Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ETK6FJ5FU9
EPA CompTox DTXSID8064430

Structure

InChI Key NDOPHXWIAZIXPR-UHFFFAOYSA-N
Smiles Brc1c(C=O)cccc1
InChI
InChI=1S/C7H5BrO/c8-7-4-2-1-3-6(7)5-9/h1-5H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5Br1O1
Molecular Weight 183.95
AlogP 2.26
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 6630-33-7
NORMAN SUSDAT
FDA SRS ETK6FJ5FU9
PubChem 81129
ChemSpider 119298.0