Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10240137

Structure

InChI Key XBSLEPDQBBJDSJ-UHFFFAOYSA-N
Smiles COC(=O)c1ccc(OC(F)(F)C(F)F)cc1
InChI
InChI=1S/C10H8F4O3/c1-16-8(15)6-2-4-7(5-3-6)17-10(13,14)9(11)12/h2-5,9H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H8F4O3
Molecular Weight 252.04
AlogP 2.71
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 35.53
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 93982-47-9
NORMAN SUSDAT
PubChem 3023208
ChemSpider 2289483.0