EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WKT6CXA8DJ
EPA CompTox	DTXSID40176733

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WKT6CXA8DJ

EPA CompTox

DTXSID40176733


InChI Key	UJOJIBQOYNBSPY-UHFFFAOYSA-N
Smiles	Clc1ccc(cc1)C(=O)c1ccc(cc1)C(=O)c1ccc(Cl)cc1
InChI	InChI=1S/C20H12Cl2O2/c21-17-9-5-15(6-10-17)19(23)13-1-2-14(4-3-13)20(24)16-7-11-18(22)12-8-16/h1-12H

InChI Key

UJOJIBQOYNBSPY-UHFFFAOYSA-N

Smiles

Clc1ccc(cc1)C(=O)c1ccc(cc1)C(=O)c1ccc(Cl)cc1

InChI

InChI=1S/C20H12Cl2O2/c21-17-9-5-15(6-10-17)19(23)13-1-2-14(4-3-13)20(24)16-7-11-18(22)12-8-16/h1-12H

Property Name	Value
Molecular Formula	C20H12Cl2O2
Molecular Weight	354.02
AlogP	5.46
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	34.14
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H12Cl2O2

Molecular Weight

354.02

AlogP

5.46

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

34.14

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	22198-42-1
NORMAN SUSDAT
FDA SRS	WKT6CXA8DJ
PubChem	89623
ChemSpider	80310.0

Resources

Reference

CAS NUMBER

22198-42-1

NORMAN SUSDAT

FDA SRS

WKT6CXA8DJ

PubChem

89623

ChemSpider

80310.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,4-BIS(4-CHLOROBENZOYL)BENZENE

Structure

Physicochemical Descriptors

Cross References