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	WKNRXGWDXDYGFR-UHFFFAOYSA-N
Smiles	CCCC12COP(=S)(OC1)OC2C
InChI	InChI=1S/C8H15O3PS/c1-3-4-8-5-9-12(13,10-6-8)11-7(8)2/h7H,3-6H2,1-2H3

InChI Key

WKNRXGWDXDYGFR-UHFFFAOYSA-N

Smiles

CCCC12COP(=S)(OC1)OC2C

InChI

InChI=1S/C8H15O3PS/c1-3-4-8-5-9-12(13,10-6-8)11-7(8)2/h7H,3-6H2,1-2H3

Property Name	Value
Molecular Formula	C8H15O3PS
Molecular Weight	222.24
AlogP	1.84
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	69.59
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H15O3PS

Molecular Weight

222.24

AlogP

1.84

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

69.59

Heavy Atoms

13.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Ion channel Ligand-gated ion channel GABA-A receptor	-	-	-	-	43-92

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Ion channel Ligand-gated ion channel GABA-A receptor

43-92

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Blattella germanica	-	1000	-	-	-
Musca domestica	-	-	-	-	43-92

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Blattella germanica

1000

Musca domestica

43-92

Resources	Reference
ChEMBL	CHEMBL2287386
PubChem	180076

Resources

Reference

ChEMBL

CHEMBL2287386

PubChem

180076

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, 23^rd March 2026

3-METHYL-4-PROPYL-2,6,7-TRIOXA-1-PHOSPHA-BICYCLO[2.2.2]OCTANE1-SULFIDE

Structure

Physicochemical Descriptors

Pharmacology

Cross References