Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID50881184

Structure

InChI Key MRIACIFWLACMIV-UHFFFAOYSA-N
Smiles [NH4+].[NH4+].OC(COP(=O)([O-])[O-])CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChI
InChI=1/C20H8F35O5P.2H3N/c21-4(22,1-3(56)2-60-61(57,58)59)6(24,25)8(28,29)10(32,33)12(36,37)14(40,41)16(44,45)18(48,49)17(46,47)15(42,43)13(38,39)11(34,35)9(30,31)7(26,27)5(23,19(50,51)52)20(53,54)55;;/h3,56H,1-2H2,(H2,57,58,59);2*1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H14F35N2O5P
Molecular Weight 1058.01
AlogP 10.9
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 19.0
Polar Surface Area 156.99
Heavy Atoms 63.0

Cross References

Resources Reference
CAS NUMBER 94200-53-0
NORMAN SUSDAT