Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3GA978VBJ6
EPA CompTox DTXSID10162284

Structure

InChI Key PIXLZMHERIHLJL-UHFFFAOYSA-N
Smiles OC(C1CC1)C1CC1
InChI
InChI=1S/C7H12O/c8-7(5-1-2-5)6-3-4-6/h5-8H,1-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O1
Molecular Weight 112.09
AlogP 1.17
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 20.23
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 14300-33-5
NORMAN SUSDAT
FDA SRS 3GA978VBJ6
PubChem 84336
ChemSpider 76078.0