Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60880204

Structure

InChI Key JEOWEMPCQGMUDQ-UHFFFAOYSA-N
Smiles [O-][N+](=O)C1=CC2=C(C=C1)N=C(N2)C(F)(F)C(F)(F)F
InChI
InChI=1S/C9H4F5N3O2/c10-8(11,9(12,13)14)7-15-5-2-1-4(17(18)19)3-6(5)16-7/h1-3H,(H,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H4F5N3O2
Molecular Weight 281.02
AlogP 3.13
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 71.82
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 4229-01-0
NORMAN SUSDAT
PubChem 52991962
ChemSpider 26051224.0