Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70168621

Structure

InChI Key IXJCNATXMBKYKO-UHFFFAOYSA-N
Smiles CC(=O)Oc1c(I)cc(cc1I)C#N
InChI
InChI=1S/C9H5I2NO2/c1-5(13)14-9-7(10)2-6(4-12)3-8(9)11/h2-3H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H5I2N1O2
Molecular Weight 412.84
AlogP 2.69
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 50.09
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 1689-85-6
NORMAN SUSDAT
PubChem 74320
ChemSpider 19970596.0