1.0 2010-04-08 22:10:45 UTC 2019-11-26 03:08:30 UTC FDB013492 (S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid Metabolite of Phoxim <ht>GGL75-E</ht> formed by soybean plants and cell cultures. (S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid is found in pulses. C11H10N2O3 218.2087 218.069142196 2-{[cyano(phenyl)methyl]carbamoyl}acetic acid 2-[cyano(phenyl)methylcarbamoyl]acetic acid 161470-12-8 OC(=O)CC(=O)NC(C#N)C1=CC=CC=C1 InChI=1S/C11H10N2O3/c12-7-9(8-4-2-1-3-5-8)13-10(14)6-11(15)16/h1-5,9H,6H2,(H,13,14)(H,15,16) WMOFHAQITVHGSC-UHFFFAOYSA-N belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Benzene and substituted derivatives Organic compounds Benzenoids Benzene and substituted derivatives Aromatic homomonocyclic compounds 1,3-dicarbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Nitriles Organic oxides Organopnictogen compounds Secondary carboxylic acid amides 1,3-dicarbonyl compound Aromatic homomonocyclic compound Carbonitrile Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety Nitrile Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Secondary carboxylic acid amide logp 0.66 ALOGPS logs -2.98 ALOGPS solubility 2.28e-01 g/l ALOGPS logp 0.56 ChemAxon pka_strongest_acidic 2.34 ChemAxon pka_strongest_basic -6.5 ChemAxon iupac 2-{[cyano(phenyl)methyl]carbamoyl}acetic acid ChemAxon average_mass 218.2087 ChemAxon mono_mass 218.069142196 ChemAxon smiles OC(=O)CC(=O)NC(C#N)C1=CC=CC=C1 ChemAxon formula C11H10N2O3 ChemAxon inchi InChI=1S/C11H10N2O3/c12-7-9(8-4-2-1-3-5-8)13-10(14)6-11(15)16/h1-5,9H,6H2,(H,13,14)(H,15,16) ChemAxon inchikey WMOFHAQITVHGSC-UHFFFAOYSA-N ChemAxon polar_surface_area 90.19 ChemAxon refractivity 55.13 ChemAxon polarizability 20.93 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10272 Specdb::CMs 44080 Specdb::CMs 163172 Specdb::MsMs 44694 Specdb::MsMs 44695 Specdb::MsMs 44696 Specdb::MsMs 162255 Specdb::MsMs 162256 Specdb::MsMs 162257 Specdb::MsMs 2400807 Specdb::MsMs 2400808 Specdb::MsMs 2400809 Specdb::MsMs 2537984 Specdb::MsMs 2537985 Specdb::MsMs 2537986 HMDB34911 #<Reference:0x000055ce324d4f58> Pulses Unknown generic