Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40379904

Structure

InChI Key RPDBRTLKDYJCCE-UHFFFAOYSA-N
Smiles CC(=C)C(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C14H11F15O3/c1-5(2)7(31)32-4-6(30)3-8(15,16)10(18,19)12(22,23)11(20,21)9(17,13(24,25)26)14(27,28)29/h6,30H,1,3-4H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H11F15O3
Molecular Weight 512.05
AlogP 5.23
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 46.53
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 16083-81-1
NORMAN SUSDAT
PubChem 2776226
ChemSpider 2056547.0