Record Information
Version1.0
Creation date2011-09-21 00:27:51 UTC
Update date2015-07-21 06:57:38 UTC
Primary IDFDB023309
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameFormylanthranilic acid
DescriptionFormylanthranilic acid, also known as N-formylanthranilate or 2-(formylamino)-benzoate, belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. Formylanthranilic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Formylanthranilic acid exists in all living species, ranging from bacteria to humans.
CAS Number3342-77-6
Structure
Thumb
Synonyms
SynonymSource
2-(Formylamino)-benzoic acidChEBI
2-(Formylamino)benzoic acidChEBI
N-FormylanthranilateKegg
2-(Formylamino)-benzoateGenerator
2-(Formylamino)benzoateGenerator
N-Formylanthranilic acidGenerator
FormylanthranilateGenerator
2-FormamidobenzoateHMDB
2-Formamidobenzoic acidHMDB
2-(formylamino)benzoatehmdb
2-(formylamino)benzoic acidhmdb
2-formamidobenzoatehmdb
2-formamidobenzoic acidhmdb
Predicted Properties
PropertyValueSource
Water Solubility2.33 g/LALOGPS
logP0.28ALOGPS
logP1.47ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)3.57ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity43.69 m³·mol⁻¹ChemAxon
Polarizability15.48 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H7NO3
IUPAC name2-formamidobenzoic acid
InChI IdentifierInChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)
InChI KeyLLLPDUXGHXIXIW-UHFFFAOYSA-N
Isomeric SMILESOC(=O)C1=CC=CC=C1NC=O
Average Molecular Weight165.1461
Monoisotopic Molecular Weight165.042593095
Classification
Description Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acids
Alternative Parents
Substituents
  • Benzoic acid
  • Benzoyl
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSFormylanthranilic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01bj-3900000000-9359f0773784c94dc776Spectrum
Predicted GC-MSFormylanthranilic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-7960000000-dd39f16e2a1279ad2b63Spectrum
Predicted GC-MSFormylanthranilic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSFormylanthranilic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-0900000000-f402423360f439c1a1fcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0079-1900000000-a6897d7febc033f7e74bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udu-9500000000-1ebc617a67faf6913fe6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03mi-4900000000-47ee6a3d468446d91b57Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-8900000000-5bd0ef099bf7ad040444Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9200000000-9a2518d529a9a3e06c4dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-e0f009f502e6b92e8df9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-0900000000-b0db1c60ca5f43e28739Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-5900000000-cf160a89115b4a28e6e8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-3900000000-6bdc8d3e8e4d7dce8972Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9300000000-55e89d8092accc947316Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-2acafd816eca326aee0bSpectrum
NMRNot Available
ChemSpider ID91624
ChEMBL IDCHEMBL1213015
KEGG Compound IDC05653
Pubchem Compound ID101399
Pubchem Substance IDNot Available
ChEBI ID18410
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB04089
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID46205
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
Pathways
NameSMPDB LinkKEGG Link
Tryptophan MetabolismSMP00063 map00380
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference