Benzene and substituted derivatives
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
Mitotane, TRC
CAS: 53-19-0 Molecular Formula: C14 H10 Cl4 Molecular Weight (g/mol): 320.04 Synonym: Ethane, 1,1-dichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)- (6CI,7CI,8CI),1-Chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene,1,1-Dichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethane,1-(2-Chlorophenyl)-1-(4-chlorophenyl)-2,2-dichloroethane,1-(2'-Chlorophenyl)-1-(4'-chlorophenyl)-2,2-dichloroethane,1-(o-Chlorophenyl)-1-(p-chlorophenyl)-2,2-dichloroethane,2,4'-Dichlorodiphenyldichloroethane,2-(2-Chlorophenyl)-2-(4-chlorophenyl)-1,1-dichloroethane,2-(p-Chlorophenyl)-2-(o-chlorophenyl)-1,1-dichloroethane,CB 313,Chloditan,Chlodithane,Lysodren,Mitotan,Mitotane,NSC 38721,Opeprim,o,p'-DDD,o,p'-Dichlorodiphenyldichloroethane,o,p'-TDE IUPAC Name: 1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene SMILES: ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl
Ethopabate, TRC
CAS: 59-06-3 Molecular Formula: C12 H15 N O4 Molecular Weight (g/mol): 237.25 Synonym: Benzoic acid, 4-(acetylamino)-2-ethoxy-, methyl ester,Benzoic acid, 4-acetamido-2-ethoxy-, methyl ester (7CI,8CI),4-Acetamido-2-ethoxybenzoic acid methyl ester,Ethopabate,Ethyl pabate,Methyl 2-ethoxy-4-acetamidobenzoate,Methyl 4-(acetylamino)-2-ethoxybenzoate,Methyl 4-acetamido-2-ethoxybenzoate IUPAC Name: methyl 4-acetamido-2-ethoxybenzoate SMILES: CCOc1cc(NC(=O)C)ccc1C(=O)OC
Cyhalodiamide, TRC
CAS: 1262605-53-7 Molecular Formula: C22 H17 Cl F7 N3 O2 Molecular Weight (g/mol): 523.83 IUPAC Name: 3-chloro-2-N-(2-cyanopropan-2-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]benzene-1,2-dicarboxamide SMILES: Cc1cc(ccc1NC(=O)c2cccc(Cl)c2C(=O)NC(C)(C)C#N)C(F)(C(F)(F)F)C(F)(F)F
Chlorfluazuron, TRC
CAS: 71422-67-8 Molecular Formula: C20 H9 Cl3 F5 N3 O3 Molecular Weight (g/mol): 540.65 Synonym: N-[[[3,5-Dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]amino]carbonyl]-2,6-difluorobenzamide,AI 3-29785,Aim,Aim (insecticide),Atabron,CGA 112913,Chlorfluazuron,IKI 7899,Jupiter,Jupiter (pesticide),N-(2,6-Difluorobenzoyl)-N'-[3,5-dichloro-4-(3-chloro-5-trifluoromethyl-2-pyridyloxy)phenyl]urea,PP 145,PP 145 (insecticide),UC 62644 IUPAC Name: N-[[3,5-dichloro-4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]carbamoyl]-2,6-difluorobenzamide SMILES: Fc1cccc(F)c1C(=O)NC(=O)Nc2cc(Cl)c(Oc3ncc(cc3Cl)C(F)(F)F)c(Cl)c2
Florasulam, TRC
CAS: 145701-23-1 Molecular Formula: C12 H8 F3 N5 O3 S Molecular Weight (g/mol): 359.28 Synonym: N-(2,6-Difluorophenyl)-8-fluoro-5-methoxy[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide,Florasulam,Kantor,PrePass XC,Primus,Primus SC IUPAC Name: N-(2,6-difluorophenyl)-8-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide SMILES: COc1ncc(F)c2nc(nn12)S(=O)(=O)Nc3c(F)cccc3F
Oxyfluorfen, TRC
CAS: 42874-03-3 Molecular Formula: C15 H11 Cl F3 N O4 Molecular Weight (g/mol): 361.7 Synonym: Benzene, 2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)-,2-Chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene,2-Chloro-4-trifluoromethylphenyl 3-ethoxy-4-nitrophenyl ether,2'-Chloro-3-ethoxy-4'-trifluoromethyl-4-nitrodiphenyl ether,4-Trifluoromethyl-2-chloro-3'-ethoxy-4'-nitrophenyl ether,Fluoxil 24EC,Galigan,Goal,Goal 2E,Goal 2XL,Koltar,Oxyfluorfen,Oxygold,RH 2915,RH 2915D IUPAC Name: 2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene SMILES: CCOc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]
