Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80177143

Structure

InChI Key HRVZFEACPOXONC-UHFFFAOYSA-N
Smiles COC(=O)c1c(I)ccc(OC(=O)C)c1
InChI
InChI=1S/C10H9IO4/c1-6(12)15-7-3-4-9(11)8(5-7)10(13)14-2/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H9I1O4
Molecular Weight 319.95
AlogP 2.0
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 52.6
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 22621-40-5
NORMAN SUSDAT
PubChem 89776
ChemSpider 80865.0