Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2059308

Structure

InChI Key QJPJQTDYNZXKQF-UHFFFAOYSA-N
Smiles COc1ccc(Br)cc1
InChI
InChI=1S/C7H7BrO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7Br1O1
Molecular Weight 185.97
AlogP 2.46
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 9.23
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 104-92-7
NORMAN SUSDAT
PubChem 7730
ChemSpider 13881571.0