Keyword(s): Human Metabolites
Molecule Category Free-form
UNII UGE46KPQ52
EPA CompTox DTXSID20173129

Structure

InChI Key WHLUEIMENHLCMY-UHFFFAOYSA-N
Smiles Oc1c(I)cc(C=O)cc1I
InChI
InChI=1S/C7H4I2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4I2O2
Molecular Weight 373.83
AlogP 2.41
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 37.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 1948-40-9
NORMAN SUSDAT
FDA SRS UGE46KPQ52
PubChem 74760
ChemSpider 67332.0