Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 51DKA727XQ
EPA CompTox DTXSID8032386

Structure

InChI Key PTFJIKYUEPWBMS-UHFFFAOYSA-N
Smiles CCN(CC(=C)C)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C13H14F3N3O4/c1-4-17(7-8(2)3)12-10(18(20)21)5-9(13(14,15)16)6-11(12)19(22)23/h5-6H,2,4,7H2,1,3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H14F3N3O4
Molecular Weight 333.09
AlogP 3.92
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 89.52
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 55283-68-6
NORMAN SUSDAT
FDA SRS 51DKA727XQ
PubChem 41381
ChemSpider 37761.0