Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20379861

Structure

InChI Key QJNMSQFOKUQZBA-UHFFFAOYSA-N
Smiles CC(=C)C(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C13H11F13O3/c1-5(2)7(28)29-4-6(27)3-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h6,27H,1,3-4H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H11F13O3
Molecular Weight 462.05
AlogP 4.6
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 46.53
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 86994-47-0
NORMAN SUSDAT
PubChem 2776167
ChemSpider 2056489.0