Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40187622

Structure

InChI Key XNIGURFWNPLWJM-UHFFFAOYSA-N
Smiles COc1ccc2ccccc2c1Br
InChI
InChI=1S/C11H9BrO/c1-13-10-7-6-8-4-2-3-5-9(8)11(10)12/h2-7H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H9Br1O1
Molecular Weight 235.98
AlogP 3.61
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 9.23
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 3401-47-6
NORMAN SUSDAT
PubChem 72860
ChemSpider 65692.0