Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NH3N3MPW9D
EPA CompTox DTXSID7060914

Structure

InChI Key SCCCFNJTCDSLCY-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(I)cc1
InChI
InChI=1S/C6H4INO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H4I1N1O2
Molecular Weight 248.93
AlogP 2.2
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 43.14
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 636-98-6
NORMAN SUSDAT
FDA SRS NH3N3MPW9D
PubChem 12495
ChemSpider 11982.0