Keyword(s): Human Metabolites
Molecule Category Free-form
UNII J4K8R33GPH
EPA CompTox DTXSID70201401

Structure

InChI Key GIAVHGFPMPSIFI-UHFFFAOYSA-N
Smiles OC(=O)c1c(I)c(O)c(I)cc1I
InChI
InChI=1S/C7H3I3O3/c8-2-1-3(9)6(11)5(10)4(2)7(12)13/h1,11H,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H3I3O3
Molecular Weight 515.72
AlogP 2.9
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 57.53
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 53279-72-4
NORMAN SUSDAT
FDA SRS J4K8R33GPH
PubChem 96627
ChemSpider 87235.0