Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4JE4JVX59U
EPA CompTox DTXSID60185367

Structure

InChI Key INKNHBKFSPIMKS-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(CI)cc1
InChI
InChI=1S/C7H6INO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6I1N1O2
Molecular Weight 262.94
AlogP 2.53
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 43.14
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 3145-86-6
NORMAN SUSDAT
FDA SRS 4JE4JVX59U
PubChem 76598
ChemSpider 69063.0