Keyword(s): Human Metabolites
Molecule Category Free-form
UNII F93C12LM0D
EPA CompTox DTXSID50196886

Structure

InChI Key JCKOFFJWBOVAAV-UHFFFAOYSA-N
Smiles Cc1cc(C(=O)c2cc(I)c(O)c(I)c2)c(C)o1
InChI
InChI=1S/C13H10I2O3/c1-6-3-9(7(2)18-6)12(16)8-4-10(14)13(17)11(15)5-8/h3-5,17H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H10I2O3
Molecular Weight 467.87
AlogP 4.04
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 50.44
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 4662-17-3
NORMAN SUSDAT
FDA SRS F93C12LM0D
PubChem 20785
ChemSpider 19564.0