Benzene and substituted derivatives
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
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
Broflanilide, TRC
CAS: 1207727-04-5 Molecular Formula: C25 H14 Br F11 N2 O2 Molecular Weight (g/mol): 663.28 Synonym: 3-(Benzoylmethylamino)-N-[2-bromo-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]-6-(trifluoromethyl)phenyl]-2-fluorobenzamide,2-Fluoro-3-(N-methylbenzamido)-N-[2-bromo-4-(heptafluoroisopropyl)-6-(trifluoromethyl)phenyl]benzamide,3-[Benzoyl(methyl)amino]-N-[2-bromo-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]-6-(trifluoromethyl)phenyl]-2-fluoro-benzamide,Broflanilide,N-[2-Bromo-4-(perfluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-(N-methylbenzamido)benzamide IUPAC Name: 3-[benzoyl(methyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluorobenzamide SMILES: CN(C(=O)c1ccccc1)c2cccc(C(=O)Nc3c(Br)cc(cc3C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)c2F
Desmedipham, TRC
CAS: 13684-56-5 Molecular Formula: C16 H16 N2 O4 Molecular Weight (g/mol): 300.31 Synonym: Carbamic acid, [3-[[(phenylamino)carbonyl]oxy]phenyl]-, ethyl ester (9CI),Carbanilic acid, m-hydroxy-, ethyl ester, carbanilate (ester) (8CI),3-Ethoxycarbonylaminophenyl N-phenylcarbamate,Betanex,DMP Stefes,Desmedipham,Destor,EP 475,EP 475 (pesticide),Ethyl N-[3-(N-phenylcarbamoyloxy)phenyl]carbamate,Ethyl m-hydroxycarbanilate carbanilate,SN 38107,Synbetan D IUPAC Name: [3-(ethoxycarbonylamino)phenyl] N-phenylcarbamate SMILES: CCOC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1
Propylbenzene, TRC
CAS: 103-65-1 Molecular Formula: C9 H12 Molecular Weight (g/mol): 120.19 Synonym: Benzene, propyl-,Propylbenzene,1-Phenylpropane,1-Propylbenzene,Isocumene,NSC 16941,n-Propylbenzene IUPAC Name: propylbenzene SMILES: CCCc1ccccc1
Dibenzylamine, TRC
CAS: 103-49-1 Molecular Formula: C14 H15 N Molecular Weight (g/mol): 197.28 Synonym: Dibenzylamine (8CI),N-(Phenylmethyl)benzenemethanamine,(N-Benzylaminomethyl)benzene,Bibenzylamine,Bisbenzylamine,DBA,N,N-Dibenzylamine,N-Benzylbenzylamine,NSC 4811 IUPAC Name: N-benzyl-1-phenylmethanamine SMILES: C(NCc1ccccc1)c2ccccc2
Elastopar, TRC
CAS: 99-80-9 Molecular Formula: C7 H7 N3 O2 Molecular Weight (g/mol): 165.149 Synonym: Aniline, N-methyl-N,p-dinitroso- (6CI,7CI,8CI),N-Methyl-N,4-dinitrosobenzenamine,Elastopar,Heat Pre,N,4-Dinitroso-N-methylaniline,N,4-Dinitroso-N-methylbenzenamine,N,p-Dinitroso-N-methylaniline,N-Methyl-N,4-dinitrosoaniline,Nitrosan K,Vulnoc DBM IUPAC Name: N-methyl-N-(4-nitrosophenyl)nitrous amide SMILES: CN(N=O)c1ccc(cc1)N=O
Topramezone, TRC
CAS: 210631-68-8 Molecular Formula: C16 H17 N3 O5 S Molecular Weight (g/mol): 363.39 Synonym: Methanone, [3-(4,5-dihydro-3-isoxazolyl)-2-methyl-4-(methylsulfonyl)phenyl](5-hydroxy-1-methyl-1H-pyrazol-4-yl)- (9CI, ACI),[3-(4,5-Dihydro-3-isoxazolyl)-2-methyl-4-(methylsulfonyl)phenyl](5-hydroxy-1-methyl-1H-pyrazol-4-yl)methanone (ACI),[3-(4,5-Dihydroisoxazol-3-yl)-2-methyl-4-methylsulfonylphenyl](5-hydroxy-1-methylpyrazol-4-yl)methanone,Arietta,BAS 670H,Benzuocaotong,Clio,Convey,Impact,Impact (herbicide),Pylex,Topramezone IUPAC Name: [3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylphenyl]-(5-hydroxy-1-methylpyrazol-4-yl)methanone SMILES: Cc1c(ccc(c1C2=NOCC2)S(=O)(=O)C)C(=O)c3cnn(C)c3O
Propyzamide, TRC
CAS: 23950-58-5 Molecular Formula: C12 H11 Cl2 N O Molecular Weight (g/mol): 256.13 Synonym: Benzamide, 3,5-dichloro-N-(1,1-dimethyl-2-propyn-1-yl)-,Benzamide, 3,5-dichloro-N-(1,1-dimethyl-2-propynyl)- (8CI,9CI),3,5-Dichloro-N-(1,1-dimethyl-2-propyn-1-yl)benzamide,3,5-Dichloro-N-(1,1-dimethyl-2-propynyl)benzamide,3,5-Dichloro-N-(1,1-dimethylpropynyl)benzamide,Kerb,Kerb 50W,N-(1,1-Dimethylpropynyl)-3,5-dichlorobenzamide,Pronamide,Propyzamide,RH 315 IUPAC Name: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide SMILES: CC(C)(NC(=O)c1cc(Cl)cc(Cl)c1)C#C
