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

Structure

InChI Key WKDXWCCEMCZYBN-UHFFFAOYSA-N
Smiles ClC(=CCC)C1=CC=C(Br)C=C1
InChI
InChI=1/C10H10BrCl/c1-2-3-10(12)8-4-6-9(11)7-5-8/h3-7H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H10BrCl
Molecular Weight 243.97
AlogP 4.44
Number of Rotational Bond 2.0
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 83833-33-4
NORMAN SUSDAT
PubChem 3019388