Keyword(s): Human Metabolites
Molecule Category Free-form
UNII A8X2V9A7UW
EPA CompTox DTXSID90212014

Structure

InChI Key LLUPHTAYNHAVQT-UHFFFAOYSA-N
Smiles Clc1c(Cl)cc(cc1)C(=O)c1ccccc1
InChI
InChI=1S/C13H8Cl2O/c14-11-7-6-10(8-12(11)15)13(16)9-4-2-1-3-5-9/h1-8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H8Cl2O1
Molecular Weight 250.0
AlogP 4.22
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 6284-79-3
NORMAN SUSDAT
FDA SRS A8X2V9A7UW
PubChem 80494
ChemSpider 6767.0