Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Q4ZCP9G95X
EPA CompTox DTXSID6060682

Structure

InChI Key KVBWBCRPWVKFQT-UHFFFAOYSA-N
Smiles OC(=O)c1cc(I)ccc1
InChI
InChI=1S/C7H5IO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5I1O2
Molecular Weight 247.93
AlogP 1.99
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 37.3
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 618-51-9
NORMAN SUSDAT
FDA SRS Q4ZCP9G95X
PubChem 12060
ChemSpider 6675.0