Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40947445

Structure

InChI Key KBQKRKYMBMMZIS-UHFFFAOYSA-N
Smiles O1CC(C)(C)C(OC1C=2C=CC=CC2)C(C)C
InChI
InChI=1/C15H22O2/c1-11(2)13-15(3,4)10-16-14(17-13)12-8-6-5-7-9-12/h5-9,11,13-14H,10H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H22O2
Molecular Weight 234.16
AlogP 3.78
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 18.46
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 24571-18-4
NORMAN SUSDAT
PubChem 91198