ContaminantDB: 3-(2-propenoic acid)-o-benzoquinone

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:45:42 UTC

Update Date

2016-11-09 01:22:34 UTC

Accession Number

CHEM041944

Identification

Common Name

3-(2-propenoic acid)-o-benzoquinone

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(3,4-Dioxocyclohexa-1,5-dien-1-yl)prop-2-enoic acid	Generator
3-(2-Propenoate)-O-benzoquinone	Generator

Chemical Formula

C₉H₅O₄

Average Molecular Mass

177.136 g/mol

Monoisotopic Mass

177.019 g/mol

CAS Registry Number

Not Available

IUPAC Name

3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoate

Traditional Name

3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoate

SMILES

[O-]C(=O)C=CC1=CC(=O)C(=O)C=C1

InChI Identifier

InChI=1S/C9H6O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/p-1

InChI Key

QPYQKHOKNCVKGE-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as o-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 2-positions, respectively.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

O-benzoquinones

Alternative Parents

Substituents

O-benzoquinone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Organic anion
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

a phenylpropanoid (CPD-8094 )

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	2.4 g/L	ALOGPS
logP	0.41	ALOGPS
logP	1.14	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	4.13	ChemAxon
pKa (Strongest Basic)	-9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	74.27 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	58.26 m³·mol⁻¹	ChemAxon
Polarizability	15.91 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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, Negative	splash10-004i-0900000000-61e2706b3151a9423213	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0059-0900000000-b32171ec865a9f630b86	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a59-2900000000-512ef4ed5e8f867a5af5	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

Not Available

HMDB ID

HMDB0304105

FooDB ID

FDB030392

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

25202743

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

3-(2-propenoic acid)-o-benzoquinone (CHEM041944)

Structure for CHEM041944: 3-(2-propenoic acid)-o-benzoquinone