Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110087
Identification
Name: 2-succinylbenzoate
Description:Not Available
Structure
Thumb
Synonyms:
  • o-succinyl-benzoate
  • 2-succinyl-benzoate
  • o-succinylbenzoate
  • 4-(2-carboxyphenyl)-4-oxobutanoate
Chemical Formula: C11H8O5
Average Molecular Weight: 222.0528234315
Monoisotopic Molecular Weight: 222.0528234315
InChI Key: YIVWQNVQRXFZJB-UHFFFAOYSA-L
InChI: InChI=1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)/p-2
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:C1(C=CC(C(=O)[O-])=C(C=1)C(=O)CCC(=O)[O-])
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
Kingdom Organic compounds
Super ClassOrganic oxygen compounds
Class Organooxygen compounds
Sub ClassCarbonyl compounds
Direct Parent Alkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Butyrophenone
  • Benzoic acid or derivatives
  • Benzoic acid
  • Aryl alkyl ketone
  • Benzoyl
  • Gamma-keto acid
  • Monocyclic benzene moiety
  • Benzenoid
  • Dicarboxylic acid or derivatives
  • Keto acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic oxide
  • Hydrocarbon derivative
  • Organic anion
  • Aromatic homomonocyclic compound
Molecular Framework Aromatic homomonocyclic compounds
External Descriptors
  • dicarboxylic acid dianion (CHEBI:18325)
  • a small molecule (O-SUCCINYLBENZOATE)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass220.1774ChemAxon
logP-1.2371ChemAxon
H-bond acceptors5ChemAxon
H-bond donors0ChemAxon
Rotatable bonds5ChemAxon
PSA97.3300ChemAxon
RO5 violations0ChemAxon
RO3 violations3ChemAxon
Refractivity51.0970ChemAxon
Atoms24ChemAxon
Rings1ChemAxon
Heavy atoms16ChemAxon
Hydrogen atoms8ChemAxon
Heteroatoms5ChemAxon
N/O atoms5ChemAxon
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
PseudoCycO-SUCCINYLBENZOATE