Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30880236

Structure

InChI Key YHJYQOPSLSJYOP-UHFFFAOYSA-N
Smiles CC[N+](CC)(CC)C(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C12H19F9NO3S/c1-5-22(6-2,7-3)8(4)25-26(23,24)12(20,21)10(15,16)9(13,14)11(17,18)19/h8H,5-7H2,1-4H3/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H19F9N1O3S1
Molecular Weight 428.09
AlogP 3.98
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 43.37
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 25628-08-4
NORMAN SUSDAT