Keyword(s): Human Metabolites
Molecule Category Free-form
UNII HCW7KL2LZN
EPA CompTox DTXSID7060594

Structure

InChI Key BXXLTVBTDZXPTN-UHFFFAOYSA-N
Smiles COC(=O)c1c(I)cccc1
InChI
InChI=1S/C8H7IO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7I1O2
Molecular Weight 261.95
AlogP 2.08
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 610-97-9
NORMAN SUSDAT
FDA SRS HCW7KL2LZN
PubChem 69132
ChemSpider 62348.0