Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10174781

Structure

InChI Key VUVIRKAVBZITDO-UHFFFAOYSA-N
Smiles OC(=O)c1ccc2ccccc2c1Br
InChI
InChI=1S/C11H7BrO2/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6H,(H,13,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H7Br1O2
Molecular Weight 249.96
AlogP 3.3
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 37.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 20717-79-7
NORMAN SUSDAT
PubChem 88665
ChemSpider 79828.0