Showing Compound O-Quinone (FDB004549)

Record Information

Version

1.0

Creation date

2010-04-08 22:06:17 UTC

Update date

2019-11-26 03:00:05 UTC

Primary ID

FDB004549

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

O-Quinone

Description

1,2-Benzoquinone, also known as catechol quinone or O-quinone, 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. 1,2-Benzoquinone has been detected, but not quantified in, several different foods, such as teas (Camellia sinensis), red tea, milk (cow), black tea, and green tea. This could make 1,2-benzoquinone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1,2-Benzoquinone.

CAS Number

583-63-1

Structure

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

Synonyms

Synonym	Source
2-Benzoquinone	ChEBI
3,5-Cyclohexadiene-1,2-dione	ChEBI
Catechol quinone	ChEBI
Cyclohexa-3,5-diene-1,2-dione	ChEBI
O-Benzoquinone	ChEBI
O-Quinone	ChEBI
Ortho-benzoquinone	ChEBI
3,5-Cyclohexadiene-1,2-dione (9ci)	HMDB
benzo-1,2-Quinone	HMDB
1,2-Benzoquinone	KEGG
Benzo-1,2-quinone	biospider
Ortho-Benzoquinone	biospider

Predicted Properties

Property	Value	Source
Water Solubility	16.1 g/L	ALOGPS
logP	0.86	ALOGPS
logP	1.33	ChemAxon
logS	-0.83	ALOGPS
pKa (Strongest Basic)	-8.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	31.18 m³·mol⁻¹	ChemAxon
Polarizability	9.73 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C6H4O2

IUPAC name

cyclohexa-3,5-diene-1,2-dione

InChI Identifier

InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H

InChI Key

WOAHJDHKFWSLKE-UHFFFAOYSA-N

Isomeric SMILES

O=C1C=CC=CC1=O

Average Molecular Weight

108.0948

Monoisotopic Molecular Weight

108.021129372

Classification

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
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

benzoquinone (CHEBI:17253 )
a small molecule (CPD-385 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	O-Quinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0pb9-9500000000-1a07fadb8f28ea959a28	Spectrum
Predicted GC-MS	O-Quinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-4fb61a2d97ea508989e9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-13ff869a1a7e1a44c970	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pb9-9700000000-fc958adc5ffed240f9c2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-62ea0dd9303aae554ccd	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1900000000-9766b1b7668b7abc65ba	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gb9-9000000000-4b9fa2e26f51e3c17bd1	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-59076600ed27ef7ff1ad	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1900000000-03f8747e1c9926da750a	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9000000000-67fb84b6bf182032b41d	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a59-7900000000-f5250ef56d23d42dfc73	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ue9-9100000000-8398e0fee857c36bfc0c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9000000000-a7b4f3fc126101b3970d	2021-09-24	View Spectrum