Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 67F5J7GUUR

Structure

InChI Key VYAGDYWTCWDKIS-UHFFFAOYSA-N
Smiles CCC(Oc1c(I)cc(I)cc1I)C(O)=O
InChI
InChI=1S/C10H9I3O3/c1-2-8(10(14)15)16-9-6(12)3-5(11)4-7(9)13/h3-4,8H,2H2,1H3,(H,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H9I3O3
Molecular Weight 557.77
AlogP 3.74
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 46.53
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 554-24-5
NORMAN SUSDAT
FDA SRS 67F5J7GUUR
PubChem 11127
ChemSpider 10656.0