Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70885866

Structure

InChI Key SCWUMJVMCMYITJ-UHFFFAOYSA-N
Smiles CC(=O)C1C2CC(C=C2)C1(C)C
InChI
InChI=1S/C11H16O/c1-7(12)10-8-4-5-9(6-8)11(10,2)3/h4-5,8-10H,6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H16O1
Molecular Weight 164.12
AlogP 2.42
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 42370-06-9
NORMAN SUSDAT
PubChem 162511
ChemSpider 142684.0