Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10881029

Structure

InChI Key RONIKGBQXOKGOO-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)CNCCC[N+](CCC([O-])=O)(C)C
InChI
InChI=1S/C21H23F21N2O3/c1-44(2,7-4-11(46)47)6-3-5-43-9-10(45)8-12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)20(38,39)21(40,41)42/h10,43,45H,3-9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H24F21N2O3
Molecular Weight 750.14
AlogP 5.21
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 19.0
Polar Surface Area 72.39
Heavy Atoms 47.0

Cross References

Resources Reference
CAS NUMBER 93776-13-7
NORMAN SUSDAT
PubChem 3022242
ChemSpider 2288797.0