Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7C7447HL4B
EPA CompTox DTXSID00867296

Structure

InChI Key GSDQPHZCCNYHEF-UHFFFAOYSA-N
Smiles CC1CC(CO)CC(=C1)C
InChI
InChI=1S/C9H16O/c1-7-3-8(2)5-9(4-7)6-10/h3,7,9-10H,4-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H16O1
Molecular Weight 140.12
AlogP 1.97
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.23
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 67634-16-6
NORMAN SUSDAT
FDA SRS 7C7447HL4B
PubChem 106742
ChemSpider 96074.0