Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID50881144

Structure

InChI Key QQRRNNJXDYEDNO-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)(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C21H19F27NO3/c1-49(2-4-50,3-5-51)7-8(52)6-9(22,23)11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)18(39,40)16(35,36)14(31,32)12(27,28)10(24,20(43,44)45)21(46,47)48/h8,50-52H,2-7H2,1H3/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H19F27N1O3
Molecular Weight 846.09
AlogP 7.35
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 18.0
Polar Surface Area 60.69
Heavy Atoms 52.0

Cross References

Resources Reference
CAS NUMBER 94159-76-9
NORMAN SUSDAT
PubChem 21149800
ChemSpider 2289925.0