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

Structure

InChI Key PQJAQDUUQAVIGD-JXMROGBWSA-N
Smiles O=CC(=C(Cl)C1=CC=C(Br)C=C1)C
InChI
InChI=1/C10H8BrClO/c1-7(6-13)10(12)8-2-4-9(11)5-3-8/h2-6H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H8BrClO
Molecular Weight 257.94
AlogP 3.62
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 83783-50-0
NORMAN SUSDAT
PubChem 20836205