Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30192381

Structure

InChI Key HJYHSCTYDCMXPG-UHFFFAOYSA-N
Smiles BrCc1ccc(o1)C=O
InChI
InChI=1S/C6H5BrO2/c7-3-5-1-2-6(4-8)9-5/h1-2,4H,3H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H5Br1O2
Molecular Weight 187.95
AlogP 1.99
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 30.21
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 39131-44-7
NORMAN SUSDAT
PubChem 11970491
ChemSpider 10143874.0