Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 28224BUY6R
EPA CompTox DTXSID3023899

Structure

InChI Key SMDHCQAYESWHAE-UHFFFAOYSA-N
Smiles CCCCN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
InChI
InChI=1S/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16F3N3O4
Molecular Weight 335.11
AlogP 4.15
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 89.52
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 1861-40-1
NORMAN SUSDAT
FDA SRS 28224BUY6R
PubChem 2319
ChemSpider 2229.0