EcoDrugPlus


Molecule Category	Free-form
UNII	3ESS44NI1F
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	PYZSVQVRHDXQSL-UHFFFAOYSA-N
Smiles	O=C1C2=C(SC(=C(S2)C#N)C#N)C(=O)c3ccccc13
InChI	InChI=1S/C14H4N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4H

InChI Key

PYZSVQVRHDXQSL-UHFFFAOYSA-N

Smiles

O=C1C2=C(SC(=C(S2)C#N)C#N)C(=O)c3ccccc13

InChI

InChI=1S/C14H4N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4H

Property Name	Value
Molecular Formula	C14H4N2O2S2
Molecular Weight	296.32
AlogP	1.69
Hydrogen Bond Acceptor	6.0
Polar Surface Area	132.32
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H4N2O2S2

Molecular Weight

296.32

AlogP

1.69

Hydrogen Bond Acceptor

6.0

Polar Surface Area

132.32

Heavy Atoms

20.0

Resources	Reference
ChEMBL	CHEMBL2228641
FDA SRS	3ESS44NI1F
PubChem	18771
SureChEMBL	SCHEMBL20978
ZINC	ZINC01755317

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...

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

Last update: Monday, 3 November 2025

DITHIANON

Structure

Physicochemical Descriptors

Cross References