Keyword(s): Human Metabolites
Molecule Category Free-form
UNII L9JJR6U9YU
EPA CompTox DTXSID6061105

Structure

InChI Key RSHBAGGASAJQCH-UHFFFAOYSA-N
Smiles COc1cccc(I)c1
InChI
InChI=1S/C7H7IO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7I1O1
Molecular Weight 233.95
AlogP 2.3
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 9.23
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 766-85-8
NORMAN SUSDAT
FDA SRS L9JJR6U9YU
PubChem 69839
ChemSpider 11302783.0