Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50379859

Structure

InChI Key PYOIUKBYPXQLLT-UHFFFAOYSA-N
Smiles OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C12H13F13O/c13-7(14,5-3-1-2-4-6-26)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h26H,1-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H13F13O1
Molecular Weight 420.08
AlogP 5.67
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 20.23
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 161981-35-7
NORMAN SUSDAT
PubChem 2776165
ChemSpider 2056487.0