Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2SH42J49JW
EPA CompTox DTXSID60184456

Structure

InChI Key DRLDSHOYANTUND-UHFFFAOYSA-N
Smiles CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C11H5F17O2/c1-2-30-3(29)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H5F17O2
Molecular Weight 492.0
AlogP 5.56
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 26.3
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 30377-52-7
NORMAN SUSDAT
FDA SRS 2SH42J49JW
PubChem 121681
ChemSpider 108571.0