Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8067070

Structure

InChI Key DWCGNRKFLRLWCJ-UHFFFAOYSA-N
Smiles COc1ccc(OC)c(Br)c1
InChI
InChI=1S/C8H9BrO2/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9Br1O2
Molecular Weight 215.98
AlogP 2.47
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 18.46
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 25245-34-5
NORMAN SUSDAT
PubChem 91353
ChemSpider 82489.0