Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 98UIF19AH9
EPA CompTox DTXSID9032614

Structure

InChI Key MNFMIVVPXOGUMX-UHFFFAOYSA-N
Smiles CCCN(CCCl)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
InChI
InChI=1S/C12H13ClF3N3O4/c1-2-4-17(5-3-13)11-9(18(20)21)6-8(12(14,15)16)7-10(11)19(22)23/h6-7H,2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H13Cl1F3N3O4
Molecular Weight 355.05
AlogP 3.98
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 33245-39-5
NORMAN SUSDAT
FDA SRS 98UIF19AH9
PubChem 36392
ChemSpider 33448.0