Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50987493

Structure

InChI Key VFUFLBSJNLHZJW-UHFFFAOYSA-N
Smiles O=C(OC)C1CCC2C3CCC(C3)C12
InChI
InChI=1/C12H18O2/c1-14-12(13)10-5-4-9-7-2-3-8(6-7)11(9)10/h7-11H,2-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18O2
Molecular Weight 194.13
AlogP 2.23
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 68039-79-2
NORMAN SUSDAT
PubChem 109136