Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XJ7EB9BC7F
EPA CompTox DTXSID0075366

Structure

InChI Key KEOLYBMGRQYQTN-UHFFFAOYSA-N
Smiles Brc1ccc(cc1)C(=O)c1ccccc1
InChI
InChI=1S/C13H9BrO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H9Br1O1
Molecular Weight 259.98
AlogP 3.68
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 90-90-4
NORMAN SUSDAT
FDA SRS XJ7EB9BC7F
PubChem 7030
ChemSpider 6763.0