Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90226919

Structure

InChI Key AMGWDYLEMSMUIO-UHFFFAOYSA-N
Smiles CCOC(=O)c1c(Cl)ccc(Br)c1
InChI
InChI=1S/C9H8BrClO2/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8Br1Cl1O2
Molecular Weight 261.94
AlogP 3.28
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 76008-73-6
NORMAN SUSDAT
PubChem 144749
ChemSpider 127706.0