Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4070378

Structure

InChI Key TUOHUMKQNSQWKE-UHFFFAOYSA-N
Smiles C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C[S](=O)(=O)N(CCC[N+](CCC([O-])=O)(C)C)C
InChI
InChI=1S/C17H23F13N2O4S/c1-31(7-4-8-32(2,3)9-5-11(33)34)37(35,36)10-6-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h4-10H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H24F13N2O4S1
Molecular Weight 598.12
AlogP 2.98
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 15.0
Polar Surface Area 77.51
Heavy Atoms 37.0

Cross References

Resources Reference
CAS NUMBER 66008-72-8
NORMAN SUSDAT
PubChem 3034769
ChemSpider 2299178.0