Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70880598

Structure

InChI Key FZCRAUGJBWCZQX-UHFFFAOYSA-N
Smiles C[N](C)(CCO)CCCN(CCCS(O)(=O)=O)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
InChI
InChI=1S/C18H23F17N2O6S2/c1-37(2,8-9-38)7-3-5-36(6-4-10-44(39,40)41)45(42,43)18(34,35)16(29,30)14(25,26)12(21,22)11(19,20)13(23,24)15(27,28)17(31,32)33/h38H,3-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H24F17N2O6S2
Molecular Weight 750.07
AlogP 3.98
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 18.0
Polar Surface Area 114.81
Heavy Atoms 45.0

Cross References

Resources Reference
CAS NUMBER 68298-11-3
NORMAN SUSDAT
PubChem 73556412
ChemSpider 62982524.0