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

Structure

InChI Key KVQJVROCLCZTSH-UHFFFAOYSA-N
Smiles Oc1c(O)c(ccc1I)-c1ccc(I)cc1
InChI
InChI=1S/C12H8I2O2/c13-8-3-1-7(2-4-8)9-5-6-10(14)12(16)11(9)15/h1-6,15-16H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H8I2O2
Molecular Weight 437.86
AlogP 3.97
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 40.46
Heavy Atoms 16.0

Cross References

Resources Reference
NORMAN SUSDAT