Linuron, TRC
CAS: 330-55-2 Molecular Formula: C9 H10 Cl2 N2 O2 Molecular Weight (g/mol): 249.09 Synonym: Urea, N'-(3,4-dichlorophenyl)-N-methoxy-N-methyl-,Urea, 3-(3,4-dichlorophenyl)-1-methoxy-1-methyl- (6CI,7CI,8CI),N'-(3,4-Dichlorophenyl)-N-methoxy-N-methylurea,1-(3,4-Dichlorophenyl)-3-methoxy-3-methylurea,1-Methoxy-1-methyl-3-(3,4-dichlorophenyl)urea,3-(3,4-Dichlorophenyl)-1-methoxy-1-methylurea,3-(3,4-Dichlorophenyl)-1-methyl-1-methoxyurea,3-(3',4'-Dichlorophenyl)-1-methoxy-1-methylurea,Afalon,Afalon Dys. 450SC,Afalon inuron,Alfalon,Alfalone,Aphalon,Cephalon,Du Pont 326,Du Pont Herbicide 326,Galolin Mono,Herbicide 326,Linex,Linex (herbicide),Linurex,Linuron,Liron,Lorex,Lorox,Methoxydiuron,N-(3,4-Dichlorophenyl)-N'-methoxy-N'-methylurea,N-(3,4-Dichlorophenyl)-N'-methyl-N'-methoxyurea,Sarclex,Sinuron IUPAC Name: 3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea SMILES: CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1
Indoxacarb, TRC
CAS: 173584-44-6 Molecular Formula: C22 H17 Cl F3 N3 O7 Molecular Weight (g/mol): 527.83 Synonym: Indeno[1,2-e][1,3,4]oxadiazine-4a(3H)-carboxylic acid, 7-chloro-2,5-dihydro-2-[[(methoxycarbonyl)[4-(trifluoromethoxy)phenyl]amino]carbonyl]-, methyl ester, (4aS)-,Indeno[1,2-e][1,3,4]oxadiazine-4a(3H)-carboxylic acid, 7-chloro-2,5-dihydro-2-[[(methoxycarbonyl)[4-(trifluoromethoxy)phenyl]amino]carbonyl]-, methyl ester, (S)-,(S)-Indoxacarb,Activyl,Advion,Advion fire ant bait,Avatar,Avaunt,Avaunt 30WDG,Avaunt 30WG,DPX-KN 128,DPX-MP 062-381,DPX-MP 062-382,DPX-MP 062-385,DPX-MP 062-390,DPX-MP 062-391,DPX-MP 062-400,Explicit,Indoxacarb,Indoxacarb MP,KN 128,Parkway Mole Cricket Bait,Provaunt,S-(+)-Indoxacarb,Steward,Steward 30WG,Steward EC,Steward Gold IUPAC Name: methyl (4aS)-7-chloro-2-[methoxycarbonyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate SMILES: COC(=O)N(C(=O)N1CO[C@]2(Cc3cc(Cl)ccc3C2=N1)C(=O)OC)c4ccc(OC(F)(F)F)cc4
Cotrimoxazole, TRC
CAS: 8064-90-2 Molecular Formula: C24H29N7O6S Molecular Weight (g/mol): 543.6 Synonym: Abacin,Abactrim,Acuco,Alcorim F,Alfatrim,Andoprim,Anitrim,Antibiotic TMP-SMZ,Antrimox,Aop-Sulfatrim,Apo-Sulfatrim,BS,Bacdan,Bacidal,Bacin,Bacticel,Bactifor,Bactoprim,Bactramin,Bactrim,Bactrim DS,Bactrim Forte,Bactrimel,Baktar,Bencole,Bethaprim,Biosulten,Biseptol,Biseptol 480,Brifeseptol,Briscotrim,Bronquimucil,Centrim,Chemitrim,Chemotrim,Ciplin,Co-Trimoxazole,Co-Trimoxizole,Co-trimox,Colizole,Colizole DS,Comox,Conprim,Cotrim,Cotrim-Diolan,Cotrimel,Cotrimoxazol,Cotrumoxazole,Deprim,Diseptyl,Drylin,Duon,Duratrimet,Ectaprim,Entrim,Esbesul,Espectrin,Euctrim,Eusaprim,Exbesul,Fectrim,Fermagex,Fortrim,Futin,Gantaprim,Gantrim,Groseptol 480,Hulin,Ikaprim,Imexim,Intertrim,Isotrim,Kemoprim Forte,Kepinol,Kepinol forte,Lagatrim,Lagatrim Forte,Laratrim,Lastrim,Lescot,Linaris,Medixin,Microtrim,Nopil,Novotrimel,Omsat,Omstat,Oraprim,Oriprim,Ortizol Oblet,Oxaprim,Pantoprim,Purbal,Resprim,Resprim Forte,Roubal,SMX-TMP,SMZ-TMP,SXT,Salvatrim,Septazole,Septra,Septran,Septrim,Septrin,Septrin DS,Septrin Forte,Septrin S,Setprin,Sigaprim,Stopan,Sugaprim,Sulfacet,Sulfamar,Sulfamethoprim,Sulfamethoxazole-trimethoprim mixt.,Sulfaprim,Sulfatrim,Sulfatrimethoprim,Sulfazotrim,Sulfazotrin,Sulfinam,Sulfotrim,Sulfotrimin,Sulfoxaprim,Sulmeprim,Sulprim,Sulthrim,Sultrex,Sumetrolim,Supracombin,Suprim,Suprin,Sutrim,TMP-SMX,TMP-SMZ,TMS,Teleprim,Thiocuran,Trasepton,Trigonyl,Trim,Trim-Sulfa,Trimel,Trimesulf,Trimeth/sulfa,Trimethazol,Trimethoprim-sulfamethoxazole mixt.,Trimethoprimsulfa,Trimetox,Trimezol,Trimezole,Trimosulfa,Trisul,Trisulcom,Trisulfam,Trisural,Trizole,Ulfaprim,Uro-D S,Urobactrim,Uroplus,Xeroprim IUPAC Name: 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine SMILES: CCOC(=O)C(C)NCCCC[C@H](N)C(=O)OC
