EcoDrugPlus


Molecule Category	Free-form
UNII	Q1O6DSW23R
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	YSCNMFDFYJUPEF-OWOJBTEDSA-N
Smiles	OS(=O)(=O)c1cc(ccc1\C=C\c2ccc(cc2S(=O)(=O)O)N=C=S)N=C=S
InChI	InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/b2-1+

InChI Key

YSCNMFDFYJUPEF-OWOJBTEDSA-N

Smiles

OS(=O)(=O)c1cc(ccc1\C=C\c2ccc(cc2S(=O)(=O)O)N=C=S)N=C=S

InChI

InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/b2-1+

Property Name	Value
Molecular Formula	C16H10N2O6S4
Molecular Weight	454.52
AlogP	4.0
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	214.4
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C16H10N2O6S4

Molecular Weight

454.52

AlogP

4.0

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

214.4

Molecular species

ACID

Aromatic Rings

2.0

Heavy Atoms

28.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Caenorhabditis elegans	-	-	-	-	20
Meloidogyne incognita	-	-	-	-	50

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Caenorhabditis elegans

Meloidogyne incognita

Resources	Reference
CAS NUMBER	152216-76-7
ChEMBL	CHEMBL1162148
FDA SRS	Q1O6DSW23R
PDB	4DS
PubChem	5281951
SureChEMBL	SCHEMBL38212

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PDB

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

4,4'-DIISOTHIOCYANATOSTILBENE-2,2'-DISULFONIC ACID

Structure

Physicochemical Descriptors

Pharmacology

Cross References