Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80379882

Structure

InChI Key LZKRGSPBGVICLV-UHFFFAOYSA-N
Smiles CC(=C)C(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C12H11F11O3/c1-5(2)7(25)26-4-6(24)3-8(13,14)10(16,17)9(15,11(18,19)20)12(21,22)23/h6,24H,1,3-4H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H11F11O3
Molecular Weight 412.05
AlogP 3.96
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 46.53
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 16083-79-7
NORMAN SUSDAT
PubChem 2776198
ChemSpider 2056519.0