Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5D7NBA9LSJ
EPA CompTox DTXSID9060574

Structure

InChI Key JXMZUNPWVXQADG-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1c(I)cccc1
InChI
InChI=1S/C6H4INO2/c7-5-3-1-2-4-6(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 609-73-4
NORMAN SUSDAT
FDA SRS 5D7NBA9LSJ
PubChem 69115
ChemSpider 62332.0