Carboxylic acids and derivatives
Dibromoacetamide, TRC
CAS: 598-70-9 Molecular Formula: C2 H3 Br2 N O Molecular Weight (g/mol): 216.86 Synonym: 2,2-Dibromoacetamide,Dibromoacetamide IUPAC Name: 2,2-dibromoacetamide SMILES: NC(=O)C(Br)Br
Thapsigargin, TRC
CAS: 67526-95-8 Molecular Formula: C34 H50 O12 Molecular Weight (g/mol): 650.75 Synonym: Octanoic acid, (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-[[(2Z)-2-methyl-1-oxo-2-butenyl]oxy]-2-oxo-4-(1-oxobutoxy)azuleno[4,5-b]furan-7-yl ester (9CI),Octanoic acid, 6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-[(2-methyl-1-oxo-2-butenyl)oxy]-2-oxo-4-(1-oxobutoxy)azuleno[4,5-b]furan-7-yl ester, [3S-[3α,3aβ,4α,6β,6aβ,7β,8α(Z),9bα]]-,Azuleno[4,5-b]furan, octanoic acid deriv.,(-)-Thapsigargin,Thapsigargin IUPAC Name: [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate SMILES: CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)\C(=C/C)\C)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(=O)C)[C@@H]12)OC(=O)CCC)C
Ritiometan, TRC
CAS: 34914-39-1 Molecular Formula: C7 H10 O6 S3 Molecular Weight (g/mol): 286.35 Synonym: Acetic acid, 2,2',2' '-[methylidynetris(thio)]tris- (9CI),Acetic acid, S,S',S' '-methenyltris[mercapto- (1CI),Ritiometan IUPAC Name: 2-[bis(carboxymethylsulfanyl)methylsulfanyl]acetic acid SMILES: OC(=O)CSC(SCC(=O)O)SCC(=O)O
Larotaxel, TRC
CAS: 156294-36-9 Molecular Formula: C45 H53 N O14 Molecular Weight (g/mol): 831.9 Synonym: (αR,βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-α-hydroxybenzenepropanoic Acid (1S,2S,4S,7R,8aR,9aS,10aR,12aS,12bR)-7,12a-Bis(acetyloxy)-1-(benzoyloxy)-1,3,4,7,8,9,9a,10,10a,12,12a,12b-dodecahydro-2-hydroxy-5,13,13-trimethyl-8-oxo-2,6-methano-2H-cyclodeca[3,4]cyclopropa[4,5]benz[1,2-b]oxet-4-yl Ester,PNU 100940; SMILES: CC(=O)O[C@H]1C(=O)[C@]23C[C@H]2C[C@H]4OC[C@@]4(OC(=O)C)[C@H]3[C@H](OC(=O)c5ccccc5)[C@]6(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c7ccccc7)C(=C1C6(C)C)C
Laninamivir, TRC
CAS: 203120-17-6 Molecular Formula: C13 H22 N4 O7 Molecular Weight (g/mol): 346.34 Synonym: D-glycero-D-galacto-Non-2-enonic acid, 5-(acetylamino)-4-[(aminoiminomethyl)amino]-2,6-anhydro-3,4,5-trideoxy-7-O-methyl-,5-(Acetylamino)-4-[(aminoiminomethyl)amino]-2,6-anhydro-3,4,5-trideoxy-7-O-methyl-D-glycero-D-galacto-non-2-enonic acid,(4S,5R,6R)-5-Acetamido-4-carbamimidamido-6-((1R,2R)-3-hydroxy-2-methoxypropyl)-5,6-dihydro-4H-pyran-2-carboxylic acid,(4S,5R,6R)-5-Acetamido-4-guanidino-6-((1R,2R)-2,3-dihydroxy-1-methoxypropyl)-5,6-dihydro-4H-pyran-2-carboxylic acid,Laninamivir,R 125489 IUPAC Name: (2R,3R,4S)-3-acetamido-4-carbamimidamido-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid SMILES: CO[C@H]([C@H](O)CO)[C@@H]1OC(=C[C@H](NC(=N)N)[C@H]1NC(=O)C)C(=O)O
Bromochloroacetamide, TRC
CAS: 62872-34-8 Molecular Formula: C2H3BrClNO Molecular Weight (g/mol): 172.41 Synonym: 2-Bromo-2-chloroacetamide; IUPAC Name: 2-bromo-2-chloroacetamide SMILES: NC(=O)C(Cl)Br
Agomelatine, TRC
CAS: 138112-76-2 Molecular Formula: C15 H17 N O2 Molecular Weight (g/mol): 243.3 Synonym: N-[2-(7-Methoxy-1-naphthalenyl)ethyl]-acetamide,AGO 178,Agomelatine,N-[2-(7-Methoxy-1-naphthyl)ethyl]acetamide,N-[2-(7-Methoxynaphthalen-1-yl)ethyl]acetamide,S 20098,Valdoxan IUPAC Name: N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide SMILES: COc1ccc2cccc(CCNC(=O)C)c2c1
Acetohydrazide, TRC
CAS: 1068-57-1 Molecular Formula: C2H6N2O Molecular Weight (g/mol): 74.08 Synonym: Acetic Acid Hydrazide,Acethydrazide,Acetic hydrazide,Acetohydrazine,Acetyl hydrazide,Acetylhydrazine,ENT-61241,Ethanehydrazonic Acid,Monoacetylhydrazine,NSC 2271,NSC 53155 IUPAC Name: acetohydrazide SMILES: CC(=O)NN
DOTA, TRC
