Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID50881149

Structure

InChI Key NYBKVKNKHROYAF-UHFFFAOYSA-M
Smiles [I-].C[N+](CCO)(CCO)CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C17H19F19NO3/c1-37(2-4-38,3-5-39)7-8(40)6-9(18,19)11(21,22)13(25,26)15(29,30)14(27,28)12(23,24)10(20,16(31,32)33)17(34,35)36/h8,38-40H,2-7H2,1H3/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H19F19N1O3
Molecular Weight 646.11
AlogP 4.81
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 14.0
Polar Surface Area 60.69
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 94159-78-1
NORMAN SUSDAT
PubChem 21149804
ChemSpider 2289929.0