Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID40881032

Structure

InChI Key YKFJAJAZXNTEBV-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)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C20H19F25NO3/c1-46(2-4-47,3-5-48)7-8(49)6-9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)17(37,38)18(39,40)19(41,42)20(43,44)45/h8,47-49H,2-7H2,1H3/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H19F25N1O3
Molecular Weight 796.1
AlogP 6.72
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 18.0
Polar Surface Area 60.69
Heavy Atoms 49.0

Cross References

Resources Reference
CAS NUMBER 93776-16-0
NORMAN SUSDAT
PubChem 21149711
ChemSpider 2288801.0