Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60241038

Structure

InChI Key VULZZNWKMGTYEE-UHFFFAOYSA-N
Smiles CCCCC(=O)Oc1ccc(CCC(=O)C)cc1
InChI
InChI=1S/C15H20O3/c1-3-4-5-15(17)18-14-10-8-13(9-11-14)7-6-12(2)16/h8-11H,3-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H20O3
Molecular Weight 248.14
AlogP 3.3
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 43.37
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 94202-15-0
NORMAN SUSDAT
PubChem 3024018
ChemSpider 2290046.0