Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60893410

Structure

InChI Key VOKIUIIBMBYXNU-UHFFFAOYSA-N
Smiles COC(=O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F
InChI
InChI=1S/C8H4F12O4/c1-22-3(21)4(10,11)2(9)23-6(14,15)5(12,13)7(16,17)24-8(18,19)20/h2H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H4F12O4
Molecular Weight 391.99
AlogP 3.46
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 44.76
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 958445-54-0
NORMAN SUSDAT