Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00183428

Structure

InChI Key YEDVRRNLTGKJSW-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(cc1)c1ccc(I)cc1
InChI
InChI=1S/C12H8INO2/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(15)16/h1-8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H8I1N1O2
Molecular Weight 324.96
AlogP 3.87
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 43.14
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 29170-08-9
NORMAN SUSDAT
PubChem 120142
ChemSpider 107062.0