EcoDrugPlus


Synonyms	Chlorthiepin Malix Thionex
Molecule Category	Free-form
UNII	OKA6A6ZD4K
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

Chlorthiepin

Malix

Thionex

Molecule Category

Free-form

UNII

OKA6A6ZD4K

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-UHFFFAOYSA-N
Smiles	ClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(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

InChI Key

RDYMFSUJUZBWLH-UHFFFAOYSA-N

Smiles

ClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(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

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

Resources	Reference
ChEMBL	CHEMBL194399
FDA SRS	OKA6A6ZD4K
PubChem	3224
SureChEMBL	SCHEMBL21377

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

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

ENDOSULFAN

Structure

Physicochemical Descriptors

Cross References