Record Information
Version1.0
Creation date2010-04-08 22:06:17 UTC
Update date2018-05-29 00:39:45 UTC
Primary IDFDB004549
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameO-Quinone
Description1,2-Benzoquinone, also called ortho-benzoquinone or cyclohexa-3,5-diene-1,2-dione, is a ketone, with formula C6H4O2. It is one of the two isomers of quinone, the other being 1,4-benzoquinone. O-Quinone is found in tea.
CAS Number583-63-1
Structure
Thumb
Synonyms
SynonymSource
2-BenzoquinoneChEBI
3,5-Cyclohexadiene-1,2-dioneChEBI
Catechol quinoneChEBI
Cyclohexa-3,5-diene-1,2-dioneChEBI
O-BenzoquinoneChEBI
O-QuinoneChEBI
Ortho-benzoquinoneChEBI
3,5-Cyclohexadiene-1,2-dione (9ci)HMDB
Benzo-1,2-quinoneHMDB
1,2-Benzoquinonebiospider
Ortho-Benzoquinonebiospider
Predicted Properties
PropertyValueSource
Water Solubility16.1 g/LALOGPS
logP0.86ALOGPS
logP1.33ChemAxon
logS-0.83ALOGPS
pKa (Strongest Basic)-8.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.18 m³·mol⁻¹ChemAxon
Polarizability9.73 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H4O2
IUPAC namecyclohexa-3,5-diene-1,2-dione
InChI IdentifierInChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H
InChI KeyWOAHJDHKFWSLKE-UHFFFAOYSA-N
Isomeric SMILESO=C1C=CC=CC1=O
Average Molecular Weight108.0948
Monoisotopic Molecular Weight108.021129372
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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentO-benzoquinones
Alternative Parents
Substituents
  • O-benzoquinone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
ChemSpider ID10941
ChEMBL IDNot Available
KEGG Compound IDC02351
Pubchem Compound ID11421
Pubchem Substance IDNot Available
ChEBI ID17253
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB12133
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDO-QUINONE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia ID1,2-Benzoquinone
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).