Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8RQL2M9RUS
EPA CompTox DTXSID10238317

Structure

InChI Key OICDFUWSAQEXEK-UHFFFAOYSA-N
Smiles CCOC(=O)Cc1cc(I)c(O)c(I)c1
InChI
InChI=1S/C10H10I2O3/c1-2-15-9(13)5-6-3-7(11)10(14)8(12)4-6/h3-4,14H,2,5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H10I2O3
Molecular Weight 431.87
AlogP 2.71
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 46.53
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 90917-49-0
NORMAN SUSDAT
FDA SRS 8RQL2M9RUS
PubChem 3021740
ChemSpider 2288348.0