Keyword(s): Human Metabolites
Molecule Category Free-form
UNII MK2N4FU3KV

Structure

InChI Key INGWGCDYAJKXKP-UHFFFAOYSA-N
Smiles Cc1cc(C(=O)O)c(I)cc1
InChI
InChI=1S/C8H7IO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7I1O2
Molecular Weight 261.95
AlogP 2.3
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 37.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 52548-14-8
NORMAN SUSDAT
FDA SRS MK2N4FU3KV
PubChem 142941
ChemSpider 126094.0