EcoDrugPlus


Molecule Category	Free-form
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

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	MXSSHXZXAAXCOW-UHFFFAOYSA-N
Smiles	O=C1OC(=O)C2=C1SCCS2
InChI	InChI=1S/C6H4O3S2/c7-5-3-4(6(8)9-5)11-2-1-10-3/h1-2H2

InChI Key

MXSSHXZXAAXCOW-UHFFFAOYSA-N

Smiles

O=C1OC(=O)C2=C1SCCS2

InChI

InChI=1S/C6H4O3S2/c7-5-3-4(6(8)9-5)11-2-1-10-3/h1-2H2

Property Name	Value
Molecular Formula	C6H4O3S2
Molecular Weight	188.22
AlogP	0.56
Hydrogen Bond Acceptor	5.0
Polar Surface Area	93.97
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C6H4O3S2

Molecular Weight

188.22

AlogP

0.56

Hydrogen Bond Acceptor

5.0

Polar Surface Area

93.97

Heavy Atoms

11.0

Resources	Reference
ChEMBL	CHEMBL2262349
PubChem	82669
SureChEMBL	SCHEMBL1509764

Resources

Reference

ChEMBL

CHEMBL2262349

PubChem

82669

SureChEMBL

SCHEMBL1509764

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

2,3-DIHYDRO-[1,4]DITHIINO[2,3-C]FURAN-5,7-DIONE

Structure

Physicochemical Descriptors

Cross References