Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10179716

Structure

InChI Key IJIBRSFAXRFPPN-UHFFFAOYSA-N
Smiles COc1ccc(Br)cc1C=O
InChI
InChI=1S/C8H7BrO2/c1-11-8-3-2-7(9)4-6(8)5-10/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7Br1O2
Molecular Weight 213.96
AlogP 2.27
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 25016-01-7
NORMAN SUSDAT
PubChem 90684
ChemSpider 11785.0