Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9GX67R5G8J
EPA CompTox DTXSID1062673

Structure

InChI Key KBTMGSMZIKLAHN-UHFFFAOYSA-N
Smiles COc1c(OC)cc(Br)cc1
InChI
InChI=1S/C8H9BrO2/c1-10-7-4-3-6(9)5-8(7)11-2/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 2859-78-1
NORMAN SUSDAT
FDA SRS 9GX67R5G8J
PubChem 76114
ChemSpider 68600.0