Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID90881148

Structure

InChI Key ACIXJWKFKMGNIK-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)(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C19H19F23NO3/c1-43(2-4-44,3-5-45)7-8(46)6-9(20,21)11(23,24)13(27,28)15(31,32)17(35,36)16(33,34)14(29,30)12(25,26)10(22,18(37,38)39)19(40,41)42/h8,44-46H,2-7H2,1H3/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H19F23N1O3
Molecular Weight 746.1
AlogP 6.08
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 16.0
Polar Surface Area 60.69
Heavy Atoms 46.0

Cross References

Resources Reference
CAS NUMBER 94159-77-0
NORMAN SUSDAT
PubChem 21149802
ChemSpider 2289927.0