Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9068039

Structure

InChI Key UQBRZOXCKKBKDU-UHFFFAOYSA-N
Smiles CCCCCCCc1ccc(cc1)C(=O)C
InChI
InChI=1S/C15H22O/c1-3-4-5-6-7-8-14-9-11-15(12-10-14)13(2)16/h9-12H,3-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H22O1
Molecular Weight 218.17
AlogP 4.4
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 17.07
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 37593-03-6
NORMAN SUSDAT
PubChem 98879
ChemSpider 89309.0