Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8044969

Structure

InChI Key OVAULROCPRKKJF-UHFFFAOYSA-N
Smiles COC(=O)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)=C(F)F
InChI
InChI=1S/C9H3F13O4/c1-24-4(23)5(13,14)8(19,20)26-6(15,7(16,17)18)9(21,22)25-3(12)2(10)11/h1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H3F13O4
Molecular Weight 421.98
AlogP 4.28
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 44.76
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 63863-43-4
NORMAN SUSDAT
PubChem 94610
ChemSpider 85373.0