Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50868096

Structure

InChI Key PDYPVRXNANFCNW-UHFFFAOYSA-N
Smiles COC(=O)C1OC1(C)C2CC3CC2C=C3
InChI
InChI=1S/C12H16O3/c1-12(10(15-12)11(13)14-2)9-6-7-3-4-8(9)5-7/h3-4,7-10H,5-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O3
Molecular Weight 208.11
AlogP 1.53
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 38.83
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 72175-33-8
NORMAN SUSDAT
PubChem 166246
ChemSpider 145560.0