Methisosildenafil, TRC
CAS: 496835-35-9 Molecular Formula: C23 H32 N6 O4 S Molecular Weight (g/mol): 488.6 Synonym: 7H-Pyrazolo[4,3-d]pyrimidin-7-one, 5-[5-[[(3R,5S)-3,5-dimethyl-1-piperazinyl]sulfonyl]-2-ethoxyphenyl]-1,6-dihydro-1-methyl-3-propyl-, rel-,Piperazine, 1-[[3-(4,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxyphenyl]sulfonyl]-3,5-dimethyl-, (3R,5S)-rel- (9CI),Aildenafil,Methisosildenafil IUPAC Name: 5-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one SMILES: CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)S(=O)(=O)N4C[C@@H](C)N[C@@H](C)C4
Flutianil, TRC
CAS: 958647-10-4 Molecular Formula: C19 H14 F4 N2 O S2 Molecular Weight (g/mol): 426.45 Synonym: Acetonitrile, 2-[[2-fluoro-5-(trifluoromethyl)phenyl]thio]-2-[3-(2-methoxyphenyl)-2-thiazolidinylidene]-, (2Z)-,(2Z)-2-[[2-Fluoro-5-(trifluoromethyl)phenyl]thio]-2-[3-(2-methoxyphenyl)-2-thiazolidinylidene]acetonitrile,Flutianil,OK 5203,V 10118 IUPAC Name: (2Z)-2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanyl-2-[3-(2-methoxyphenyl)-1,3-thiazolidin-2-ylidene]acetonitrile SMILES: COc1ccccc1N2CCS/C/2=C(\Sc3cc(ccc3F)C(F)(F)F)/C#N
Flurprimidol, TRC
CAS: 56425-91-3 Molecular Formula: C15 H15 F3 N2 O2 Molecular Weight (g/mol): 312.29 Synonym: α-(1-Methylethyl)-α-[4-(trifluoromethoxy)phenyl]-5-pyrimidinemethanol,Cutless,EL 500,Flurprimidol,Topflor,α-Isopropyl-α-[p-(trifluoromethoxy)phenyl]-5-pyrimidinemethanol IUPAC Name: 2-methyl-1-pyrimidin-5-yl-1-[4-(trifluoromethoxy)phenyl]propan-1-ol SMILES: CC(C)C(O)(c1ccc(OC(F)(F)F)cc1)c2cncnc2
Atenolol, TRC
CAS: 29122-68-7 Molecular Formula: C14 H22 N2 O3 Molecular Weight (g/mol): 266.34 Synonym: Acetamide, 2-[p-[2-hydroxy-3-(isopropylamino)propoxy]phenyl]- (8CI),4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]benzeneacetamide,(R,S)-Atenolol,(RS)-Atenolol,(±)-Atenolol,Alinor,Altol,Anselol,Antipressan,Apo-Atenolol,Atcardil,AteHexal,Atecard,Atelol,Aten,Atenblock,Atendol,Atenet,Ateni,Atenil,Ateno,Atenol,Atenolol,Atereal,Aterol,Atolmin,B-Vasc,Betablok,Betacard,Blokium,Catenol,Catenolol,Coratol,Corotenol,Cuxanorm,DL-Atenolol,Duraatenolol,Evitocor,Farnormin,Felo-Bits,Hipres,Hypoten,ICI 66082,Ibinolo,Internolol,Juvental,Lo-ten,Lotenal,Myocord,Normalol,Normiten,Noten,Novaten,Oraday,Premorine,Prenolol,Prenormine,Seles,Seles Beta,Selobloc,Serten,Stermin,Telol,Tenidon,Teno-basan,Tenoblock,Tenolin,Tenolol,Tenoprin,Tenordin,Tenormin,Tenormine,Tensig,Tensimin,Ternomin,Tredol,Uniloc,Urosin,Vascoten,Vericordin,Wesipin,Xaten,dl-Atenolol IUPAC Name: 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide SMILES: CC(C)NCC(O)COc1ccc(CC(=O)N)cc1
Flunixin, TRC
CAS: 38677-85-9 Molecular Formula: C14 H11 F3 N2 O2 Molecular Weight (g/mol): 296.24 Synonym: Flunixin,3-Pyridinecarboxylic acid, 2-[[2-methyl-3-(trifluoromethyl)phenyl]amino]-,2-[[2-Methyl-3-(trifluoromethyl)phenyl]amino]-3-pyridinecarboxylic acid,2-(2-Methyl-3-trifluoromethylanilino)nicotinic acid,Flunixin,Sch 14714 IUPAC Name: 2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid SMILES: Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F
Andarine, TRC
CAS: 401900-40-1 Molecular Formula: C19 H18 F3 N3 O6 Molecular Weight (g/mol): 441.36 Synonym: (2S)-3-[4-(Acetylamino)phenoxy]-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide,Andarine,GTx 007,N-[4-Nitro-3-(trifluoromethyl)phenyl]-(2S)-3-[4-(acetylamino)phenoxy]-2-hydroxy-2-methylpropanamide,S 4,SARM S-4 IUPAC Name: (2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide SMILES: CC(=O)Nc1ccc(OC[C@](C)(O)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+](=O)[O-])cc1