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

Structure

InChI Key QOUFDDUDXYJWHV-UHFFFAOYSA-N
Smiles CCOC(=O)c1ccccc1I
InChI
InChI=1S/C9H9IO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9I1O2
Molecular Weight 275.96
AlogP 2.47
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 1829-28-3
NORMAN SUSDAT