Benzene and substituted derivatives
Fenpropidin, TRC
CAS: 67306-00-7 Molecular Formula: C19 H31 N Molecular Weight (g/mol): 273.46 Synonym: 1-[3-[4-(1,1-Dimethylethyl)phenyl]-2-methylpropyl]piperidine,F 3240,Fenpropidin,Fenpropidine,Mildin,Patrol,Piperidine, 1-[3-[4-(1,1-dimethylethyl)phenyl]-2-methylpropyl]- IUPAC Name: 1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine SMILES: CC(CN1CCCCC1)Cc2ccc(cc2)C(C)(C)C
Iodixanol, TRC
CAS: 92339-11-2 Molecular Formula: C35 H44 I6 N6 O15 Molecular Weight (g/mol): 1550.18 Synonym: 5,5'-[(2-Hydroxy-1,3-propanediyl)bis(acetylimino)]bis[N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide,2-5410-3A,Iodixanol,OptiPrep,Visipaque,Visipaque 270 IUPAC Name: 5-[acetyl-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide SMILES: CC(=O)N(CC(O)CN(C(=O)C)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c2c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c2I
Iopromide, TRC
CAS: 73334-07-3 Molecular Formula: C18 H24 I3 N3 O8 Molecular Weight (g/mol): 791.11 Synonym: Iopromide,N,N'-Bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[(methoxyacetyl)amino]-N-methylbenzene-1,3-dicarboxamide,1,3-Benzenedicarboxamide, N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]-N1-methyl-,1,3-Benzenedicarboxamide, N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[(methoxyacetyl)amino]-N-methyl- (9CI),Iopromide,Iopromidum,SHL 414C,Ultravist,Ultravist 300,Ultravist 370,ZK 35760 IUPAC Name: 1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]-3-N-methylbenzene-1,3-dicarboxamide SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I
Ioversol, TRC
CAS: 87771-40-2 Molecular Formula: C18 H24 I3 N3 O9 Molecular Weight (g/mol): 807.11 Synonym: 1,3-Benzenedicarboxamide, N,N'-bis(2,3-dihydroxypropyl)-5-[(hydroxyacetyl)(2-hydroxyethyl)amino]-2,4,6-triiodo- (9CI),N1,N3-Bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)(2-hydroxyethyl)amino]-2,4,6-triiodo-1,3-benzenedicarboxamide,1-N,3-N-Bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide,Ioversol,MP 328,Optiray,Optiray 320,P 530,P 530 (contrast agent) IUPAC Name: 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide SMILES: OCCN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
Tropicamide, TRC
CAS: 1508-75-4 Molecular Formula: C17 H20 N2 O2 Molecular Weight (g/mol): 284.35 Synonym: N-Ethyl-α-(hydroxymethyl)-N-(4-pyridinylmethyl)benzeneacetamide,(±)-Tropicamide,Bistropamide,Epitromina,Minims,Mydrapid,Mydriacyl,Mydriat,Mydriaticum,Mydril,Mydrin,Mydrin M,Mydrin P,Mydrum,N-Ethyl-2-phenyl-N-(4-pyridylmethyl)hydracrylamide,N-Ethyl-N-(γ-picolyl)tropamide,Ro 1-7683,Tropic acid-N-ethyl-N-(γ-picolyl)amide,Tropicamide,Visumidriatic IUPAC Name: N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide SMILES: CCN(Cc1ccncc1)C(=O)C(CO)c2ccccc2
Letrozole, TRC
CAS: 112809-51-5 Molecular Formula: C17 H11 N5 Molecular Weight (g/mol): 285.3 Synonym: Letrozole,Benzonitrile, 4,4'-(1H-1,2,4-triazol-1-ylmethylene)bis-,4,4'-(1H-1,2,4-Triazol-1-ylmethylene)bis[benzonitrile],4,4'-(1H-1,2,4-Triazol-1-ylmethylene)dibenzonitrile,4-[1-(4-Cyanophenyl)-1-(1,2,4-triazol-1-yl)methyl]benzonitrile,CGS 20267,Femara,Lerozole,Letocor,Letoripe,Letrazole,Letrof L Lil,Letroz IUPAC Name: 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile SMILES: N#Cc1ccc(cc1)C(c2ccc(cc2)C#N)n3cncn3
Dofetilide, TRC
CAS: 115256-11-6 Molecular Formula: C19 H27 N3 O5 S2 Molecular Weight (g/mol): 441.56 Synonym: Methanesulfonamide, N-[4-[2-[methyl[2-[4-[(methylsulfonyl)amino]phenoxy]ethyl]amino]ethyl]phenyl]- (9CI, ACI),N-[4-[2-[Methyl[2-[4-[(methylsulfonyl)amino]phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide (ACI),Dofetilide,Tikosyn,UK 68798 IUPAC Name: N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]phenyl]methanesulfonamide SMILES: CN(CCOc1ccc(NS(=O)(=O)C)cc1)CCc2ccc(NS(=O)(=O)C)cc2
Benzylideneacetone, TRC
CAS: 122-57-6 Molecular Formula: C10 H10 O Molecular Weight (g/mol): 146.19 Synonym: 2-Butenone, 4-phenyl- (2CI),Ketone, methyl styryl (7CI),4-Phenyl-3-buten-2-one,1-Phenyl-1-buten-3-one,2-Phenylethenyl methyl ketone,2-Phenylvinyl methyl ketone,4-Phenyl-3-butene-2-one,4-Phenylbutenone,Acetocinnamone,Benzalacetone,Benzylideneacetone,Methyl 2-phenylvinyl ketone,Methyl phenylvinyl ketone,Methyl styryl ketone,Methyl β-styryl ketone,NSC 5605,Styryl methyl ketone IUPAC Name: 4-phenylbut-3-en-2-one SMILES: CC(=O)C=Cc1ccccc1
Lasmiditan, TRC
CAS: 439239-90-4 Molecular Formula: C19H18F3N3O2 Molecular Weight (g/mol): 377.36 Synonym: 2,4,6-Trifluoro-N-[6-(1-methylpiperidine-4-carbonyl)pyridin-2-yl]benzamide,2,4,6-Trifluoro-N-[6-[(1-methyl-4-piperidinyl)carbonyl]-2-pyridinyl]benzamide SMILES: CN1CCC(CC1)C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2
Mebendazole, TRC
CAS: 31431-39-7 Molecular Formula: C16 H13 N3 O3 Molecular Weight (g/mol): 295.29 Synonym: Carbamic acid, N-(6-benzoyl-1H-benzimidazol-2-yl)-, methyl ester,2-Benzimidazolecarbamic acid, 5-benzoyl-, methyl ester (8CI),Carbamic acid, (5-benzoyl-1H-benzimidazol-2-yl)-, methyl ester (9CI),(5-Benzoyl-1H-benzimidazol-2-yl)carbamic acid methyl ester,5-Benzoyl-2-benzimidazolecarbamic acid methyl ester,Bantenol,Besantin,Equivurm Plus,Lomper,Mebendazole,Mebenvet,Mebex,Methyl 5-benzoyl-2-benzimidazolecarbamate,Methyl 5-benzoyl-2-benzimidazolylcarbamate,NSC 184849,Noverme,Ovitelmin,Pantelmin,R 17635,Telmin,Vermicidin,Vermirax,Vermox,Verpanyl,Zhihuanqing IUPAC Name: methyl N-(5-benzoyl-1H-benzimidazol-2-yl)carbamate SMILES: COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3ccccc3
Caffeidine, TRC
CAS: 20041-90-1 Molecular Formula: C7 H12 N4 O Molecular Weight (g/mol): 168.2 Synonym: N,1-Dimethyl-4-(methylamino)imidazole-5-carboxamide,Imidazole-5-carboxamide, N,1-dimethyl-4-(methylamino)- (8CI),1H-Imidazole-5-carboxamide, N,1-dimethyl-4-(methylamino)- IUPAC Name: N,3-dimethyl-5-(methylamino)imidazole-4-carboxamide SMILES: CNC(=O)c1c(NC)ncn1C
Ebastine, TRC
CAS: 90729-43-4 Molecular Formula: C32 H39 N O2 Molecular Weight (g/mol): 469.66 Synonym: Ebastine,1-[4-(1,1-Dimethylethyl)phenyl]-4-[4-(diphenylmethoxy)-1-piperidinyl]-1-butanone,Bastel,Ebastel,Ebastin,LAS-W 090,RP 64305 IUPAC Name: 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one SMILES: CC(C)(C)c1ccc(cc1)C(=O)CCCN2CCC(CC2)OC(c3ccccc3)c4ccccc4
Sedaxane, TRC
CAS: 874967-67-6 Molecular Formula: C18 H19 F2 N3 O Molecular Weight (g/mol): 331.36 Synonym: N-(2-[1,1'-Bicyclopropyl]-2-ylphenyl)-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide,N-(2-Bicyclopropyl-2-ylphenyl)-3-difluoromethyl-1-methyl-1H-pyrazol-4-carboxylic acid amide,N-(2-Bicyclopropyl-2-ylphenyl)-3-difluoromethyl-1-methyl-1H-pyrazole-4-carboxamide,N-[2-(2-(Cyclopropyl)cyclopropyl)phenyl]-3-difluoromethyl-1-methylpyrazole-4-carboxamide,N-[2-(2-Cyclopropylcyclopropyl)phenyl]-3-difluoromethyl-1-methylpyrazole-4-carboxylic acid amide,N-[2-[1,1'-Bi(cyclopropyl)-2-yl]phenyl]-1-methyl-3-(difluoromethyl)-1H-pyrazole-4-carboxamide,Sedaxane,Vibrance IUPAC Name: N-[2-(2-cyclopropylcyclopropyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide SMILES: Cn1cc(C(=O)Nc2ccccc2C3CC3C4CC4)c(n1)C(F)F
EGTA, TRC
CAS: 67-42-5 Molecular Formula: C14 H24 N2 O10 Molecular Weight (g/mol): 380.35 Synonym: EGTA,2,2'-Ethylenedioxybis(ethylamine)-N,N,N',N'-tetraacetic Acid,3,12-Bis(carboxymethyl)-6,9-dioxa-3,12-diazatetradecanedioic Acid,3,6-Dioxaoctane-1,8-diamine-N,N,N',N'-tetraacetic Acid,Chelest GEA,EBONTA,EDGA,EGTA,Egtazic Acid,Ethylene Glycol Bis(2-aminoethyl Ether)-N,N,N',N'-tetraacetic Acid,Ethylene Glycol Bis(β-aminoethyl Ether)-N,N,N',N'-tetraacetic Acid,GEDTA,NSC 615010,O,O'-Bis(2-aminoethyl)ethylene Glycol-N,N,N',N'-tetraacetic Acid,[Ethylenebis(oxyethylenenitrilo)]tetraacetic Acid,[Ethylenebis(oxyethylenenitrilo)]tetraacetic Acid IUPAC Name: 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid SMILES: OC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
Levopride, TRC
CAS: 23672-07-3 Molecular Formula: C15 H23 N3 O4 S Molecular Weight (g/mol): 341.43 Synonym: 5-(Aminosulfonyl)-N-[[(2S)-1-ethyl-2-pyrrolidinyl]methyl]-2-methoxybenzamide,Benzamide, 5-(aminosulfonyl)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-methoxy-, (S)-,o-Anisamide, N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-sulfamoyl-, (-)- (8CI),(-)-Sulpiride,L-Sulpiride,Lesuride,Levobren,Levopraid,Levosulpiride,S-(-)-Sulpiride,S-Sulpiride,l-Sulpiride,levopride,sulpid IUPAC Name: N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-sulfamoylbenzamide SMILES: CCN1CCC[C@H]1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N