Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80387841

Structure

InChI Key KFKFQGCDFMGUCH-UHFFFAOYSA-N
Smiles Brc1ccc2OC(=O)CC(c3ccccc3)c2c1
InChI
InChI=1S/C15H11BrO2/c16-11-6-7-14-13(8-11)12(9-15(17)18-14)10-4-2-1-3-5-10/h1-8,12H,9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H11Br1O2
Molecular Weight 301.99
AlogP 3.89
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 156755-23-6
NORMAN SUSDAT
PubChem 2924973
ChemSpider 2198456.0