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Human Metabolome Database Version 3.5

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Showing metabocard for 1,2-Benzoquinone (HMDB12133)

Record Information
Version 3.5
Creation Date 2009-04-06 10:19:46 -0600
Update Date 2013-02-08 17:28:20 -0700
HMDB ID HMDB12133
Secondary Accession Numbers None
Metabolite Identification
Common Name 1,2-Benzoquinone
Description 1,2-Benzoquinone is a reactive electrophile that is an intermediate in benzene metabolism. It is substrate for the enzyme Catechol oxidase (EC 1.10.3.1) and can be generated from the oxidation of catechol. 1,2-Benzoquinone is capable of reacting with blood proteins to produce adducts.
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. 2-Benzoquinone
  2. 3,5-Cyclohexadiene-1,2-dione
  3. 3,5-Cyclohexadiene-1,2-dione (9CI)
  4. Benzo-1,2-quinone
  5. Benzoquinone
  6. Cyclohexa-3,5-diene-1,2-dione
  7. O-Benzoquinone
  8. O-Quinone
  9. Ortho-benzoquinone
Chemical Formula C6H4O2
Average Molecular Weight 108.0948
Monoisotopic Molecular Weight 108.021129372
IUPAC Name cyclohexa-3,5-diene-1,2-dione
Traditional IUPAC Name o-quinone
CAS Registry Number 583-63-1
SMILES O=C1C=CC=CC1=O
InChI Identifier InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H
InChI Key WOAHJDHKFWSLKE-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Aliphatic Homomonocyclic Compounds
Class Benzoquinones
Sub Class N/A
Other Descriptors
  • Aliphatic Homomonocyclic Compounds
  • a small molecule(Cyc)
  • benzoquinone(ChEBI)
Substituents
  • Ketone
Direct Parent Benzoquinones
Ontology
Status Expected and Not Quantified
Origin
  • Endogenous
Biofunction Not Available
Application Not Available
Cellular locations Not Available
Physical Properties
State Solid
Experimental Properties
Property Value Reference
Melting Point Not Available Not Available
Boiling Point Not Available Not Available
Water Solubility Not Available Not Available
LogP Not Available Not Available
Predicted Properties
Property Value Source
LogP 0.86 ALOGPS
LogP 1.33 ChemAxon
LogS -0.83 ALOGPS
pKa (strongest basic) -8.7 ChemAxon
Hydrogen Acceptor Count 2 ChemAxon
Hydrogen Donor Count 0 ChemAxon
Polar Surface Area 34.14 A2 ChemAxon
Rotatable Bond Count 0 ChemAxon
Refractivity 31.18 ChemAxon
Polarizability 9.73 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge 0 ChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations Not Available
Biofluid Locations Not Available
Tissue Location Not Available
Pathways Not Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
DrugBank Metabolite ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID FDB004549
KNApSAcK ID Not Available
Chemspider ID 10941 Link_out
KEGG Compound ID C02351 Link_out
BioCyc ID CPD-385 Link_out
BiGG ID Not Available
Wikipedia Link 1,2-Benzoquinone Link_out
NuGOwiki Link HMDB12133 Link_out
Metagene Link HMDB12133 Link_out
METLIN ID Not Available
PubChem Compound 11421 Link_out
PDB ID Not Available
ChEBI ID 17253 Link_out
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Not Available
General References Not Available