Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70344983

Structure

InChI Key KWDVJYLIAJHEOW-UHFFFAOYSA-N
Smiles CCOC(=O)CC(=O)c1cc(F)c(F)c(F)c1F
InChI
InChI=1S/C11H8F4O3/c1-2-18-8(17)4-7(16)5-3-6(12)10(14)11(15)9(5)13/h3H,2,4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H8F4O3
Molecular Weight 264.04
AlogP 2.38
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 43.37
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 94695-50-8
NORMAN SUSDAT
PubChem 600916
ChemSpider 522421.0