Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID40881052

Structure

InChI Key MUAOZRGEITXUSH-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)F
InChI
InChI=1S/C18H19F21NO3/c1-40(2-4-41,3-5-42)7-8(43)6-9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)18(37,38)39/h8,41-43H,2-7H2,1H3/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H19F21N1O3
Molecular Weight 696.1
AlogP 5.45
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 16.0
Polar Surface Area 60.69
Heavy Atoms 43.0

Cross References

Resources Reference
CAS NUMBER 93776-17-1
NORMAN SUSDAT
PubChem 21149713
ChemSpider 2288803.0