Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QW7GV23F9X

Structure

InChI Key JECXAFPZOCICOM-UHFFFAOYSA-N
Smiles COc1c(C)c(Cl)ccc1Br
InChI
InChI=1S/C8H8BrClO/c1-5-7(10)4-3-6(9)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 55289-30-0
NORMAN SUSDAT
FDA SRS QW7GV23F9X
PubChem 3019336
ChemSpider 2286589.0