Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 99H77D8MTD
EPA CompTox DTXSID60185120

Structure

InChI Key QMQFFHSJUJDRPG-UHFFFAOYSA-N
Smiles Nc1c(I)c(C(=O)[O-])c(I)cc1I
InChI
InChI=1S/C7H4I3NO2/c8-2-1-3(9)6(11)5(10)4(2)7(12)13/h1H,11H2,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4I3N1O2
Molecular Weight 514.74
AlogP 2.78
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 63.32
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 3119-15-1
NORMAN SUSDAT
FDA SRS 99H77D8MTD
PubChem 18387
ChemSpider 17363.0