Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70198680

Structure

InChI Key FPIQNBOUYZLESW-UHFFFAOYSA-N
Smiles COc1c(Cl)cc(Br)cc1
InChI
InChI=1S/C7H6BrClO/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6Br1Cl1O1
Molecular Weight 219.93
AlogP 3.11
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 9.23
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 50638-47-6
NORMAN SUSDAT
PubChem 3016537
ChemSpider 2284471.0