Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10916148

Structure

InChI Key WBQWMDBLUQLXSV-UHFFFAOYSA-N
Smiles O=C1OC(CC2=CCC(CC2)C(C)C)CC1
InChI
InChI=1/C14H22O2/c1-10(2)12-5-3-11(4-6-12)9-13-7-8-14(15)16-13/h3,10,12-13H,4-9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H22O2
Molecular Weight 222.16
AlogP 3.46
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 94201-08-8
NORMAN SUSDAT
PubChem 3023978