Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10881286

Structure

InChI Key CZHAQBXHTVRAAA-UHFFFAOYSA-N
Smiles COC(=O)C(CC=C)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C10H8F10O2/c1-3-4-6(5(21)22-2,9(15,16)17)7(11,12)8(13,14)10(18,19)20/h3H,1,4H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H8F10O2
Molecular Weight 350.04
AlogP 4.12
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 83846-71-3
NORMAN SUSDAT
PubChem 3019400
ChemSpider 2286623.0