Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20195629

Structure

InChI Key HUKGFXRPOYQFSQ-UHFFFAOYSA-N
Smiles Clc1ccc(cc1)C(=O)c1ccc(cc1)c1ccc(Br)cc1
InChI
InChI=1S/C19H12BrClO/c20-17-9-5-14(6-10-17)13-1-3-15(4-2-13)19(22)16-7-11-18(21)12-8-16/h1-12H

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H12Br1Cl1O1
Molecular Weight 369.98
AlogP 6.0
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 43007-16-5
NORMAN SUSDAT
PubChem 478903
ChemSpider 420228.0