Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8R79GHL5XZ
EPA CompTox DTXSID70201128

Structure

InChI Key PELJISAVHGXLAL-UHFFFAOYSA-N
Smiles CC(C)(C)C(=O)OCI
InChI
InChI=1S/C6H11IO2/c1-6(2,3)5(8)9-4-7/h4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H11I1O2
Molecular Weight 241.98
AlogP 1.97
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 53064-79-2
NORMAN SUSDAT
FDA SRS 8R79GHL5XZ
PubChem 104401
ChemSpider 11707.0