EcoDrugPlus


Molecule Category	Free-form
UNII	QY5Y9R7G0E
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 ...

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	RDYMFSUJUZBWLH-IOPZMNTHSA-N
Smiles	ClC1=C(Cl)[C@@]2(Cl)[C@@H]3COS(=O)OC[C@@H]3[C@]1(Cl)C2(Cl)Cl
InChI	InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7+,8-,19?

InChI Key

RDYMFSUJUZBWLH-IOPZMNTHSA-N

Smiles

ClC1=C(Cl)[C@@]2(Cl)[C@@H]3COS(=O)OC[C@@H]3[C@]1(Cl)C2(Cl)Cl

InChI

InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7+,8-,19?

Property Name	Value
Molecular Formula	C9H6Cl6O3S
Molecular Weight	406.93
AlogP	2.64
Hydrogen Bond Acceptor	3.0
Polar Surface Area	54.74
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C9H6Cl6O3S

Molecular Weight

406.93

AlogP

2.64

Hydrogen Bond Acceptor

3.0

Polar Surface Area

54.74

Heavy Atoms

19.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Ion channel Ligand-gated ion channel GABA-A receptor	-	0.47-800	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Ion channel Ligand-gated ion channel GABA-A receptor

0.47-800

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	0.47-800	-	-	-
Musca domestica	-	10	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

0.47-800

Musca domestica

Resources	Reference
ChEMBL	CHEMBL1890408
FDA SRS	QY5Y9R7G0E
PubChem	12309465

Resources

Reference

ChEMBL

CHEMBL1890408

FDA SRS

QY5Y9R7G0E

PubChem

12309465

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

ALPHA-ENDOSULFAN

Structure

Physicochemical Descriptors

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