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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:18 UTC
Update Date2019-07-23 06:10:29 UTC
HMDB IDHMDB0032175
Secondary Accession Numbers
  • HMDB32175
Metabolite Identification
Common NameN-Benzoylanthranilic acid
DescriptionN-Benzoylanthranilic acid is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
Structure
Data?1563862229
Synonyms
ValueSource
2'-CarboxybenzanilideChEBI
2-(benzoylamino)Benzoic acidChEBI
Dianthramid bChEBI
O-Benzamidobenzoic acidChEBI
N-BenzoylanthranilateGenerator
2-(benzoylamino)BenzoateGenerator
O-BenzamidobenzoateGenerator
2-(benzoylamino)-Benzoic acidHMDB
2-benzamido-Benzoic acidHMDB
2-Benzamidobenzoic acidHMDB
2-benzoylamino-Benzoic acidHMDB
2-[(Phenylcarbonyl)amino]benzoic acidHMDB
Chemical FormulaC14H11NO3
Average Molecular Weight241.242
Monoisotopic Molecular Weight241.073893223
IUPAC Name2-benzamidobenzoic acid
Traditional NameN-benzoylanthranilic acid
CAS Registry Number579-93-1
SMILES
OC(=O)C1=CC=CC=C1NC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C14H11NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)
InChI KeyWXVLIIDDWFGYCV-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as n-phenylbenzamides. These are benzamides that are N-linked to a phenyl group via the carboxamide group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzamides
Direct ParentN-phenylbenzamides
Alternative Parents
Substituents
  • N-phenylbenzamide
  • N-arylamide
  • Aminobenzoic acid or derivatives
  • Aminobenzoic acid
  • Benzoic acid
  • Benzoic acid or derivatives
  • Benzoyl
  • Vinylogous amide
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP3.54Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.086 g/LALOGPS
logP2.64ALOGPS
logP3.37ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)3.55ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity68.85 m³·mol⁻¹ChemAxon
Polarizability24.62 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-1920000000-aaa2efac46d26dcd6461JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0ab9-5980000000-804ec3cb2b629577ae74JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-0290000000-ef9cf1e496343a11693aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0940000000-b499f0d61e231d2b8789JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-3900000000-4f944d164c08efc8b233JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0005-0970000000-c1d8a7abfb90fa3e8947JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1910000000-6e7f464d1ca47208d503JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ou-9700000000-45f38e844f05c5e5c299JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009016
KNApSAcK IDC00007559
Chemspider ID61757
KEGG Compound IDC03141
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound68482
PDB IDNot Available
ChEBI ID50037
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .