Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6ZT8U6W83D
EPA CompTox DTXSID00194175

Structure

InChI Key QLMRDNPXYNJQMQ-UHFFFAOYSA-N
Smiles Cc1ccc(I)cc1[N+](=O)[O-]
InChI
InChI=1S/C7H6INO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6I1N1O2
Molecular Weight 262.94
AlogP 2.51
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 43.14
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 41252-97-5
NORMAN SUSDAT
FDA SRS 6ZT8U6W83D
PubChem 170481
ChemSpider 74170.0