Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50379899

Structure

InChI Key UZNPGWWLKHTVQQ-UHFFFAOYSA-N
Smiles FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C=C
InChI
InChI=1S/C12H7F15O2/c1-2-5(28)29-4-3-6(13,14)8(16,17)10(20,21)9(18,19)7(15,11(22,23)24)12(25,26)27/h2H,1,3-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H7F15O2
Molecular Weight 468.02
AlogP 5.48
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 26.3
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 50836-65-2
NORMAN SUSDAT
PubChem 2776220
ChemSpider 2056541.0