ContaminantDB: 2-succinylbenzoate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-27 01:45:11 UTC

Update Date

2016-11-09 01:22:34 UTC

Accession Number

CHEM041924

Identification

Common Name

2-succinylbenzoate

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
2-(3-Carboxypropionyl)benzoic acid	ChEBI
2-SUCCINYLBENZOATE	ChEBI
4-(2'-Carboxyphenyl)-4-oxobutyric acid	ChEBI
O-Succinylbenzoic acid	ChEBI
Succinylbenzoate	ChEBI
2-(3-Carboxypropionyl)benzoate	Generator
2-SUCCINYLBENZOic acid	Generator
4-(2'-Carboxyphenyl)-4-oxobutyrate	Generator
Succinylbenzoic acid	Generator
O-Succinylbenzoate	ChEBI, KEGG

Chemical Formula

C₁₁H₁₀O₅

Average Molecular Mass

222.194 g/mol

Monoisotopic Mass

222.053 g/mol

CAS Registry Number

Not Available

IUPAC Name

2-(3-carboxypropanoyl)benzoic acid

Traditional Name

O-succinylbenzoate

SMILES

OC(=O)CCC(=O)C1=C(C=CC=C1)C(O)=O

InChI Identifier

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)

InChI Key

YIVWQNVQRXFZJB-UHFFFAOYSA-N

Chemical Taxonomy

Description

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 Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Butyrophenone
Benzoic acid or derivatives
Benzoic acid
Benzoyl
Aryl alkyl ketone
Gamma-keto acid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Keto acid
Benzenoid
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

dicarboxylic acid (CHEBI:44788 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.56 g/L	ALOGPS
logP	0.87	ALOGPS
logP	1.01	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.42	ChemAxon
pKa (Strongest Basic)	-7.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	54.61 m³·mol⁻¹	ChemAxon
Polarizability	21.23 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0590000000-852b41c075a2f3673677	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1930000000-74242e299c1efe8e7cde	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053r-3900000000-8a860f760912ebe7688d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0590000000-2029d0b8fdb139223f02	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0kk9-0940000000-25652eda070ac9fee146	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a7i-3910000000-7e5a38de6b3824bb2a46	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0970000000-c01c8dd3daf408904029	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a5i-1910000000-952ab73fd1c5b9cd4d9e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-2900000000-ec509913282ae0721a9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0920000000-180b7cab9d19657ef54f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0560-2900000000-2823bb6b38cd51325b24	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0059-9700000000-879529211d2d7bab79a5	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB02251

HMDB ID

HMDB0304087

FooDB ID

FDB030362

Phenol Explorer ID

Not Available

KNApSAcK ID

C00000743

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

ECMDB20051

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2-succinylbenzoate (CHEM041924)

Structure for CHEM041924: 2-succinylbenzoate