467-86-3", "22556-34-9", "23453-08-9", "24313-23-3", "25406-22-8", "25406-24-0", "25406-25-1", "28057-48-9", "28434-00-6", "28991-27-7", "34624-48-1", "3972-20-1", "42534-61-2", "584-79-2", "6385-67-7", "6385-68-8", "71119-51-2", "71211-88-6", "8018-12-0", "84030-86-4" ], "formula": "C19H26O3", "inchi": "InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3", "iupacName": "(2-methyl-4-oxo-3-prop-2-enyl-1-cyclopent-2-enyl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate", "pubchem": "11442", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "seeAlso": "compound:11442", "altLabel": "allethrin", "inScheme": "conceptscheme:chemische_stof", "notation": [ "alltn", "dtalltn" ], "prefLabel": "d-trans-allethrin" }, { "id": "concept:ZCWXYZBQDNFULS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1635-61-6", "formula": "C6H5ClN2O2", "inchi": "InChI=1S/C6H5ClN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2", "iupacName": "5-Chloro-2-nitroaniline", "pubchem": "74218", "smiles": "C1=CC(=C(C=C1Cl)N)[N+](=O)[O-]", "inchikey": "ZCWXYZBQDNFULS-UHFFFAOYSA-N", "seeAlso": "compound:74218", "inScheme": "conceptscheme:chemische_stof", "notation": "5Cl2NO2An", "prefLabel": "5-chloor-2-nitroaniline" }, { "id": "concept:ZCXGMSGCBDSEOY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "941-57-1", "formula": "C7H5NO3S2", "inchi": "InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11)", "iupacName": "1,3-benzothiazole-2-sulfonic acid", "pubchem": "30647", "smiles": "C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)O", "inchikey": "ZCXGMSGCBDSEOY-UHFFFAOYSA-N", "seeAlso": "compound:30647", "inScheme": "conceptscheme:chemische_stof", "notation": "13benztaz2sf", "prefLabel": "1,3-benzothiazool-2-sulfonzuur" }, { "id": "concept:ZDHYERRNXRANLI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3761-42-0", "formula": "C10H15O5PS2", "inchi": "InChI=1S/C10H15O5PS2/c1-8-7-9(15-16(17,13-2)14-3)5-6-10(8)18(4,11)12/h5-7H,1-4H3", "iupacName": "dimethoxy-(3-methyl-4-methylsulfonylphenoxy)-sulfanylidenephosphorane", "pubchem": "19578", "smiles": "CC1=C(C=CC(=C1)OP(=S)(OC)OC)S(=O)(=O)C", "inchikey": "ZDHYERRNXRANLI-UHFFFAOYSA-N", "seeAlso": "compound:19578", "inScheme": "conceptscheme:chemische_stof", "notation": "fentosfn", "prefLabel": "fenthion-sulfon" }, { "id": "concept:ZDLMBNHYTPHDLF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "38411-25-5", "formula": "C12H3Cl7", "inchi": "InChI=1S/C12H3Cl7/c13-5-1-2-6(14)10(17)8(5)4-3-7(15)11(18)12(19)9(4)16/h1-3H", "iupacName": "1,2,3,4-tetrachloro-5-(2,3,6-trichlorophenyl)benzene", "pubchem": "38025", "smiles": "C1=CC(=C(C(=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "ZDLMBNHYTPHDLF-UHFFFAOYSA-N", "seeAlso": "compound:38025", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB174", "prefLabel": "2,2',3,3',4,5,6'-heptachloorbifenyl" }, { "id": "concept:ZDPHROOEEOARMN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "112-37-8", "formula": "C11H22O2", "inchi": "InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)", "iupacName": "Undecanoic acid", "pubchem": "8180", "smiles": "CCCCCCCCCCC(=O)O", "inchikey": "ZDPHROOEEOARMN-UHFFFAOYSA-N", "seeAlso": "compound:8180", "inScheme": "conceptscheme:chemische_stof", "notation": "C11azr", "prefLabel": "undecaanzuur" }, { "id": "concept:ZDPIZLCVJAAHHR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11116-46-4", "2971-90-6", "68821-99-8" ], "formula": "C7H7Cl2NO", "inchi": "InChI=1S/C7H7Cl2NO/c1-3-5(8)7(11)6(9)4(2)10-3/h1-2H3,(H,10,11)", "iupacName": "3,5-dichloro-2,6-dimethyl-1H-pyridin-4-one", "pubchem": "18087", "smiles": "CC1=C(C(=O)C(=C(N1)C)Cl)Cl", "inchikey": "ZDPIZLCVJAAHHR-UHFFFAOYSA-N", "seeAlso": "compound:18087", "inScheme": "conceptscheme:chemische_stof", "notation": "clopdl", "prefLabel": "clopidol" }, { "id": "concept:ZDRBJJNXJOSCLR-YZKQBBCCSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "19408-46-9", "6980-18-3" ], "formula": "C14H26ClN3O9", "inchi": "InChI=1S/C14H25N3O9.ClH/c1-3-5(17-12(16)13(23)24)2-4(15)14(25-3)26-11-9(21)7(19)6(18)8(20)10(11)22;/h3-11,14,18-22H,2,15H2,1H3,(H2,16,17)(H,23,24);1H/t3-,4+,5+,6?,7+,8+,9-,10+,11?,14-;/m1./s1", "iupacName": "2-amino-2-[(2R,3S,5S,6R)-5-amino-2-methyl-6-[(2S,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]iminoacetic acid;hydrochloride", "pubchem": "88045", "smiles": "CC1C(CC(C(O1)OC2C(C(C(C(C2O)O)O)O)O)N)N=C(C(=O)O)N.Cl", "inchikey": "ZDRBJJNXJOSCLR-YZKQBBCCSA-N", "seeAlso": "compound:88045", "inScheme": "conceptscheme:chemische_stof", "notation": "kasgmcne", "prefLabel": "kasugamycine" }, { "id": "concept:ZDYJWDIWLRZXDB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3424-82-6", "formula": "C14H8Cl4", "inchi": "InChI=1S/C14H8Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8H", "iupacName": "1-chloro-4-[2,2-dichloro-1-(2-chlorophenyl)ethenyl]benzene", "pubchem": "246598", "smiles": "C1=CC=C(C(=C1)C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl", "inchikey": "ZDYJWDIWLRZXDB-UHFFFAOYSA-N", "seeAlso": "compound:246598", "altLabel": [ "o,p’-dde", "op'dichloordifenyldichlooretheen" ], "closeMatch": [ "wise:CAS_3424-82-6", "concept:ZDYJWDIWLRZXDB-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_3424-82-6", "concept:ZDYJWDIWLRZXDB-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_3424-82-6", "concept:ZDYJWDIWLRZXDB-UHFFFAOYSA-N" ], "notation": "24DDE", "prefLabel": "2,4'-dichloordifenyldichlooretheen", "semanticRelation": [ "wise:CAS_3424-82-6", "concept:ZDYJWDIWLRZXDB-UHFFFAOYSA-N" ] }, { "id": "concept:ZDYYWMSLMLTXDM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "57677-95-9", "formula": "C16H9F26O4P", "inchi": "InChI=1S/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44)", "iupacName": "bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) hydrogen phosphate", "pubchem": "14550408", "smiles": "C(COP(=O)(O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F", "inchikey": "ZDYYWMSLMLTXDM-UHFFFAOYSA-N", "seeAlso": "compound:14550408", "inScheme": "conceptscheme:chemische_stof", "notation": "6:2 diPAP", "prefLabel": "6:2 fluortelomeerfosfaat diester" }, { "id": "concept:ZDZOTLJHXYCWBA-VCVYQWHSSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "114977-28-5", "formula": "C43H53NO14", "inchi": "InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1", "iupacName": 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"iupacName": "(8S,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one", "pubchem": "6166", "smiles": "CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC34C", "inchikey": "ZESRJSPZRDMNHY-YFWFAHHUSA-N", "seeAlso": "compound:6166", "inScheme": "conceptscheme:chemische_stof", "notation": "dOxctctrn", "prefLabel": "deoxycorticosteron" }, { "id": "concept:ZEUITGRIYCTCEM-KRWDZBQOSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "116539-59-4", "formula": "C18H19NOS", "inchi": "InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1", "iupacName": "(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine", "pubchem": "60835", "smiles": "CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32", "inchikey": "ZEUITGRIYCTCEM-KRWDZBQOSA-N", "seeAlso": "compound:60835", "inScheme": "conceptscheme:chemische_stof", "notation": "dulxtne", "prefLabel": "duloxetine" }, { "id": "concept:ZFDIRQKJPRINOQ-HYXAFXHYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "10544-63-5", "formula": "C6H10O2", "inchi": "InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3/b5-3-", "iupacName": "ethyl (Z)-but-2-enoate", "pubchem": "5354263", "smiles": "CCOC(=O)C=CC", "inchikey": "ZFDIRQKJPRINOQ-HYXAFXHYSA-N", "seeAlso": "compound:5354263", "inScheme": "conceptscheme:chemische_stof", "notation": "C2yctnt", "prefLabel": "ethylcrotonaat" }, { "id": "concept:ZFFMLCVRJBZUDZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "79-29-8", "formula": "C6H14", "inchi": "InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3", "iupacName": "2,3-Dimethylbutane", "pubchem": "6589", "smiles": "CC(C)C(C)C", "inchikey": "ZFFMLCVRJBZUDZ-UHFFFAOYSA-N", "seeAlso": "compound:6589", "inScheme": "conceptscheme:chemische_stof", "notation": "23DC1yC4a", "prefLabel": "2,3-dimethylbutaan" }, { "id": "concept:ZFHGXWPMULPQSE-WTKPLQERSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "76437-51-9", "79538-32-2", "93907-48-3" ], "formula": "C17H14ClF7O2", "inchi": "InChI=1S/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3/b9-4-", "iupacName": "['(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate', '(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate']", "pubchem": "5281874", "smiles": "CC1=C(C(=C(C(=C1F)F)COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)F)F", "inchikey": "ZFHGXWPMULPQSE-WTKPLQERSA-N", "seeAlso": "compound:5281874", "inScheme": "conceptscheme:chemische_stof", "notation": "teftn", "prefLabel": "tefluthrin" }, { "id": "concept:ZFIVKAOQEXOYFY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1464-53-5", "298-18-0" ], "formula": "C4H6O2", "inchi": "InChI=1S/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2", "iupacName": "2-(oxiran-2-yl)oxirane", "pubchem": "11254", "smiles": "C1C(O1)C2CO2", "inchikey": "ZFIVKAOQEXOYFY-UHFFFAOYSA-N", "seeAlso": "compound:11254", "inScheme": "conceptscheme:chemische_stof", "notation": "DepOxC4a", "prefLabel": "diepoxybutaan" }, { "id": "concept:ZFSLODLOARCGLH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "108-80-5", "134016-52-7", "27026-93-3", "27941-25-9", "40580-20-9", "504-19-8" ], "formula": "C3H3N3O3", "inchi": "InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)", "iupacName": "1,3,5-triazinane-2,4,6-trione", "pubchem": "7956", "smiles": "C1(=O)NC(=O)NC(=O)N1", "inchikey": "ZFSLODLOARCGLH-UHFFFAOYSA-N", "seeAlso": "compound:7956", "inScheme": "conceptscheme:chemische_stof", "notation": "CNuzr", "prefLabel": "cyanuurzuur" }, { "id": "concept:ZFXYFBGIUFBOJW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "46157-00-0", "56645-32-0", "58-55-9", "75448-53-2" ], "formula": "C7H8N4O2", "inchi": "InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)", "iupacName": "1,3-dimethyl-7H-purine-2,6-dione", "pubchem": "2153", "smiles": "CN1C2=C(C(=O)N(C1=O)C)NC=N2", "inchikey": "ZFXYFBGIUFBOJW-UHFFFAOYSA-N", "seeAlso": "compound:2153", "inScheme": "conceptscheme:chemische_stof", "notation": "theoplne", "prefLabel": "theophylline" }, { "id": "concept:ZGCHATBSUIJLRL-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "10034-93-2", "1184-66-3", "13464-80-7", "95416-15-2" ], "formula": "H6N2O4S", "inchi": "InChI=1S/H4N2.H2O4S/c1-2;1-5(2,3)4/h1-2H2;(H2,1,2,3,4)", "iupacName": "hydrazine; sulfuric acid", "pubchem": "24842", "smiles": "NN.OS(=O)(=O)O", "inchikey": "ZGCHATBSUIJLRL-UHFFFAOYSA-N", "seeAlso": "compound:24842", "inScheme": "conceptscheme:chemische_stof", "notation": "hydznSO4", "prefLabel": "hydrazinesulfaat" }, { "id": "concept:ZGEGCLOFRBLKSE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "25339-56-4", "592-76-7", "68526-53-4" ], "formula": "C7H14", "inchi": "InChI=1S/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3", "iupacName": "hept-1-ene", "pubchem": "11610", "smiles": "CCCCCC=C", "inchikey": "ZGEGCLOFRBLKSE-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2 'Olefinische koolwaterstoffen (behalve 1,3-butadieen)'", "seeAlso": "compound:11610", "inScheme": "conceptscheme:chemische_stof", "notation": "1C7e", "prefLabel": "1-hepteen" }, { "id": "concept:ZGLBGXHBFHCOAF-NBVRZTHBSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12227-01-9", "12238-70-9", "2832-40-8", "66057-65-6" ], "formula": "C15H15N3O2", "inchi": "InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,17H,1-2H3,(H,16,19)/b18-14+", "iupacName": "['N-[4-[(2E)-2-(3-methyl-6-oxo-1-cyclohexa-2,4-dienylidene)hydrazinyl]phenyl]acetamide', 'N-[4-[2-(3-methyl-6-oxo-1-cyclohexa-2,4-dienylidene)hydrazinyl]phenyl]acetamide']", "pubchem": "5372015", "smiles": "CC1=CC(=NNC2=CC=C(C=C2)NC(=O)C)C(=O)C=C1", "inchikey": "ZGLBGXHBFHCOAF-NBVRZTHBSA-N", "seeAlso": "compound:5372015", "altLabel": "c.i. disperse yellow 3", "inScheme": "conceptscheme:chemische_stof", "notation": "cidyw3", "prefLabel": "C.I. Disperse Yellow 3" }, { "id": "concept:ZGNITFSDLCMLGI-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "272451-65-7", "formula": "C23H22F7IN2O4S", "inchi": "InChI=1S/C23H22F7IN2O4S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-38(4,36)37/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35)", "iupacName": "1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide", "pubchem": "11193251", "smiles": "CC1=C(C=CC(=C1)C(C(F)(F)F)(C(F)(F)F)F)NC(=O)C2=C(C(=CC=C2)I)C(=O)NC(C)(C)CS(=O)(=O)C", "inchikey": "ZGNITFSDLCMLGI-UHFFFAOYSA-N", "seeAlso": "compound:11193251", "inScheme": "conceptscheme:chemische_stof", "notation": "flubDad", "prefLabel": "flubendiamide" }, { "id": "concept:ZHLICBPIXDOFFG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1336-36-3", "32774-16-6" ], "formula": "C12H4Cl6", "inchi": "InChI=1S/C12H4Cl6/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4H", "iupacName": "1,2,3-trichloro-5-(3,4,5-trichlorophenyl)benzene", "pubchem": "36231", "smiles": "C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl", "inchikey": "ZHLICBPIXDOFFG-UHFFFAOYSA-N", "comment": "VLAR III (D3) 'dioxineachtige PCB's'", "seeAlso": "compound:36231", "altLabel": [ "3,3',4,4',5,5'-hexachloorbifenyl", "PCB 169", "pcb 169" ], "closeMatch": [ "wise:CAS_1336-36-3", "wise:CAS_32774-16-6", "concept:ZHLICBPIXDOFFG-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_1336-36-3", "wise:CAS_32774-16-6", "concept:ZHLICBPIXDOFFG-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_1336-36-3", "wise:CAS_32774-16-6", "concept:ZHLICBPIXDOFFG-UHFFFAOYSA-N" ], "notation": "PCB169", "prefLabel": "3,3',4,4',5,5'-hexachloorbifenyl (pcb169)", "semanticRelation": [ "wise:CAS_1336-36-3", "wise:CAS_32774-16-6", "concept:ZHLICBPIXDOFFG-UHFFFAOYSA-N" ] }, { "id": "concept:ZHLKXBJTJHRTTE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "103-17-3", "formula": "C13H10Cl2S", "inchi": "InChI=1S/C13H10Cl2S/c14-11-3-1-10(2-4-11)9-16-13-7-5-12(15)6-8-13/h1-8H,9H2", "iupacName": "1-chloro-4-[(4-chlorophenyl)sulfanylmethyl]benzene", "pubchem": "7639", "smiles": "C1=CC(=CC=C1CSC2=CC=C(C=C2)Cl)Cl", "inchikey": "ZHLKXBJTJHRTTE-UHFFFAOYSA-N", "seeAlso": "compound:7639", "inScheme": "conceptscheme:chemische_stof", "notation": "Clbsde", "prefLabel": "chloorbenside" }, { "id": "concept:ZHNUHDYFZUAESO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "23296-41-5", "75-12-7" ], "formula": "CH3NO", "inchi": "InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)", "iupacName": "FORMAMIDE", "pubchem": "713", "smiles": "C(=O)N", "inchikey": "ZHNUHDYFZUAESO-UHFFFAOYSA-N", "seeAlso": "compound:713", "inScheme": "conceptscheme:chemische_stof", "notation": "formAd", "prefLabel": "formamide" }, { "id": "concept:ZHTROMYSDSTCCE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3075-84-1", "formula": "C16H18", "inchi": "InChI=1S/C16H18/c1-11-5-7-13(3)15(9-11)16-10-12(2)6-8-14(16)4/h5-10H,1-4H3", "iupacName": "2-(2,5-dimethylphenyl)-1,4-dimethylbenzene", "pubchem": "137818", "smiles": "CC1=CC(=C(C=C1)C)C2=C(C=CC(=C2)C)C", "inchikey": "ZHTROMYSDSTCCE-UHFFFAOYSA-N", "seeAlso": "compound:137818", "inScheme": "conceptscheme:chemische_stof", "notation": "2255T4C1y11b", "prefLabel": "2,2',5,5'-tetramethyl-1,1'-bifenyl" }, { "id": "concept:ZIBCESDMUREVIU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "8065-62-1", "formula": "C10H26O6P2S4", "inchi": "InChI=1S/2C5H13O3PS2/c1-7-9(6,8-2)11-5-4-10-3;1-6-9(10,7-2)8-4-5-11-3/h2*4-5H2,1-3H3", "iupacName": "dimethoxy-(2-methylsulfanylethoxy)-sulfanylidenephosphorane; 1-dimethoxyphosphorylsulfanyl-2-methylsulfanylethane", "pubchem": "115122", "smiles": "COP(=O)(OC)SCCSC.COP(=S)(OC)OCCSC", "inchikey": "ZIBCESDMUREVIU-UHFFFAOYSA-N", "seeAlso": "compound:115122", "inScheme": "conceptscheme:chemische_stof", "notation": "demfon", "prefLabel": "demefion" }, { "id": "concept:ZIBGPFATKBEMQZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "112-27-6", "118662-30-9", "121202-29-7", "676-18-6" ], "formula": "C6H14O4", "inchi": "InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2", "iupacName": "2-[2-(2-hydroxyethoxy)ethoxy]ethanol", "pubchem": "8172", "smiles": "C(COCCOCCO)O", "inchikey": "ZIBGPFATKBEMQZ-UHFFFAOYSA-N", "seeAlso": "compound:8172", "inScheme": "conceptscheme:chemische_stof", "notation": "TC2yegcl", "prefLabel": "triethyleenglycol" }, { "id": "concept:ZIEWAMOXCOLNSJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "27541-88-4", "formula": "C12H6Cl3NO3", "inchi": "InChI=1S/C12H6Cl3NO3/c13-7-8(16-12(19)11(14)15)10(18)6-4-2-1-3-5(6)9(7)17/h1-4,11H,(H,16,19)", "iupacName": "2,2-dichloro-N-(3-chloro-1,4-dioxonaphthalen-2-yl)acetamide", "pubchem": "94382", "smiles": "C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)NC(=O)C(Cl)Cl", "inchikey": "ZIEWAMOXCOLNSJ-UHFFFAOYSA-N", "seeAlso": "compound:94382", "inScheme": "conceptscheme:chemische_stof", "notation": "chinnmd", "prefLabel": "chinonamid" }, { "id": "concept:ZIMCZOLRXKPXLN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "29956-99-8", "formula": "C16H34S2", "inchi": "InChI=1S/C16H34S2/c1-13(2,3)11-15(7,8)17-18-16(9,10)12-14(4,5)6/h11-12H2,1-10H3", "iupacName": "2,2,4-trimethyl-4-(2,4,4-trimethylpentan-2-yldisulfanyl)pentane", "pubchem": "121601", "smiles": "CC(C)(C)CC(C)(C)SSC(C)(C)CC(C)(C)C", "inchikey": "ZIMCZOLRXKPXLN-UHFFFAOYSA-N", "seeAlso": "compound:121601", "inScheme": "conceptscheme:chemische_stof", "notation": "bis1133T4C1y", "prefLabel": "bis(1,1,3,3-tetramethylbutyl) disulfide" }, { "id": "concept:ZIUSSTSXXLLKKK-KOBPDPAPSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "458-37-7", "formula": "C21H20O6", "inchi": "InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3/b7-3+,8-4+,16-13-", "iupacName": "['5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one', '(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one']", "pubchem": "5281767", "smiles": "COC1=C(C=CC(=C1)C=CC(=CC(=O)C=CC2=CC(=C(C=C2)O)OC)O)O", "inchikey": "ZIUSSTSXXLLKKK-KOBPDPAPSA-N", "seeAlso": "compound:5281767", "inScheme": "conceptscheme:chemische_stof", "notation": "curcmn", "prefLabel": "curcumine" }, { "id": "concept:ZJIJAJXFLBMLCK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "355-42-0", "formula": "C6F14", "inchi": "InChI=1S/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20", "iupacName": "1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane", "pubchem": "9639", "smiles": "C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F", "inchikey": "ZJIJAJXFLBMLCK-UHFFFAOYSA-N", "seeAlso": "compound:9639", "altLabel": "perfluorhexaan", "definition": "Tetradecafluorhexaan is lineair hexaan waarin alle waterstofatomen zijn vervangen door fluorverbindingen. Het is een fluorkoolstof en een fluoralkaan. Het is afgeleid van een hydride van een hexaan.", "inScheme": "conceptscheme:chemische_stof", "notation": "C6F14", "note": "Tetradecafluorhexaan is lineair hexaan waarin alle waterstofatomen zijn vervangen door fluorverbindingen. Het is een fluorkoolstof en een fluoralkaan. Het is afgeleid van een hydride van een hexaan.", "prefLabel": "tetradecafluorhexaan" }, { "id": "concept:ZJMLMBICUVVJDX-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1420-06-0", "formula": "C23H23NO", "inchi": "InChI=1S/C23H23NO/c1-4-10-20(11-5-1)23(21-12-6-2-7-13-21,22-14-8-3-9-15-22)24-16-18-25-19-17-24/h1-15H,16-19H2", "iupacName": "4-[tri(phenyl)methyl]morpholine", "pubchem": "14993", "smiles": "C1COCCN1C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4", "inchikey": "ZJMLMBICUVVJDX-UHFFFAOYSA-N", "seeAlso": "compound:14993", "inScheme": "conceptscheme:chemische_stof", "notation": "Tfmf", "prefLabel": "trifenmorf" }, { "id": "concept:ZJMMPUVJZQBMEM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "88963-39-7", "formula": "C6H4Cl3N", "inchi": "InChI=1S/C6H4Cl3N/c7-3-1-2-4(8)6(10)5(3)9/h1-2H,10H2", "iupacName": "2,3,6-trichloroaniline", "pubchem": "184908", "smiles": "C1=CC(=C(C(=C1Cl)N)Cl)Cl", "inchikey": "ZJMMPUVJZQBMEM-UHFFFAOYSA-N", "seeAlso": "compound:184908", "inScheme": "conceptscheme:chemische_stof", "notation": "236TClAn", "prefLabel": "2,3,6-trichlooraniline" }, { "id": "concept:ZJMWRROPUADPEA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "135-98-8", "36383-15-0", "5787-28-0", "68411-44-9" ], "formula": "C10H14", "inchi": "InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3", "iupacName": "butan-2-ylbenzene", "pubchem": "8680", "smiles": "CCC(C)C1=CC=CC=C1", "inchikey": "ZJMWRROPUADPEA-UHFFFAOYSA-N", "seeAlso": "compound:8680", "altLabel": [ "butylbenzeen (vertakt en lineair)", "sec-butylbenzeen" ], "closeMatch": [ "wise:CAS_135-98-8", "concept:ZJMWRROPUADPEA-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_135-98-8", "concept:ZJMWRROPUADPEA-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_135-98-8", "concept:ZJMWRROPUADPEA-UHFFFAOYSA-N" ], "notation": [ "sC4yBen", "secC4yBen" ], "prefLabel": "secundair-butylbenzeen", "semanticRelation": [ "wise:CAS_135-98-8", "concept:ZJMWRROPUADPEA-UHFFFAOYSA-N" ] }, { "id": "concept:ZJMZZNVGNSWOOM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "11096-33-6", "26259-45-0", "38473-42-6" ], "formula": "C10H19N5O", "inchi": "InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15)", "iupacName": "N-butan-2-yl-N'-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine", "pubchem": "33443", "smiles": "CCC(C)NC1=NC(=NC(=N1)NCC)OC", "inchikey": "ZJMZZNVGNSWOOM-UHFFFAOYSA-N", "seeAlso": "compound:33443", "inScheme": "conceptscheme:chemische_stof", "notation": "secbmtn", "prefLabel": "secbumeton" }, { "id": "concept:ZKGSEEWIVLAUNH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "74338-24-2", "formula": "C12H6Cl4", "inchi": "InChI=1S/C12H6Cl4/c13-8-3-1-2-7(6-8)9-4-5-10(14)12(16)11(9)15/h1-6H", "iupacName": "1,2,3-trichloro-4-(3-chlorophenyl)benzene", "pubchem": "63102", "smiles": "C1=CC(=CC(=C1)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl", "inchikey": "ZKGSEEWIVLAUNH-UHFFFAOYSA-N", "seeAlso": "compound:63102", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB55", "prefLabel": "2,3,3',4-tetrachloorbifenyl" }, { "id": "concept:ZKGVLNVASIPVAU-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "31656-92-5", "formula": "C7H7N3", "inchi": "InChI=1S/C7H7N3/c1-6-4-2-3-5-7(6)9-10-8/h2-5H,1H3", "iupacName": "1-azido-2-methylbenzene", "pubchem": "141652", "smiles": "CC1=CC=CC=C1N=[N+]=[N-]", "inchikey": "ZKGVLNVASIPVAU-UHFFFAOYSA-N", "seeAlso": "compound:141652", "inScheme": "conceptscheme:chemische_stof", "notation": "1azd2C1yben", "prefLabel": "1-azido-2-methylbenzeen" }, { "id": "concept:ZKHOYAKAFALNQD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "55682-92-3", "formula": "C29H58O2", "inchi": "InChI=1S/C29H58O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(30)31-2/h3-28H2,1-2H3", "iupacName": "METHYL OCTACOSANOATE", "pubchem": "41518", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC", "inchikey": "ZKHOYAKAFALNQD-UHFFFAOYSA-N", "seeAlso": "compound:41518", "inScheme": "conceptscheme:chemische_stof", "notation": "C1yC28aoat", "prefLabel": "methyloctacosanoaat" }, { "id": "concept:ZKHQWZAMYRWXGA-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "56-65-5", "formula": "C10H16N5O13P3", "inchi": "InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)", "iupacName": "[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate", "pubchem": "238", "smiles": "C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N", "inchikey": "ZKHQWZAMYRWXGA-UHFFFAOYSA-N", "seeAlso": "compound:238", "inScheme": "conceptscheme:chemische_stof", "notation": "ATP", "prefLabel": "adenosine-trifosfaat" }, { "id": "concept:ZKLPARSLTMPFCP-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "83881-51-0", "formula": "C21H25ClN2O3", "inchi": "InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)", "iupacName": "2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid", "pubchem": "2678", "smiles": "C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl", "inchikey": "ZKLPARSLTMPFCP-UHFFFAOYSA-N", "seeAlso": "compound:2678", "inScheme": "conceptscheme:chemische_stof", "notation": "cetrzne", "prefLabel": "cetirizine" }, { "id": "concept:ZKRSTHSWOFIHMZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "28680-44-6", "formula": "C7H2Cl6", "inchi": "InChI=1S/C7H2Cl6/c8-2-3(9)7(13)1-6(2,12)4(10)5(7)11/h1H2", "iupacName": "1,2,3,4,5,6-hexachlorobicyclo[2.2.1]hepta-2,5-diene", "pubchem": "3036943", "smiles": "C1C2(C(=C(C1(C(=C2Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "ZKRSTHSWOFIHMZ-UHFFFAOYSA-N", "seeAlso": "compound:3036943", "inScheme": "conceptscheme:chemische_stof", "notation": "HxClbcc22125", "prefLabel": "hexachloor-biclyclo(2,2,1)-2,5-heptadieen" }, { "id": "concept:ZKXDGKXYMTYWTB-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "59-89-2", "67587-56-8" ], "formula": "C4H8N2O2", "inchi": "InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2", "iupacName": "4-Nitrosomorpholine", "pubchem": "6046", "smiles": "C1COCCN1N=O", "inchikey": "ZKXDGKXYMTYWTB-UHFFFAOYSA-N", "seeAlso": "compound:6046", "altLabel": "N-nitrosomorfoline", "inScheme": "conceptscheme:chemische_stof", "notation": "NNO2smflne", "prefLabel": "n-nitrosomorfoline" }, { "id": "concept:ZLBGSRMUSVULIE-SJRQICMCSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "51596-10-2", "formula": "C31H44O7", "inchi": "InChI=1S/C31H44O7/c1-18-7-6-8-23-17-35-28-27(32)21(4)14-26(31(23,28)34)29(33)36-25-15-24(10-9-19(2)13-18)38-30(16-25)12-11-20(3)22(5)37-30/h6-9,14,18,20,22,24-28,32,34H,10-13,15-17H2,1-5H3/b7-6+,19-9+,23-8+/t18-,20-,22?,24?,25-,26-,27+,28+,30-,31+/m0/s1", "iupacName": "(1R,4S,5'S,6R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one", "pubchem": "6436638", "smiles": "CC1CCC2(CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)C)OC1C", "inchikey": "ZLBGSRMUSVULIE-SJRQICMCSA-N", "seeAlso": "compound:6436638", "altLabel": "milbemycin a3", "inScheme": "conceptscheme:chemische_stof", "notation": "milbmcA3", "prefLabel": "milbemycin A3" }, { "id": "concept:ZLCSFXXPPANWQY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "620-14-4", "formula": "C9H12", "inchi": "InChI=1S/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3", "iupacName": "1-Ethyl-3-methylbenzene", "pubchem": "12100", "smiles": "CCC1=CC=CC(=C1)C", "inchikey": "ZLCSFXXPPANWQY-UHFFFAOYSA-N", "seeAlso": "compound:12100", "inScheme": "conceptscheme:chemische_stof", "notation": "3C2yTol", "prefLabel": "3-ethyltolueen" }, { "id": "concept:ZLCUIOWQYBYEBG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "82-28-0", "formula": "C15H11NO2", "inchi": "InChI=1S/C15H11NO2/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,16H2,1H3", "iupacName": "1-amino-2-methylanthracene-9,10-dione", "pubchem": "6702", "smiles": "CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)N", "inchikey": "ZLCUIOWQYBYEBG-UHFFFAOYSA-N", "seeAlso": "compound:6702", "inScheme": "conceptscheme:chemische_stof", "notation": "1Ao2C1yatqnn", "prefLabel": "1-amino-2-methylanthraquinon" }, { "id": "concept:ZLIBICFPKPWGIZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "53112-28-0", "formula": "C12H13N3", "inchi": "InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)", "iupacName": "4,6-dimethyl-N-phenylpyrimidin-2-amine", "pubchem": "91650", "smiles": "CC1=CC(=NC(=N1)NC2=CC=CC=C2)C", "inchikey": "ZLIBICFPKPWGIZ-UHFFFAOYSA-N", "seeAlso": "compound:91650", "closeMatch": [ "wise:CAS_53112-28-0", "concept:ZLIBICFPKPWGIZ-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_53112-28-0", "concept:ZLIBICFPKPWGIZ-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_53112-28-0", "concept:ZLIBICFPKPWGIZ-UHFFFAOYSA-N" ], "notation": "pyrmtnl", "prefLabel": "pyrimethanil", "semanticRelation": [ "wise:CAS_53112-28-0", "concept:ZLIBICFPKPWGIZ-UHFFFAOYSA-N" ] }, { "id": "concept:ZLMJMSJWJFRBEC-OUBTZVSYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "13966-00-2", "formula": "K", "inchi": "InChI=1S/K/i1+1", "iupacName": "potassium-40", "pubchem": "6328542", "smiles": "[K]", "inchikey": "ZLMJMSJWJFRBEC-OUBTZVSYSA-N", "seeAlso": "compound:6328542", "inScheme": "conceptscheme:chemische_stof", "notation": "K40", "prefLabel": "kalium 40" }, { "id": "concept:ZLMJMSJWJFRBEC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "7440-09-07", "formula": "K", "inchi": "InChI=1S/K", "iupacName": "potassium", "pubchem": "5462222", "smiles": "[K]", "inchikey": "ZLMJMSJWJFRBEC-UHFFFAOYSA-N", "seeAlso": "compound:5462222", "closeMatch": [ "wise:CAS_7440-09-7", "concept:NPYPAHLBTDXSSS-UHFFFAOYSA-N", "concept:ZLMJMSJWJFRBEC-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_7440-09-7", "concept:NPYPAHLBTDXSSS-UHFFFAOYSA-N", "concept:ZLMJMSJWJFRBEC-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_7440-09-7", "concept:NPYPAHLBTDXSSS-UHFFFAOYSA-N", "concept:ZLMJMSJWJFRBEC-UHFFFAOYSA-N" ], "notation": "K", "prefLabel": "kalium", "semanticRelation": [ "wise:CAS_7440-09-7", "concept:NPYPAHLBTDXSSS-UHFFFAOYSA-N", "concept:ZLMJMSJWJFRBEC-UHFFFAOYSA-N" ] }, { "id": "concept:ZLSWBLPERHFHIS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "32795-97-4", "7361-37-7", "93-72-1" ], "formula": "C9H7Cl3O3", "inchi": "InChI=1S/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14)", "iupacName": "2-(2,4,5-trichlorophenoxy)propanoic acid", "pubchem": "7158", "smiles": "CC(C(=O)O)OC1=CC(=C(C=C1Cl)Cl)Cl", "inchikey": "ZLSWBLPERHFHIS-UHFFFAOYSA-N", "seeAlso": "compound:7158", "altLabel": "2,4,5-trichloorfenoxypropionzuur", "closeMatch": [ "wise:CAS_93-72-1", "concept:ZLSWBLPERHFHIS-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_93-72-1", "concept:ZLSWBLPERHFHIS-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_93-72-1", "concept:ZLSWBLPERHFHIS-UHFFFAOYSA-N" ], "notation": "245TP", "prefLabel": "fenoprop", "semanticRelation": [ "wise:CAS_93-72-1", "concept:ZLSWBLPERHFHIS-UHFFFAOYSA-N" ] }, { "id": "concept:ZMANZCXQSJIPKH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "121-44-8", "144514-14-7", "168277-99-4", "172227-74-6" ], "formula": "C6H15N", "inchi": "InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3", "iupacName": "N,N-Diethylethanamine", "pubchem": "8471", "smiles": "CCN(CC)CC", "inchikey": "ZMANZCXQSJIPKH-UHFFFAOYSA-N", "seeAlso": "compound:8471", "inScheme": "conceptscheme:chemische_stof", "notation": "TC2yAe", "prefLabel": "triethylamine" }, { "id": "concept:ZMHZSHHZIKJFIR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "15231-57-9", "formula": "C8H17Sn", "inchi": "InChI=1S/C8H17.Sn/c1-3-5-7-8-6-4-2;/h1,3-8H2,2H3;", "iupacName": "Octyl tin", "pubchem": "5484215", "smiles": "CCCCCCCC[Sn]", "inchikey": "ZMHZSHHZIKJFIR-UHFFFAOYSA-N", "seeAlso": "compound:5484215", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "monooctyltin" }, { "id": "concept:ZMQAAUBTXCXRIC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1406-55-9", "8022-92-2", "94-59-7" ], "formula": "C10H10O2", "inchi": "InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2", "iupacName": "5-prop-2-enyl-1,3-benzodioxole", "pubchem": "5144", "smiles": "C=CCC1=CC2=C(C=C1)OCO2", "inchikey": "ZMQAAUBTXCXRIC-UHFFFAOYSA-N", "seeAlso": "compound:5144", "inScheme": "conceptscheme:chemische_stof", "notation": "safl", "prefLabel": "safrol" }, { "id": "concept:ZMRUPTIKESYGQW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "318-98-9", "formula": "C16H22ClNO2", "inchi": "InChI=1S/C16H21NO2.ClH/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;/h3-9,12,14,17-18H,10-11H2,1-2H3;1H", "iupacName": "1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol hydrochloride", "pubchem": "62882", "smiles": "CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O.Cl", "inchikey": "ZMRUPTIKESYGQW-UHFFFAOYSA-N", "seeAlso": "compound:62882", "altLabel": "propanolol, waterstofchloride", "inScheme": "conceptscheme:chemische_stof", "notation": "propnllHCL", "prefLabel": "propranolol-hydrochloride" }, { "id": "concept:ZMWGIGHRZQTQRE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "1929-73-3", "formula": "C14H18Cl2O4", "inchi": "InChI=1S/C14H18Cl2O4/c1-2-3-6-18-7-8-19-14(17)10-20-13-5-4-11(15)9-12(13)16/h4-5,9H,2-3,6-8,10H2,1H3", "iupacName": "2-butoxyethyl 2-(2,4-dichlorophenoxy)acetate", "pubchem": "16002", "smiles": "CCCCOCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl", "inchikey": "ZMWGIGHRZQTQRE-UHFFFAOYSA-N", "seeAlso": "compound:16002", "altLabel": "2,4-D butoxyethylester", "inScheme": "conceptscheme:chemische_stof", "notation": "24DC4oxC2yEs", "prefLabel": "2,4-d butoxyethylester" }, { "id": "concept:ZMXDDKWLCZADIW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "114057-15-7", "15175-63-0", "15175-77-6", "33513-42-7", "68-12-2" ], "formula": "C3H7NO", "inchi": "InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3", "iupacName": "N,N-Dimethylformamide", "pubchem": "6228", "smiles": "CN(C)C=O", "inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2 N, N-dimethylformamide", "seeAlso": "compound:6228", "inScheme": "conceptscheme:chemische_stof", "notation": "DC1yfAd", "prefLabel": "dimethylformamide" }, { "id": "concept:ZMXIYERNXPIYFR-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1127-76-0", "27138-19-8" ], "formula": "C12H12", "inchi": "InChI=1S/C12H12/c1-2-10-7-5-8-11-6-3-4-9-12(10)11/h3-9H,2H2,1H3", "iupacName": "1-Ethylnaphthalene", "pubchem": "14315", "smiles": "CCC1=CC=CC2=CC=CC=C21", "inchikey": "ZMXIYERNXPIYFR-UHFFFAOYSA-N", "seeAlso": "compound:14315", "inScheme": "conceptscheme:chemische_stof", "notation": "1C2yNaf", "prefLabel": "1-ethylnaftaleen" }, { "id": "concept:ZMYFCFLJBGAQRS-DLBZAZTESA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "133855-98-8", "formula": "C17H13ClFN3O", "inchi": "InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17+/m0/s1", "iupacName": "1-[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole", "pubchem": "11067463", "smiles": "C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl", "inchikey": "ZMYFCFLJBGAQRS-DLBZAZTESA-N", "seeAlso": "compound:11067463", "altLabel": "epoxiconazool", "closeMatch": [ "wise:CAS_133855-98-8", "concept:ZMYFCFLJBGAQRS-DLBZAZTESA-N" ], "exactMatch": [ "wise:CAS_133855-98-8", "concept:ZMYFCFLJBGAQRS-DLBZAZTESA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_133855-98-8", "concept:ZMYFCFLJBGAQRS-DLBZAZTESA-N" ], "notation": "epxcnzl", "prefLabel": "epoxiconazole", "semanticRelation": [ "wise:CAS_133855-98-8", "concept:ZMYFCFLJBGAQRS-DLBZAZTESA-N" ] }, { "id": "concept:ZMZDMBWJUHKJPS-UHFFFAOYSA-M", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1111-68-8", "302-04-5", "37223-05-5", "60168-45-8", "60773-55-9", "62476-95-3", "69924-38-5", "70874-95-2", "71048-69-6", "81210-01-7" 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"prefLabel": "glibenclamide" }, { "id": "concept:ZNOLGFHPUIJIMJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "122-14-5", "12764-87-3", "54182-70-6", "94650-98-3" ], "formula": "C9H12NO5PS", "inchi": "InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3", "iupacName": "dimethoxy-(3-methyl-4-nitrophenoxy)-sulfanylidenephosphorane", "pubchem": "31200", "smiles": "CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-]", "inchikey": "ZNOLGFHPUIJIMJ-UHFFFAOYSA-N", "seeAlso": "compound:31200", "closeMatch": [ "wise:CAS_122-14-5", "concept:ZNOLGFHPUIJIMJ-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_122-14-5", "concept:ZNOLGFHPUIJIMJ-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_122-14-5", "concept:ZNOLGFHPUIJIMJ-UHFFFAOYSA-N" ], "notation": "feNO2ton", "prefLabel": "fenitrothion", "semanticRelation": [ "wise:CAS_122-14-5", "concept:ZNOLGFHPUIJIMJ-UHFFFAOYSA-N" ] }, { "id": "concept:ZNPSUQQXTRRSBM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "14938-35-3", "65916-15-6" ], "formula": "C11H16O", "inchi": "InChI=1S/C11H16O/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9,12H,2-5H2,1H3", "iupacName": "4-PENTYLPHENOL", "pubchem": "26975", "smiles": "CCCCCC1=CC=C(C=C1)O", "inchikey": "ZNPSUQQXTRRSBM-UHFFFAOYSA-N", "seeAlso": "compound:26975", "altLabel": "4-n-pentylfenol", "inScheme": "conceptscheme:chemische_stof", "notation": "4C5yFt", "prefLabel": "4-pentylfenol" }, { "id": "concept:ZNQOETZUGRUONW-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "54446-78-5", "formula": "C8H18O3", "inchi": "InChI=1S/C8H18O3/c1-3-4-5-10-6-7-11-8(2)9/h8-9H,3-7H2,1-2H3", "iupacName": "1-(2-BUTOXYETHOXY)ETHANOL", "pubchem": "41088", "smiles": "CCCCOCCOC(C)O", "inchikey": "ZNQOETZUGRUONW-UHFFFAOYSA-N", "seeAlso": "compound:41088", "inScheme": 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"pubchem": "8981", "smiles": "CC1=CC(NC2=CC=CC=C12)(C)C", "inchikey": "ZNRLMGFXSPUZNR-UHFFFAOYSA-N", "seeAlso": "compound:8981", "inScheme": "conceptscheme:chemische_stof", "notation": "12DH224TC1yq", "prefLabel": "1,2-dihydro-2,2,4-trimethylquinoline" }, { "id": "concept:ZNRZGJAHNMGWQN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "6552-12-1", "formula": "C10H15O4PS", "inchi": "InChI=1S/C10H15O4PS/c1-8-7-9(5-6-10(8)16-4)14-15(11,12-2)13-3/h5-7H,1-4H3", "iupacName": "dimethyl (3-methyl-4-methylsulfanylphenyl) phosphate", "pubchem": "23046", "smiles": "CC1=C(C=CC(=C1)OP(=O)(OC)OC)SC", "inchikey": "ZNRZGJAHNMGWQN-UHFFFAOYSA-N", "seeAlso": "compound:23046", "inScheme": "conceptscheme:chemische_stof", "notation": "fentoOon", "prefLabel": "fenthion-oxon" }, { "id": "concept:ZNSMNVMLTJELDZ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "111-44-4", 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"dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "2765-29-9", "4904-61-4" ], "formula": "C12H18", "inchi": "InChI=1S/C12H18/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-2,7-10H,3-6,11-12H2/b2-1-,9-7-,10-8+", "iupacName": "(1Z,5E,9Z)-cyclododeca-1,5,9-triene", "pubchem": "5357179", "smiles": "C1CC=CCCC=CCCC=C1", "inchikey": "ZOLLIQAKMYWTBR-UDIJVJLMSA-N", "seeAlso": "compound:5357179", "inScheme": "conceptscheme:chemische_stof", "notation": "159ccddcten", "prefLabel": "1,5,9-cyclododecatrieen" }, { "id": "concept:ZOMSMJKLGFBRBS-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "12705-05-4", "21723-40-0", "25057-89-0", "58856-82-9" ], "formula": "C10H12N2O3S", "inchi": "InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3", "iupacName": "2,2-dioxo-3-propan-2-yl-1H-benzo[d][1,2,6]thiadiazin-4-one", "pubchem": "2328", "smiles": "CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O", "inchikey": 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Solvent Yellow 14" }, { "id": "concept:ZOTBXTZVPHCKPN-HTXNQAPBSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "143390-89-0", "formula": "C18H19NO4", "inchi": "InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+", "iupacName": "methyl (2E)-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetate", "pubchem": "6112114", "smiles": "CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC", "inchikey": "ZOTBXTZVPHCKPN-HTXNQAPBSA-N", "seeAlso": "compound:6112114", "inScheme": "conceptscheme:chemische_stof", "notation": "kresOxmC1y", "prefLabel": "kresoxim-methyl" }, { "id": "concept:ZOWMRHVAQGTFTG-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "10118-32-8", "formula": "C62H85N11O16", "inchi": 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"spiramycine II", "inScheme": "conceptscheme:chemische_stof", "notation": "spirmcII", "prefLabel": "spiramycine ii" }, { "id": "concept:ZPEIMTDSQAKGNT-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "34468-21-8", "50-53-3" ], "formula": "C17H19ClN2S", "inchi": "InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3", "iupacName": "3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine", "pubchem": "2726", "smiles": "CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl", "inchikey": "ZPEIMTDSQAKGNT-UHFFFAOYSA-N", "seeAlso": "compound:2726", "inScheme": "conceptscheme:chemische_stof", "notation": "Clpmzne", "prefLabel": "chloorpromazine" }, { "id": "concept:ZPIFKCVYZBVZIV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "460-35-5", "673-93-8" ], "formula": "C3H4ClF3", "inchi": 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"InChI=1S/C8H10O5.2K/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12;;/h3-6H,1-2H2,(H,9,10)(H,11,12);;/q;2*+1/p-2", "iupacName": "dipotassium 7-oxabicyclo[2.2.1]heptane-5,6-dicarboxylate", "pubchem": "62431", "smiles": "C1CC2C(C(C1O2)C(=O)[O-])C(=O)[O-].[K+].[K+]", "inchikey": "ZPZKADHMBHMAES-UHFFFAOYSA-L", "seeAlso": "compound:62431", "inScheme": "conceptscheme:chemische_stof", "notation": "DKedtl", "prefLabel": "dikalium endothall" }, { "id": "concept:ZQDWXGKKHFNSQK-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "68-88-2", "formula": "C21H27ClN2O2", "inchi": "InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2", "iupacName": "2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol", "pubchem": "3658", "smiles": "C1CN(CCN1CCOCCO)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl", "inchikey": "ZQDWXGKKHFNSQK-UHFFFAOYSA-N", "seeAlso": "compound:3658", "inScheme": "conceptscheme:chemische_stof", "notation": "Hoxzne", "prefLabel": "hydroxyzine" }, { "id": "concept:ZQEIXNIJLIKNTD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "102256-63-3", "57837-19-1" ], "formula": "C15H21NO4", "inchi": "InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3", "iupacName": "methyl 2-[(2,6-dimethylphenyl)-(2-methoxyacetyl)amino]propanoate", "pubchem": "42586", "smiles": "CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC", "inchikey": "ZQEIXNIJLIKNTD-UHFFFAOYSA-N", "seeAlso": "compound:42586", "closeMatch": [ "wise:CAS_57837-19-1", "concept:ZQEIXNIJLIKNTD-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_57837-19-1", "concept:ZQEIXNIJLIKNTD-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_57837-19-1", "concept:ZQEIXNIJLIKNTD-UHFFFAOYSA-N" ], "notation": "mlxl", "prefLabel": "metalaxyl", "semanticRelation": [ "wise:CAS_57837-19-1", "concept:ZQEIXNIJLIKNTD-UHFFFAOYSA-N" ] }, { "id": "concept:ZQPPMHVWECSIRJ-MDZDMXLPSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "112-79-8", "112-80-1", "1120-45-2", "2027-47-6" ], "formula": "C18H34O2", "inchi": "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+", "iupacName": "['(E)-octadec-9-enoic acid', 'octadec-9-enoic acid']", "pubchem": "637517", "smiles": "CCCCCCCCC=CCCCCCCCC(=O)O", "inchikey": "ZQPPMHVWECSIRJ-MDZDMXLPSA-N", "seeAlso": "compound:637517", "altLabel": "trans-9-octadeceenzuur", "inScheme": "conceptscheme:chemische_stof", "notation": [ "olinzr", "t9C18ezr" ], "prefLabel": "oleinezuur" }, { "id": "concept:ZQSIJRDFPHDXIC-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "486-66-8", "formula": "C15H10O4", "inchi": 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"wise:CAS_87-60-5", "concept:ZUVPLKVDZNDZCM-UHFFFAOYSA-N" ], "notation": "3Cl2C1yAn", "prefLabel": "3-chloor-2-methylaniline", "semanticRelation": [ "wise:CAS_87-60-5", "concept:ZUVPLKVDZNDZCM-UHFFFAOYSA-N" ] }, { "id": "concept:ZUXABONWMNSFBN-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "5786-21-0", "formula": "C18H19ClN4", "inchi": "InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,21H,8-11H2,1H3", "iupacName": "3-chloro-6-(4-methylpiperazin-1-yl)-5H-benzo[c][1,5]benzodiazepine", "pubchem": "2818", "smiles": "CN1CCN(CC1)C2=C3C=CC=CC3=NC4=C(N2)C=C(C=C4)Cl", "inchikey": "ZUXABONWMNSFBN-UHFFFAOYSA-N", "seeAlso": "compound:2818", "inScheme": "conceptscheme:chemische_stof", "notation": "clozpne", "prefLabel": "clozapine" }, { "id": "concept:ZVFDTKUVRCTHQE-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "105009-98-1", "119394-45-5", "1341-39-5", "148384-02-5", "26761-40-0", "68515-49-1", "89-16-7" ], "formula": "C28H46O4", "inchi": "InChI=1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3", "iupacName": "bis(8-methylnonyl) benzene-1,2-dicarboxylate", "pubchem": "33599", "smiles": "CC(C)CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC(C)C", "inchikey": "ZVFDTKUVRCTHQE-UHFFFAOYSA-N", "seeAlso": "compound:33599", "altLabel": [ "C10-rijk di-C9-11-vertakt alkylftalaat", "diisodecylftalaat" ], "inScheme": "conceptscheme:chemische_stof", "notation": [ "C10D911akFt", "DiC10yFt" ], "prefLabel": "di-isodecylftalaat (mix van isomeren)" }, { "id": "concept:ZVQXQPNJHRNGID-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "3333-52-6", "formula": "C8H12N2", "inchi": "InChI=1S/C8H12N2/c1-7(2,5-9)8(3,4)6-10/h1-4H3", "iupacName": "2,2,3,3-Tetramethylbutanedinitrile", "pubchem": "18745", "smiles": "CC(C)(C#N)C(C)(C)C#N", "inchikey": "ZVQXQPNJHRNGID-UHFFFAOYSA-N", "seeAlso": "compound:18745", "inScheme": "conceptscheme:chemische_stof", "notation": "T4C1yC4aDntl", "prefLabel": "tetramethylbutaandinitril" }, { "id": "concept:ZVZQKNVMDKSGGF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "867-27-6", "formula": "C6H15O3PS2", "inchi": "InChI=1S/C6H15O3PS2/c1-4-12-6-5-9-10(11,7-2)8-3/h4-6H2,1-3H3", "iupacName": "2-ethylsulfanylethoxy-dimethoxy-sulfanylidenephosphorane", "pubchem": "13346", "smiles": "CCSCCOP(=S)(OC)OC", "inchikey": "ZVZQKNVMDKSGGF-UHFFFAOYSA-N", "seeAlso": "compound:13346", "inScheme": "conceptscheme:chemische_stof", "prefLabel": "demeton-o-methyl" }, { "id": "concept:ZWEHNKRNPOVVGH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "135311-02-3", "78-93-3" ], "formula": "C4H8O", "inchi": "InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3", "iupacName": "butan-2-one", "pubchem": "6569", "smiles": "CCC(=O)C", "inchikey": "ZWEHNKRNPOVVGH-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2 'butanon'", "seeAlso": "compound:6569", "altLabel": "2-butanon (MEK)", "inScheme": "conceptscheme:chemische_stof", "notation": "2C4on", "prefLabel": "2-butanon" }, { "id": "concept:ZWPVHELAQPIZHO-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "110866-20-1", "41464-40-8" ], "formula": "C12H6Cl4", "inchi": "InChI=1S/C12H6Cl4/c13-7-2-4-11(15)10(5-7)9-3-1-8(14)6-12(9)16/h1-6H", "iupacName": "2,4-dichloro-1-(2,5-dichlorophenyl)benzene", "pubchem": "38876", "smiles": "C1=CC(=C(C=C1Cl)Cl)C2=C(C=CC(=C2)Cl)Cl", "inchikey": "ZWPVHELAQPIZHO-UHFFFAOYSA-N", "seeAlso": "compound:38876", "altLabel": "2,2',4,5'-tetrachloorbifenyl (pcb49)", "inScheme": "conceptscheme:chemische_stof", "notation": "PCB49", "prefLabel": "2,2',4,5'-tetrachloorbifenyl" }, { "id": "concept:ZWRUINPWMLAQRD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "143-08-8", "28473-21-4" ], "formula": "C9H20O", "inchi": "InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3", "iupacName": "Nonan-1-ol", "pubchem": "8914", "smiles": "CCCCCCCCCO", "inchikey": "ZWRUINPWMLAQRD-UHFFFAOYSA-N", "seeAlso": "compound:8914", "inScheme": "conceptscheme:chemische_stof", "notation": "1C9ol", "prefLabel": "1-nonanol" }, { "id": "concept:ZXCYIJGIGSDJQQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "616-23-9", "82890-22-0" ], "formula": "C3H6Cl2O", "inchi": "InChI=1S/C3H6Cl2O/c4-1-3(5)2-6/h3,6H,1-2H2", "iupacName": "2,3-Dichloropropan-1-ol", "pubchem": "12018", "smiles": "C(C(CCl)Cl)O", "inchikey": "ZXCYIJGIGSDJQQ-UHFFFAOYSA-N", "seeAlso": "compound:12018", "inScheme": "conceptscheme:chemische_stof", "notation": "23DClC3ol", "prefLabel": "2,3-dichloorpropanol" }, { "id": "concept:ZXEKIIBDNHEJCQ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "68989-27-5", "78-83-1" ], "formula": "C4H10O", "inchi": "InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3", "iupacName": "2-Methylpropan-1-ol", "pubchem": "6560", "smiles": "CC(C)CO", "inchikey": "ZXEKIIBDNHEJCQ-UHFFFAOYSA-N", "comment": "VLAR II bijl. 4.4.2 'alkylalcohol'", "seeAlso": "compound:6560", "altLabel": "2-methylpropanol (iso-butanol)", "inScheme": "conceptscheme:chemische_stof", "notation": "2C1yC3ol", "prefLabel": "isobutanol" }, { "id": "concept:ZXFXBSWRVIQKOD-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "1024-57-3", "24699-42-1", "24717-72-4", "28044-82-8", "4067-30-5", "66240-71-9" ], "formula": "C10H5Cl7O", "inchi": "InChI=1S/C10H5Cl7O/c11-3-1-2(4-5(3)18-4)9(15)7(13)6(12)8(1,14)10(9,16)17/h1-5H", "iupacName": "1,6,8,9,10,11,11-heptachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene", "pubchem": "13930", "smiles": "C12C(C(C3C1O3)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl", "inchikey": "ZXFXBSWRVIQKOD-UHFFFAOYSA-N", "seeAlso": "compound:13930", "altLabel": [ "cis-heptachloorepoxide", "cis-heptachloorepoxyde" ], "closeMatch": [ "wise:CAS_1024-57-3", "concept:ZXFXBSWRVIQKOD-UHFFFAOYSA-N" ], "exactMatch": [ "wise:CAS_1024-57-3", "concept:ZXFXBSWRVIQKOD-UHFFFAOYSA-N" ], "inScheme": "conceptscheme:chemische_stof", "mappingRelation": [ "wise:CAS_1024-57-3", "concept:ZXFXBSWRVIQKOD-UHFFFAOYSA-N" ], "notation": "cHpClepO", "prefLabel": "beta-heptachloorepoxide", "semanticRelation": [ "wise:CAS_1024-57-3", "concept:ZXFXBSWRVIQKOD-UHFFFAOYSA-N" ] }, { "id": "concept:ZXNWYMNKYXUZGM-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "33973-59-0", "826-36-8" ], "formula": "C9H18ClNO", "inchi": "InChI=1S/C9H17NO.ClH/c1-8(2)5-7(11)6-9(3,4)10-8;/h10H,5-6H2,1-4H3;1H", "iupacName": "2,2,6,6-Tetramethylpiperidin-4-one hydrochloride", "pubchem": "94452", "smiles": "CC1(CC(=O)CC(N1)(C)C)C.Cl", "inchikey": "ZXNWYMNKYXUZGM-UHFFFAOYSA-N", "seeAlso": "compound:94452", "inScheme": "conceptscheme:chemische_stof", "notation": "TactnAe", "prefLabel": "triacetonamine" }, { "id": "concept:ZXQYGBMAQZUVMI-QQDHXZELSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "91465-08-6", "formula": "C23H19ClF3NO3", "inchi": "InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-/t17-,18?,20-/m0/s1", "iupacName": "[cyano-[3-(phenoxy)phenyl]methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate", "pubchem": "6435500", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(C(F)(F)F)Cl)C", "inchikey": "ZXQYGBMAQZUVMI-QQDHXZELSA-N", "seeAlso": "compound:6435500", "inScheme": "conceptscheme:chemische_stof", "notation": "lcyhltn", "prefLabel": "lambda-cyhalothrin" }, { "id": "concept:ZXQYGBMAQZUVMI-UNOMPAQXSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "68085-85-8", "formula": "C23H19ClF3NO3", "inchi": "InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-", "iupacName": "['[cyano-[3-(phenoxy)phenyl]methyl] 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate', '[cyano-[3-(phenoxy)phenyl]methyl] 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate']", "pubchem": "5281873", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(C(F)(F)F)Cl)C", "inchikey": "ZXQYGBMAQZUVMI-UNOMPAQXSA-N", "seeAlso": 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"wise:CAS_534-52-1", "concept:ZXVONLUNISGICL-UHFFFAOYSA-N" ] }, { "id": "concept:ZYGHJZDHTFUPRJ-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "91-64-5", "formula": "C9H6O2", "inchi": "InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H", "iupacName": "chromen-2-one", "pubchem": "323", "smiles": "C1=CC=C2C(=C1)C=CC(=O)O2", "inchikey": "ZYGHJZDHTFUPRJ-UHFFFAOYSA-N", "seeAlso": "compound:323", "inScheme": "conceptscheme:chemische_stof", "notation": "coumrn", "prefLabel": "coumarin" }, { "id": "concept:ZYHJQFMTTFCBKH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "2719-62-2", "formula": "C18H30", "inchi": "InChI=1S/C18H30/c1-3-5-7-10-14-17(13-9-6-4-2)18-15-11-8-12-16-18/h8,11-12,15-17H,3-7,9-10,13-14H2,1-2H3", "iupacName": "dodecan-6-ylbenzene", "pubchem": "17629", "smiles": "CCCCCCC(CCCCC)C1=CC=CC=C1", "inchikey": "ZYHJQFMTTFCBKH-UHFFFAOYSA-N", 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"InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3", "iupacName": "Octacosane", "pubchem": "12408", "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCC", "inchikey": "ZYURHZPYMFLWSH-UHFFFAOYSA-N", "seeAlso": "compound:12408", "inScheme": "conceptscheme:chemische_stof", "notation": "C28a", "prefLabel": "octacosaan" }, { "id": "concept:ZYZCGGRZINLQBL-GWRQVWKTSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "101043-37-2", "formula": "C49H74N10O12", "inchi": "InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1", "iupacName": "(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid", "pubchem": "445434", "smiles": "CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C", "inchikey": "ZYZCGGRZINLQBL-GWRQVWKTSA-N", "seeAlso": "compound:445434", "altLabel": "microcystine-LR", "inScheme": "conceptscheme:chemische_stof", "notation": "MC-LR", "prefLabel": "microcystine-lr" }, { "id": "concept:ZZMVLMVFYMGSMY-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": [ "50809-58-0", "76600-84-5", "793-24-8" ], "formula": "C18H24N2", "inchi": "InChI=1S/C18H24N2/c1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16/h4-12,14-15,19-20H,13H2,1-3H3", "iupacName": "N-(4-methylpentan-2-yl)-N'-phenylbenzene-1,4-diamine", "pubchem": "13101", "smiles": "CC(C)CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2", "inchikey": "ZZMVLMVFYMGSMY-UHFFFAOYSA-N", "seeAlso": "compound:13101", "inScheme": "conceptscheme:chemische_stof", "notation": "4DC1yC4yAoDF", "prefLabel": "4-(dimethylbutylamino)-difenylamine" }, { "id": "concept:ZZORFUFYDOWNEF-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "122-11-2", "formula": "C12H14N4O4S", "inchi": "InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)", "iupacName": "4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide", "pubchem": "5323", "smiles": "COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC", "inchikey": "ZZORFUFYDOWNEF-UHFFFAOYSA-N", "seeAlso": "compound:5323", "inScheme": "conceptscheme:chemische_stof", "notation": "sulfdmtoxne", "prefLabel": "sulfadimethoxine" }, { "id": "concept:ZZUFCTLCJUWOSV-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "54-31-9", "formula": "C12H11ClN2O5S", "inchi": "InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)", "iupacName": "4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid", "pubchem": "3440", "smiles": "C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl", "inchikey": "ZZUFCTLCJUWOSV-UHFFFAOYSA-N", "seeAlso": "compound:3440", "inScheme": "conceptscheme:chemische_stof", "notation": "fursmde", "prefLabel": "furosemide" }, { "id": "concept:ZZVUWRFHKOJYTH-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "58-73-1", "formula": "C17H21NO", "inchi": "InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3", "iupacName": "2-[di(phenyl)methoxy]-N,N-dimethylethanamine", "pubchem": "3100", "smiles": "CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2", "inchikey": "ZZVUWRFHKOJYTH-UHFFFAOYSA-N", "seeAlso": "compound:3100", "inScheme": "conceptscheme:chemische_stof", "notation": "Dfhdmne", "prefLabel": "difenhydramine" }, { "id": "concept:ZZYSLNWGKKDOML-UHFFFAOYSA-N", "type": [ "skos:Concept", "dbo:ChemicalCompound", "dbo:ChemicalSubstance", "dbo:Drug" ], "casNumber": "119168-77-3", "formula": "C18H24ClN3O", "inchi": "InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)", "iupacName": "N-[(4-tert-butylphenyl)methyl]-4-chloro-5-ethyl-2-methylpyrazole-3-carboxamide", "pubchem": "86354", "smiles": "CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C)C", "inchikey": "ZZYSLNWGKKDOML-UHFFFAOYSA-N", "seeAlso": "compound:86354", "inScheme": "conceptscheme:chemische_stof", "notation": "tebfprd", "prefLabel": "tebufenpyrad" }, { "id": "conceptscheme:chemische_stof", "type": "skos:ConceptScheme", "belongsTo": "omg_dataset:codelijst-chemische_stof", "definition": "Een stof is in de scheikunde een vorm van materie die een gelijke chemische samenstelling heeft, een chemisch zuivere stof. Deze wordt gekenmerkt door specifieke, uniforme stofeigenschappen, zoals dichtheid, geleidbaarheid en smeltpunt.", "note": "Een stof is in de scheikunde een vorm van materie die een gelijke chemische samenstelling heeft, een chemisch zuivere stof. Deze wordt gekenmerkt door specifieke, uniforme stofeigenschappen, zoals dichtheid, geleidbaarheid en smeltpunt.", "prefLabel": "Conceptschema Chemische Stoffen" } ] }