Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID30880190

Structure

InChI Key ZBVFRKIRSUMGIK-UHFFFAOYSA-N
Smiles [Na+].[Na+].OP(O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChI
InChI=1S/C7H5F12O4P/c8-2(9)4(12,13)6(16,17)7(18,19)5(14,15)3(10,11)1-23-24(20,21)22/h2H,1H2,(H2,20,21,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5F12O4P1
Molecular Weight 411.97
AlogP 3.54
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 66.76
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 3107-32-2
NORMAN SUSDAT