Keyword(s): Human Metabolites
Molecule Category Free-form
UNII KKE2YC4W5Z
EPA CompTox DTXSID00239111

Structure

InChI Key KOXLMFVJUQQBIY-UHFFFAOYSA-N
Smiles CCCCOC(=O)CCCOc1c(C)cc(Cl)cc1
InChI
InChI=1S/C15H21ClO3/c1-3-4-9-19-15(17)6-5-10-18-14-8-7-13(16)11-12(14)2/h7-8,11H,3-6,9-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H21Cl1O3
Molecular Weight 284.12
AlogP 4.15
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 35.53
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 92699-90-6
NORMAN SUSDAT
FDA SRS KKE2YC4W5Z
PubChem 3022019
ChemSpider 2288606.0