Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20880543

Structure

InChI Key WTBPTHWHWVYYJV-UHFFFAOYSA-N
Smiles C(O[P](=O)(O)O)CN([S](=O)(=O)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)CCC
InChI
InChI=1S/C13H13F17NO6PS/c1-2-3-31(4-5-37-38(32,33)34)39(35,36)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h2-5H2,1H3,(H2,32,33,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H13F17N1O6P1S1
Molecular Weight 664.99
AlogP 5.1
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 14.0
Polar Surface Area 104.14
Heavy Atoms 39.0

Cross References

Resources Reference
CAS NUMBER 64264-44-4
NORMAN SUSDAT
PubChem 3017507
ChemSpider 2285235.0