Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1090341WM0
EPA CompTox DTXSID1022261

Structure

InChI Key IDGVUIHZWDVXOQ-UHFFFAOYSA-N
Smiles Brc1ccc(cc1)C(=O)c1cccnc1
InChI
InChI=1S/C12H8BrNO/c13-11-5-3-9(4-6-11)12(15)10-2-1-7-14-8-10/h1-8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H8Br1N1O1
Molecular Weight 260.98
AlogP 3.08
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 29.96
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 14548-45-9
NORMAN SUSDAT
FDA SRS 1090341WM0
PubChem 84519
ChemSpider 76245.0