Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110450
Identification
Name: 2,3-dihydroxybenzoate
Description:Not Available
Structure
Thumb
Synonyms:
  • 2,3-dihydroxybenzoic acid
  • 3-hydroxysalicylate
  • catechol-3-carboxylate
  • 2-pyrocatechuate
Chemical Formula: C7H5O4
Average Molecular Weight: 154.026608681
Monoisotopic Molecular Weight: 154.026608681
InChI Key: GLDQAMYCGOIJDV-UHFFFAOYSA-M
InChI: InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)/p-1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:C(C1(=CC=CC(=C1O)O))([O-])=O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. These are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
Kingdom Organic compounds
Super ClassBenzenoids
Class Benzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct Parent Hydroxybenzoic acid derivatives
Alternative Parents
Substituents
  • Hydroxybenzoic acid
  • Benzoic acid
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Phenoxide
  • Vinylogous acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Organic anion
  • Aromatic homomonocyclic compound
Molecular Framework Aromatic homomonocyclic compounds
External Descriptors
  • dihydroxybenzoate (CHEBI:36654)
  • a catechol, an aromatic carboxylate (2-3-DIHYDROXYBENZOATE)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass153.1117ChemAxon
logP-0.5387ChemAxon
H-bond acceptors4ChemAxon
H-bond donors2ChemAxon
Rotatable bonds1ChemAxon
PSA80.5900ChemAxon
RO5 violations0ChemAxon
RO3 violations2ChemAxon
Refractivity35.5050ChemAxon
Atoms16ChemAxon
Rings1ChemAxon
Heavy atoms11ChemAxon
Hydrogen atoms5ChemAxon
Heteroatoms4ChemAxon
N/O atoms4ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers0ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers0ChemAxon
Stereo double bonds0ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds0ChemAxon
Undefined stereo double bonds 0ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
Spectra
Spectra: Not Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
PseudoCyc2-3-DIHYDROXYBENZOATE