Sildenafil, TRC
CAS: 139755-83-2 Molecular Formula: C22 H30 N6 O4 S Molecular Weight (g/mol): 474.58 Synonym: 7H-Pyrazolo[4,3-d]pyrimidin-7-one, 5-[2-ethoxy-5-[(4-methyl-1-piperazinyl)sulfonyl]phenyl]-1,6-dihydro-1-methyl-3-propyl-,Piperazine, 1-[[3-(4,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxyphenyl]sulfonyl]-4-methyl- (9CI),1H-Pyrazolo[4,3-d]pyrimidine, piperazine deriv.,5-[2-Ethoxy-5-[(4-methyl-1-piperazinyl)sulfonyl]phenyl]-1,6-dihydro-1-methyl-3-propyl-7H-pyrazolo[4,3-d]pyrimidin-7-one,5-[2-Ethoxy-5-(4-methyl-1-piperazinylsulfonyl)phenyl]-1-methyl-3-n-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one,Revatio,Sildenafil IUPAC Name: 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one SMILES: CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)S(=O)(=O)N4CCN(C)CC4
Fenpropimorph, TRC
CAS: 67564-91-4 Molecular Formula: C20 H33 N O Molecular Weight (g/mol): 303.48 Synonym: Morpholine, 4-[3-[4-(1,1-dimethylethyl)phenyl]-2-methylpropyl]-2,6-dimethyl-, cis-,rel-(2R,6S)-4-[3-[4-(1,1-Dimethylethyl)phenyl]-2-methylpropyl]-2,6-dimethylmorpholine,BAS 42100F,Corbel,Fenpropimorph,Forbel 750,Mistral,Volley 88OL,cis-4-[3-(4-tert-Butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine IUPAC Name: (2R,6S)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine SMILES: CC(CN1C[C@@H](C)O[C@@H](C)C1)Cc2ccc(cc2)C(C)(C)C
Dipropofol, TRC
CAS: 2416-95-7 Molecular Formula: C24 H34 O2 Molecular Weight (g/mol): 354.53 Synonym: 3,3',5,5'-Tetrakis(1-methylethyl)biphenyl-4,4'-diol,2,2',6,6'-Tetraisopropyl-p,p'-biphenol,3,3',5,5'-Tetraisopropyl-4,4'-dihydroxybiphenyl,Dipropofol,Propofol Imp. E (EP) IUPAC Name: 4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenol SMILES: CC(C)c1cc(cc(C(C)C)c1O)c2cc(C(C)C)c(O)c(c2)C(C)C
Fexofenadine, TRC
CAS: 83799-24-0 Molecular Formula: C32 H39 N O4 Molecular Weight (g/mol): 501.66 Synonym: Benzeneacetic acid, 4-[1-hydroxy-4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]butyl]-α,α-dimethyl-,4-[1-Hydroxy-4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]butyl]-α,α-dimethylbenzeneacetic acid,4-[4-[4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-hydroxybutyl]-α,α-dimethylphenylacetic acid,Carboxyterfenadine,Fexet,Fexofenadine,MDL 16455,Telfast 120,Terfenadine acid metabolite,Terfenadine carboxylate IUPAC Name: 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid SMILES: CC(C)(C(=O)O)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4
Mabuterol, TRC
CAS: 56341-08-3 Molecular Formula: C13 H18 Cl F3 N2 O Molecular Weight (g/mol): 310.74 Synonym: Benzenemethanol, 4-amino-3-chloro-α-[[(1,1-dimethylethyl)amino]methyl]-5-(trifluoromethyl)-,4-Amino-3-chloro-α-[[(1,1-dimethylethyl)amino]methyl]-5-(trifluoromethyl)benzenemethanol,(±)-Mabuterol,Ambuterol,Mabuterol,PB 868Cl IUPAC Name: 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol SMILES: CC(C)(C)NCC(O)c1cc(Cl)c(N)c(c1)C(F)(F)F