Showing metabocard for m-Chlorohippuric acid (BMDB0001309)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:43:55 UTC
Update Date2020-04-22 15:07:34 UTC
BMDB IDBMDB0001309
Secondary Accession Numbers
  • BMDB01309
Metabolite Identification
Common Namem-Chlorohippuric acid
Descriptionm-Chlorohippuric acid, also known as m-chlorohippate, belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine. Based on a literature review a small amount of articles have been published on m-Chlorohippuric acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
m-ChlorohippateGenerator
m-Chlorohippic acidGenerator
3-Chlorohippuric acidChEMBL, HMDB
3-ChlorohippateGenerator, HMDB
3-Chlorohippic acidGenerator, HMDB
(3-chloro-benzoylamino)-Acetic acidHMDB
(3-chlorobenzoylamino)Acetic acidHMDB
m-ChlorohippurateHMDB
N-(3-Chlorobenzoyl)glycineHMDB
2-{[(3-chlorophenyl)(hydroxy)methylidene]amino}acetateGenerator, HMDB
Chemical FormulaC9H8ClNO3
Average Molecular Weight213.618
Monoisotopic Molecular Weight213.019270834
IUPAC Name2-[(3-chlorophenyl)formamido]acetic acid
Traditional Namem-chlorohippuric acid
CAS Registry Number57728-59-3
SMILES
OC(=O)CNC(=O)C1=CC(Cl)=CC=C1
InChI Identifier
InChI=1S/C9H8ClNO3/c10-7-3-1-2-6(4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)
InChI KeyICYUIIJXZHPESK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentHippuric acids
Alternative Parents
Substituents
  • Hippuric acid
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid or derivatives
  • Halobenzoic acid or derivatives
  • 3-halobenzoic acid or derivatives
  • Benzoyl
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.97ALOGPS
logP1.13ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.19ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity50.92 m³·mol⁻¹ChemAxon
Polarizability19.82 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0001309
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022545
KNApSAcK IDNot Available
Chemspider ID435
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6149
PubChem Compound448
PDB IDNot Available
ChEBI ID613377
References
Synthesis ReferenceTaboada, J.; Pavon, A.; Cetina, R. Synthesis of substituted hippuric acids and ir spectra of the intermediate amidoalcohols. Revista de la Sociedad Quimica de Mexico (1975), 19(1), 10-12.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available