Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50195112

Structure

InChI Key IJJBMVWHWLHEAF-UHFFFAOYSA-N
Smiles COc1cc2c(CCC3(CCCC3)C2=O)cc1
InChI
InChI=1S/C15H18O2/c1-17-12-5-4-11-6-9-15(7-2-3-8-15)14(16)13(11)10-12/h4-5,10H,2-3,6-9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H18O2
Molecular Weight 230.13
AlogP 3.38
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 42281-31-2
NORMAN SUSDAT
PubChem 53919377
ChemSpider 21161288.0