Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00335703

Structure

InChI Key JHROQORAJUWVCD-UHFFFAOYSA-N
Smiles COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C8H3F13O2/c1-23-2(22)3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H3F13O2
Molecular Weight 377.99
AlogP 3.9
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 14312-89-1
NORMAN SUSDAT
PubChem 526471
ChemSpider 458971.0