Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8067604

Structure

InChI Key GERXSZLDSOPHJV-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(OC(=O)CI)cc1
InChI
InChI=1S/C8H6INO4/c9-5-8(11)14-7-3-1-6(2-4-7)10(12)13/h1-4H,5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6I1N1O4
Molecular Weight 306.93
AlogP 1.94
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 69.44
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 31252-85-4
NORMAN SUSDAT
PubChem 160197
ChemSpider 140804.0