Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50166089

Structure

InChI Key UWULXAQFAQOSSY-UHFFFAOYSA-N
Smiles CCOC(=O)Cc1ccc(CC(C)C)cc1
InChI
InChI=1S/C14H20O2/c1-4-16-14(15)10-13-7-5-12(6-8-13)9-11(2)3/h5-8,11H,4,9-10H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H20O2
Molecular Weight 220.15
AlogP 2.99
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 15649-02-2
NORMAN SUSDAT
PubChem 85037
ChemSpider 76705.0