CAS: 60239-18-1 Molecular Formula: C16 H28 N4 O8 Molecular Weight (g/mol): 404.42 Synonym: 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid,1,4,7,10-Tetra(carboxymethyl)-1,4,7,10-tetraazacyclododecane,1,4,7,10-Tetraazacyclodecane-1,4,7,10-tetraacetic acid,1,4,7,10-Tetraazacyclododecane-N,N',N' ',N' ' '-tetraacetic acid,DOTA,NSC 681107,Tetraxetan IUPAC Name: 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid SMILES: OC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
Cyanoacetamide, TRC
CAS: 107-91-5 Molecular Formula: C3 H4 N2 O Molecular Weight (g/mol): 84.0767 Synonym: 2-Cyanoacetamide,Cyanacetamide,Cyanoacetic Acid Amide,Cyanoiminoacetic Acid,Malonamide Nitrile,Malonamonitrile,NSC 6285,NSC 8948,Nitrilomalonamide,α-Cyanoacetamide IUPAC Name: 2-cyanoacetamide SMILES: NC(=O)CC#N
Oxamyl, TRC
CAS: 23135-22-0 Molecular Formula: C7 H13 N3 O3 S Molecular Weight (g/mol): 219.26 Synonym: Ethanimidothioic acid, 2-(dimethylamino)-N-[[(methylamino)carbonyl]oxy]-2-oxo-, methyl ester,Oxamimidic acid, N',N'-dimethyl-N-[(methylcarbamoyl)oxy]-1-thio-, methyl ester (8CI),Carbamic acid, methyl-, O-[[[(dimethylcarbamoyl)methylthio]methylene]amino] deriv. (8CI),DPX 1410,DPX 1410L,Du Pont 1410,Methyl 2-(dimethylamino)-N-[(methylcarbamoyl)oxy]-2-oxoethanimidothioate,NSC 379588,Oxamyl,Oxamyl (pesticide),Thioxamyl,Vydate,Vydate CLV,Vydate G,Vydate L IUPAC Name: methyl (1Z)-2-(dimethylamino)-N-(methylcarbamoyloxy)-2-oxoethanimidothioate SMILES: CNC(=O)O\N=C(/SC)\C(=O)N(C)C
Omethoate, TRC
CAS: 1113-02-6 Molecular Formula: C5 H12 N O4 P S Molecular Weight (g/mol): 213.19 Synonym: Phosphorothioic acid, O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] ester,Phosphorothioic acid, O,O-dimethyl S-(methylcarbamoylmethyl) ester (6CI),Phosphorothioic acid, O,O-dimethyl ester, S-ester with 2-mercapto-N-methylacetamide (7CI,8CI),BAY 45432,Bayer 45432,Dimethoate O-analog,Dimethoate PO isologue,Dimethoate oxon,Dimethoate oxygen analog,Dimethoxon,Folimat,Folimat 4E,Le-mat,O,O-Dimethyl S-[(methylcarbamoyl)methyl] phosphorothioate,Omethoate,PO-Dimethoate,Spraymate L 1700 IUPAC Name: 2-dimethoxyphosphorylsulfanyl-N-methylacetamide SMILES: CNC(=O)CSP(=O)(OC)OC
Pentoxyverine Citrate, TRC
CAS: 23142-01-0 Molecular Formula: C20 H31 N O3 . C6 H8 O7 Molecular Weight (g/mol): 525.59 Synonym: Pentoxyverine hydrogen citrate,2-[2-(Diethylamino)ethoxy]ethyl 1-phenylcyclopentanecarboxylate dihydrogen 2-hydroxypropane-1,2,3-tricarboxylate,Cyclopentanecarboxylic acid, 1-phenyl-, 2-[2-(diethylamino)ethoxy]ethyl ester, 2-hydroxy-1,2,3-propanetricarboxylate (1:1),Cyclopentanecarboxylic acid, 1-phenyl-, 2-[2-(diethylamino)ethoxy]ethyl ester citrate (1:1) (8CI),Antees,Calnathal,Carbetane,Carbetapentane citrate,Cossym,Fustpentane,Germapect,Pencal,Pentoxyverine citrate,Sedotussin,Toclase,Tosnore,Tuclase,UCB 2543 IUPAC Name: 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid SMILES: CCN(CC)CCOCCOC(=O)C1(CCCC1)c2ccccc2.OC(=O)CC(O)(CC(=O)O)C(=O)O
Ethyl Oleate, TRC
CAS: 111-62-6 Molecular Formula: C20 H38 O2 Molecular Weight (g/mol): 310.51 Synonym: Ethyl Oleate,(Z)-Octadec-9-enoic Acid Ethyl Ester IUPAC Name: ethyl (Z)-octadec-9-enoate SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC
Methyl Methacrylate, TRC
CAS: 80-62-6 Molecular Formula: C5 H8 O2 Molecular Weight (g/mol): 100.12 Synonym: Methacrylic acid methyl ester (6CI,8CI),Methacrylic acid, methyl ester (7CI),2-(Methoxycarbonyl)-1-propene,2-Methyl-2-propenoic acid methyl ester,ACR-PA 20,Acryester M,Acryester MMA,Acryloid HT 100,DL 101,Light Ester M,MMA,Methyl 2-methacrylate,Methyl 2-methyl-2-propenoate,Methyl 2-methylacrylate,Methyl isobutenoate,Methyl methacrylate,NSC 4769,Paraloid HT 100,Pegalan,TEB 3K,Three bond 3057J IUPAC Name: methyl 2-methylprop-2-enoate SMILES: COC(=O)C(=C)C