METHYL N-ACETYLANTHRANILATE (CHEM006489)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:14:24 UTC
Update Date2026-03-31 22:32:16 UTC
Accession NumberCHEM006489
Identification
Common NameMETHYL N-ACETYLANTHRANILATE
ClassSmall Molecule
DescriptionMethyl n-acetylanthranilate is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Methyl N-acetylanthranilic acidGenerator
2-(Acetylamino)-benzoic acidHMDB
2-Acetylaminobenzoic acid, methyl esterHMDB
Anthranilic acid, N-acetyl-, methyl esterHMDB
Anthranilic acid, N-acetyl-, methyl ester (8ci)HMDB
Benzoic acid, 2-(acetylamino)-, methyl esterHMDB
Methyl 2-(acetylamino)benzoateHMDB
Methyl N-acetoanthranilateHMDB
N-Acetyl methyl anthranilateHMDB
N-AcetylanthranilateHMDB
N-Acetylanthranilic acidHMDB
N-[2-(Methoxycarbonyl)phenyl]ethanimidateHMDB
Chemical FormulaC10H11NO3
Average Molecular Mass193.199 g/mol
Monoisotopic Mass193.074 g/mol
CAS Registry Number2719-08-6
IUPAC Namemethyl 2-acetamidobenzoate
Traditional Namemethyl 2-acetamidobenzoate
SMILESCOC(=O)C1=CC=CC=C1NC(C)=O
InChI IdentifierInChI=1S/C10H11NO3/c1-7(12)11-9-6-4-3-5-8(9)10(13)14-2/h3-6H,1-2H3,(H,11,12)
InChI KeyUYQKZKVNYKOXHG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentAcylaminobenzoic acid and derivatives
Alternative Parents
Substituents
  • Acylaminobenzoic acid or derivatives
  • Acetanilide
  • Benzoate ester
  • N-acetylarylamine
  • Anilide
  • Benzoyl
  • N-arylamide
  • Acetamide
  • Vinylogous amide
  • Methyl ester
  • Carboxamide group
  • Carboxylic acid ester
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • 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 Solubility0.99 g/LALOGPS
logP1.46ALOGPS
logP1.86ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)12.55ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.4 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity52.95 m³·mol⁻¹ChemAxon
Polarizability19.74 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, Positivesplash10-0h4o-3900000000-09aca43ca7b5c7498a3dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f6x-0900000000-eaba09e4747037493071Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-40469fdcb699f98f8852Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v4l-5900000000-db1d6b704d93ee53a7daSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-5cf8c42a1b494186c472Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f6x-1900000000-2015760075b0b9e10b4dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-5900000000-94832726fcf935953d5eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kf-0900000000-67f5fba599ea1a0c3abdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-3900000000-c46cc8ef09860e69aaa4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9500000000-24e3fde64de6865b6906Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0h93-0900000000-21e3e7f12cb00ab0491fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-f34df9b62ded49695d45Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00xu-7900000000-bd6d6709de93fba62d53Spectrum
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 IDHMDB0032388
FooDB IDFDB009808
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID16658
ChEBI ID16803
PubChem Compound ID17623
Kegg Compound IDC06332
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. EAFUS: Everything Added to Food in the United States.