Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40238603

Structure

InChI Key YSTRJVIMBHPGBW-UHFFFAOYSA-N
Smiles COc1c(Cl)cc(Br)cc1C
InChI
InChI=1S/C8H8BrClO/c1-5-3-6(9)4-7(10)8(5)11-2/h3-4H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8Br1Cl1O1
Molecular Weight 233.94
AlogP 3.42
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 9.23
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 91506-05-7
NORMAN SUSDAT
PubChem 3021834
ChemSpider 2288437.0