Keyword(s): Human Metabolites
Molecule Category Free-form
UNII A5H7S58H7W
EPA CompTox DTXSID50157270

Structure

InChI Key BGKLFAQCHHCZRZ-UHFFFAOYSA-N
Smiles Cc1cc(I)ccc1N
InChI
InChI=1S/C7H8IN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8I1N1
Molecular Weight 232.97
AlogP 2.18
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 26.02
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 13194-68-8
NORMAN SUSDAT
FDA SRS A5H7S58H7W
PubChem 83221
ChemSpider 75086.0