Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NG76G8A75Q
EPA CompTox DTXSID50221607

Structure

InChI Key AKKGPRGLGMMLBJ-UHFFFAOYSA-N
Smiles CCCC(=O)Oc1c(I)cc(cc1I)C#N
InChI
InChI=1S/C11H9I2NO2/c1-2-3-10(15)16-11-8(12)4-7(6-14)5-9(11)13/h4-5H,2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H9I2N1O2
Molecular Weight 440.87
AlogP 3.47
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 50.09
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 71412-25-4
NORMAN SUSDAT
FDA SRS NG76G8A75Q
PubChem 117160
ChemSpider 104690.0