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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:20:03 UTC
Update Date2019-07-23 06:13:49 UTC
HMDB IDHMDB0033589
Secondary Accession Numbers
  • HMDB33589
Metabolite Identification
Common NameEthyl 2-aminobenzoate
DescriptionEthyl 2-aminobenzoate is found in citrus. Ethyl 2-aminobenzoate is a flavouring ingredient. Ethyl 2-aminobenzoate is present in orange juice, orange peel and concord grape.
Structure
Data?1563862429
Synonyms
ValueSource
2-(Ethoxycarbonyl)anilineHMDB
2-Aminobenzoic acid ethyl esterHMDB
2-Aminobenzoic acid, ethyl esterHMDB
2-CarboethoxyanilineHMDB
Anthranilic acid, ethyl esterHMDB
Anthranilic acid, ethyl ester (6ci,7ci,8ci)HMDB
Benzoic acid, 2-amino-, ethyl esterHMDB
Benzoic acid, O-amino-, ethyl esterHMDB
Ethyl anthranilateHMDB
Ethyl O-aminobenzoateHMDB
FEMA 2421HMDB
O-(Ethoxycarbonyl)anilineHMDB
Chemical FormulaC9H11NO2
Average Molecular Weight165.1891
Monoisotopic Molecular Weight165.078978601
IUPAC Nameethyl 2-aminobenzoate
Traditional Nameethyl 2-aminobenzoate
CAS Registry Number87-25-2
SMILES
CCOC(=O)C1=CC=CC=C1N
InChI Identifier
InChI=1S/C9H11NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2,10H2,1H3
InChI KeyTWLLPUMZVVGILS-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Benzoate ester
  • Aminobenzoic acid or derivatives
  • Benzylether
  • Substituted aniline
  • Benzoyl
  • Aniline
  • Primary aromatic amine
  • Vinylogous amide
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point13 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP2.57Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.82 g/LALOGPS
logP1.95ALOGPS
logP2.15ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)19.4ChemAxon
pKa (Strongest Basic)2.16ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.53 m³·mol⁻¹ChemAxon
Polarizability17.55 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-5900000000-93092db3cfda9502465fJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-5900000000-93092db3cfda9502465fJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-2900000000-c63fe5fcae725bb84646JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-000i-0290000000-343c52391942cb7c0f2bJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-00di-1911000000-d9aa52a8aababe9fb850JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-0900000000-dc54fffc23390e4d8bd5JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00xr-2900000000-fb8eef570a236ab3fc5fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0g2c-9300000000-905e3245525fe407e8e3JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2900000000-8670ab8bf9198bb0fc83JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0296-6900000000-16da7537d83e037559b3JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-bee4985e963f8c32e0bcJSpectraViewer | 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 IDFDB011666
KNApSAcK IDNot Available
Chemspider ID21106112
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6877
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .