Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0069412

Structure

InChI Key ZANXWPPILUXIGV-UHFFFAOYSA-N
Smiles OCCOc1c(Br)c(Br)c(Br)c(Br)c1Br
InChI
InChI=1S/C8H5Br5O2/c9-3-4(10)6(12)8(15-2-1-14)7(13)5(3)11/h14H,1-2H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H5Br5O2
Molecular Weight 527.62
AlogP 4.87
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 29.46
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 60593-02-4
NORMAN SUSDAT
PubChem 108975
ChemSpider 97999.0