Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90881143

Structure

InChI Key NQLRFTJXTHUSEC-UHFFFAOYSA-N
Smiles C(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)F)C(O)CO[P](O)(O)=O
InChI
InChI=1S/C13H8F21O5P/c14-4(15,1-3(35)2-39-40(36,37)38)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)34/h3,35H,1-2H2,(H2,36,37,38)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H8F21O5P1
Molecular Weight 673.98
AlogP 6.13
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 13.0
Polar Surface Area 86.99
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 94158-70-0
NORMAN SUSDAT
PubChem 16206030
ChemSpider 17334207.0