Keyword(s): Human Metabolites
Molecule Category Free-form
UNII CSC7QU45T9
EPA CompTox DTXSID1060689

Structure

InChI Key NPXOIGSBRLCOSD-UHFFFAOYSA-N
Smiles COC(=O)c1cccc(I)c1
InChI
InChI=1S/C8H7IO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7I1O2
Molecular Weight 261.95
AlogP 2.08
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 618-91-7
NORMAN SUSDAT
FDA SRS CSC7QU45T9
PubChem 69258
ChemSpider 62471.0