EcoDrugPlus


Synonyms	2,4,5,6-Tetrachloroisophthalonitrile Chlorothalonil
Molecule Category	Free-form
UNII	J718M71A7A
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

2,4,5,6-Tetrachloroisophthalonitrile

Chlorothalonil

Molecule Category

Free-form

UNII

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	CRQQGFGUEAVUIL-UHFFFAOYSA-N
Smiles	Clc1c(Cl)c(C#N)c(Cl)c(C#N)c1Cl
InChI	InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14

InChI Key

CRQQGFGUEAVUIL-UHFFFAOYSA-N

Smiles

Clc1c(Cl)c(C#N)c(Cl)c(C#N)c1Cl

InChI

InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14

Property Name	Value
Molecular Formula	C8Cl4N2
Molecular Weight	265.91
AlogP	4.25
Hydrogen Bond Acceptor	2.0
Polar Surface Area	47.58
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8Cl4N2

Molecular Weight

265.91

AlogP

4.25

Hydrogen Bond Acceptor

2.0

Polar Surface Area

47.58

Heavy Atoms

14.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Botryotinia fuckeliana	-	-	-	-	23.29-95
Phytophthora parasitica	-	-	-	-	63.71
Puccinia asparagi	-	-	-	-	82.09
Rhizoctonia solani	-	-	-	-	75.48
Sclerotinia sclerotiorum	-	-	-	-	70
Valsa mali	-	-	-	-	88

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Botryotinia fuckeliana

23.29-95

Phytophthora parasitica

63.71

Puccinia asparagi

82.09

Rhizoctonia solani

75.48

Sclerotinia sclerotiorum

Valsa mali

Resources	Reference
ChEMBL	CHEMBL468167
FDA SRS	J718M71A7A
PubChem	15910
SureChEMBL	SCHEMBL21254
ZINC	ZINC00900730

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

ZINC

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...

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Last update: Monday, 3 November 2025

CHLOROTHALONIL

Structure

Physicochemical Descriptors

Pharmacology

Cross References