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

Structure

InChI Key CBRXFWBPFNISMO-UHFFFAOYSA-N
Smiles O=CC(=C(Cl)C1=CC=C(Br)C=C1)CCCl
InChI
InChI=1/C11H9BrCl2O/c12-10-3-1-8(2-4-10)11(14)9(7-15)5-6-13/h1-4,7H,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H9BrCl2O
Molecular Weight 305.92
AlogP 4.23
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 83711-59-5
NORMAN SUSDAT
PubChem 3019223