Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70176564

Structure

InChI Key SZJQXQICJDHRJE-UHFFFAOYSA-N
Smiles BrCc1cccc(c1)C(=O)c1ccccc1
InChI
InChI=1S/C14H11BrO/c15-10-11-5-4-8-13(9-11)14(16)12-6-2-1-3-7-12/h1-9H,10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H11Br1O1
Molecular Weight 274.0
AlogP 3.81
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 22071-24-5
NORMAN SUSDAT
PubChem 89586
ChemSpider 80855.0