Keyword(s): Human Metabolites
Molecule Category Free-form
UNII GD4CGS6A74
EPA CompTox DTXSID70208091

Structure

InChI Key JVLGGEVUYARXHI-UHFFFAOYSA-N
Smiles COC(=O)c1ccc(I)cc1C(=O)OC
InChI
InChI=1S/C10H9IO4/c1-14-9(12)7-4-3-6(11)5-8(7)10(13)15-2/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H9I1O4
Molecular Weight 319.95
AlogP 1.86
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 52.6
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 59340-47-5
NORMAN SUSDAT
FDA SRS GD4CGS6A74
PubChem 101019
ChemSpider 84601.0