CYH

CYCLOHEXANONE

Created: 1999-07-08
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count17
Chiral Atom Count0
Bond Count17
Aromatic Bond Count0
2D diagram of CYH
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Chemical Component Summary

NameCYCLOHEXANONE
Systematic Name (OpenEye OEToolkits)cyclohexanone
FormulaC6 H10 O
Molecular Weight98.143
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C1CCCCC1
SMILESCACTVS3.341O=C1CCCCC1
SMILESOpenEye OEToolkits1.5.0C1CCC(=O)CC1
Canonical SMILESCACTVS3.341 O=C1CCCCC1
Canonical SMILESOpenEye OEToolkits1.5.0 C1CCC(=O)CC1
InChIInChI1.03 InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2
InChIKeyInChI1.03 JHIVVAPYMSGYDF-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB02060 
NameCyclohexanone
Groups experimental
DescriptionCyclohexanone (also known as oxocyclohexane, pimelic ketone, ketohexamethylene, cyclohexyl ketone or ketocyclohexane) is a six-carbon cyclic molecule with a ketone functional group. It is a colorless, oily liquid with an acetone-like smell.
SynonymsCyclohexanone
Categories
  • Cyclohexanes
  • Cycloparaffins
  • Ketones
CAS number108-94-1

Drug Targets

NameTarget SequencePharmacological ActionActions
Pentaerythritol tetranitrate reductaseMSAEKLFTPLKVGAVTAPNRVFMAPLTRLRSIEPGDIPTPLMGEYYRQRA...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 7967
ChEMBL CHEMBL18850
ChEBI CHEBI:17854
CCDC/CSD VUPREE, LASKOH, GOWTIV, SEHJAS, PURLEV, ZZZWGK03, OHAFOT, FOPWUD, CAQKAG, ZZZWGK01, NIWCUR, WUCHEH, PIWNOY, CAQJUZ, SEYRUJ, ZARZAV, GANRIX, VEVROD, SEHYEM, REKMOJ, DANSEQ, ZZZWGK04, DUJYUE, PAJTID, UWEHEM, KAWRIN
COD 7211799, 7207485, 7214895, 2206542