Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20974779

Structure

InChI Key IJFQVWIAHXOHTM-UHFFFAOYSA-N
Smiles ClC1=CC=C(C(Cl)=C1)C2(OCC(O2)COC=3C=CC(=CC3)C=4C=CC=CC4)CBr
InChI
InChI=1/C23H19BrCl2O3/c24-15-23(21-11-8-18(25)12-22(21)26)28-14-20(29-23)13-27-19-9-6-17(7-10-19)16-4-2-1-3-5-16/h1-12,20H,13-15H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H19BrCl2O3
Molecular Weight 491.99
AlogP 6.7
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 27.69
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 59365-30-9
NORMAN SUSDAT
PubChem 101025