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

Structure

InChI Key BCXSFFOHQBIFOM-UHFFFAOYSA-N
Smiles CCOc1ccc(cc1)C(OCc1ccccc1)c1cc(Br)ccc1Cl
InChI
InChI=1S/C22H20BrClO2/c1-2-25-19-11-8-17(9-12-19)22(20-14-18(23)10-13-21(20)24)26-15-16-6-4-3-5-7-16/h3-14,22H,2,15H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H20Br1Cl1O2
Molecular Weight 430.03
AlogP 6.81
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 18.46
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 1298086-15-3
NORMAN SUSDAT
PubChem 67153917
ChemSpider 38003614.0