Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7044843

Structure

InChI Key OALHHIHQOFIMEF-UHFFFAOYSA-N
Smiles Oc1c(I)cc2c(Oc3c(I)c(O)c(I)cc3C22OC(=O)c3ccccc23)c1I
InChI
InChI=1S/C20H8I4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H8I4O5
Molecular Weight 835.66
AlogP 6.08
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Polar Surface Area 75.99
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 15905-32-5
NORMAN SUSDAT
PubChem 3259
ChemSpider 3144.0