Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9L5YE6ET3R
EPA CompTox DTXSID70184927

Structure

InChI Key XJOUCILNLRXRTF-UHFFFAOYSA-N
Smiles BrCc1c(CBr)c(CBr)c(CBr)c(CBr)c1CBr
InChI
InChI=1S/C12H12Br6/c13-1-7-8(2-14)10(4-16)12(6-18)11(5-17)9(7)3-15/h1-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H12Br6
Molecular Weight 629.6
AlogP 7.06
Number of Rotational Bond 6.0
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 3095-73-6
NORMAN SUSDAT
FDA SRS 9L5YE6ET3R
PubChem 76540
ChemSpider 69007.0