Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60867090

Structure

InChI Key IHJLODXRSVOCFK-UHFFFAOYSA-N
Smiles O=COCC1CC2C3CCC(C3)C2C1
InChI
InChI=1S/C12H18O2/c13-7-14-6-8-3-11-9-1-2-10(5-9)12(11)4-8/h7-12H,1-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18O2
Molecular Weight 194.13
AlogP 2.23
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 64644-32-2
NORMAN SUSDAT
PubChem 115843
ChemSpider 103598.0