Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4070401

Structure

InChI Key CWOMZMMYXCMUCI-UHFFFAOYSA-N
Smiles Clc1cc2c(cc1)c1ccc(Cl)c3cccc(C2=O)c13
InChI
InChI=1S/C17H8Cl2O/c18-9-4-5-10-11-6-7-15(19)12-2-1-3-13(16(11)12)17(20)14(10)8-9/h1-8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H8Cl2O1
Molecular Weight 298.0
AlogP 5.36
Hydrogen Bond Acceptor 1.0
Polar Surface Area 17.07
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 66104-58-3
NORMAN SUSDAT
PubChem 105277
ChemSpider 94965.0