(S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid (CHEM028865)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:45:38 UTC
Update Date2016-11-09 01:18:46 UTC
Accession NumberCHEM028865
Identification
Common Name(S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid
ClassSmall Molecule
Description(S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid is found in pulses. (S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid is a metabolite of Phoxim GGL75-E formed by soybean plants and cell culture
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoateGenerator
2-{[cyano(phenyl)methyl]-C-hydroxycarbonimidoyl}acetateHMDB
Chemical FormulaC11H10N2O3
Average Molecular Mass218.209 g/mol
Monoisotopic Mass218.069 g/mol
CAS Registry Number161470-12-8
IUPAC Name2-{[cyano(phenyl)methyl]carbamoyl}acetic acid
Traditional Name2-[cyano(phenyl)methylcarbamoyl]acetic acid
SMILESOC(=O)CC(=O)NC(C#N)C1=CC=CC=C1
InChI IdentifierInChI=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)
InChI KeyWMOFHAQITVHGSC-UHFFFAOYSA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • 1,3-dicarbonyl compound
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Carbonitrile
  • Nitrile
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.23 g/LALOGPS
logP0.66ALOGPS
logP0.56ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)2.34ChemAxon
pKa (Strongest Basic)-6.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area90.19 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.13 m³·mol⁻¹ChemAxon
Polarizability20.93 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-3900000000-5637aa4dbcf16d7e30e6Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-014i-5920000000-152f8ff5de5f9fbfe149Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lr-1970000000-cd0ecae1647ecced1f8eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-1900000000-60286e14c3f4617c9db8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fur-6900000000-afb333d63298d720ac3eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-2890000000-c1244842af03a87d4f9fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05gi-3910000000-2d6a95c74127c994be92Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-005c-9700000000-a4fca65802b44244e97bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uxs-0920000000-7da79dc605409d13e8efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pbc-9700000000-8d7702a403ad2a346379Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-9600000000-d2dfb48523428d22c5e6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0910000000-9bc316977f5965a8eef9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-a4c52c336853a00546f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9700000000-c4772d1c5a52fd6bec82Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0034911
FooDB IDFDB013492
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013795
ChEBI IDNot Available
PubChem Compound ID131751637
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.