Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8C0QV5JK0D
EPA CompTox DTXSID1060685

Structure

InChI Key XREKTVACBXQCSB-UHFFFAOYSA-N
Smiles OC(=O)c1cc(I)c(O)c(I)c1
InChI
InChI=1S/C7H4I2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4I2O3
Molecular Weight 389.82
AlogP 2.3
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 57.53
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 618-76-8
NORMAN SUSDAT
FDA SRS 8C0QV5JK0D
PubChem 12065
ChemSpider 11568.0