Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70163010

Structure

InChI Key BZRKRRXRNGVEIZ-UHFFFAOYSA-N
Smiles COc1cc(Br)c(C)c(Br)c1
InChI
InChI=1S/C8H8Br2O/c1-5-7(9)3-6(11-2)4-8(5)10/h3-4H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8Br2O1
Molecular Weight 277.89
AlogP 3.53
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 9.23
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 14542-71-3
NORMAN SUSDAT
PubChem 84513
ChemSpider 76239.0