Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50232571

Structure

InChI Key QKCJKTFOGQXDPE-UHFFFAOYSA-N
Smiles Cc1cc(c(Cl)cc1I)[N+](=O)[O-]
InChI
InChI=1S/C7H5ClINO2/c1-4-2-7(10(11)12)5(8)3-6(4)9/h2-3H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5Cl1I1N1O2
Molecular Weight 296.91
AlogP 3.16
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 43.14
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 83706-53-0
NORMAN SUSDAT
PubChem 3019222
ChemSpider 2286520.0