Showing metabocard for 1,2-Cyclohexanedione (BMDB0109658)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-05-05 15:49:19 UTC
Update Date2020-05-05 18:38:58 UTC
BMDB IDBMDB0109658
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2-Cyclohexanedione
Description1,2-Cyclohexanedione, also known as cyclohexan-1,2-dione or 1,2-dioxocyclohexane, belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. 1,2-Cyclohexanedione exists in all living organisms, ranging from bacteria to humans. Based on a literature review a significant number of articles have been published on 1,2-Cyclohexanedione.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1,2-CyclohexadioneChEBI
1,2-DioxocyclohexaneChEBI
Cyclohexan-1,2-dioneChEBI
1,2-CYCLOHEXANEDIONE,ketone formHMDB
2-Hydroxy-2-cyclohexen-1-oneHMDB
Cyclohexane-1,2-dioneHMDB
CyclohexanecarbonitrileHMDB
1,2-CyclohexanedioneChEBI
Chemical FormulaC6H8O2
Average Molecular Weight112.1265
Monoisotopic Molecular Weight112.0524295
IUPAC Namecyclohexane-1,2-dione
Traditional Name1,2-cyclohexanedione
CAS Registry NumberNot Available
SMILES
O=C1CCCCC1=O
InChI Identifier
InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2
InChI KeyOILAIQUEIWYQPH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclic ketones
Alternative Parents
Substituents
  • Cyclic ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.77ALOGPS
logP1.33ChemAxon
logS-0.45ALOGPS
pKa (Strongest Acidic)16.9ChemAxon
pKa (Strongest Basic)-8.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity28.99 m³·mol⁻¹ChemAxon
Polarizability11.31 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0031344
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003408
KNApSAcK IDNot Available
Chemspider ID12465
KEGG Compound IDC06105
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1,2-Cyclohexanedione
METLIN IDNot Available
PubChem Compound13006
PDB IDNot Available
ChEBI ID41674
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available