Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10146125

Structure

InChI Key HEMYUAPEXJWFCP-UHFFFAOYSA-N
Smiles NC(=O)c1cc(I)ccc1
InChI
InChI=1S/C7H6INO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6I1N1O1
Molecular Weight 246.95
AlogP 2.17
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 44.08
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 10388-19-9
NORMAN SUSDAT
PubChem 202425
ChemSpider 175301.0