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	LBUJBVTUEAMMBQ-UHFFFAOYSA-N
Smiles	CCOP(=O)(OCC)SCCCCCCCCN1C(=O)c2ccccc2C1=O
InChI	InChI=1S/C20H30NO5PS/c1-3-25-27(24,26-4-2)28-16-12-8-6-5-7-11-15-21-19(22)17-13-9-10-14-18(17)20(21)23/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3

InChI Key

LBUJBVTUEAMMBQ-UHFFFAOYSA-N

Smiles

CCOP(=O)(OCC)SCCCCCCCCN1C(=O)c2ccccc2C1=O

InChI

InChI=1S/C20H30NO5PS/c1-3-25-27(24,26-4-2)28-16-12-8-6-5-7-11-15-21-19(22)17-13-9-10-14-18(17)20(21)23/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3

Property Name	Value
Molecular Formula	C20H30NO5PS
Molecular Weight	427.49
AlogP	4.24
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	14.0
Polar Surface Area	108.02
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C20H30NO5PS

Molecular Weight

427.49

AlogP

4.24

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

14.0

Polar Surface Area

108.02

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

28.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Hydrolase	-	13840	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Hydrolase

13840

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Drosophila melanogaster	-	4500	-	-	-
Musca domestica	-	13840	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Drosophila melanogaster

4500

Musca domestica

13840

Resources	Reference
ChEMBL	CHEMBL2252721
PubChem	76308300

Resources

Reference

ChEMBL

CHEMBL2252721

PubChem

76308300

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...

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Last update: Monday, 3 November 2025

S-8-(1,3-DIOXOISOINDOLIN-2-YL)OCTYL O,O-DIETHYL PHOSPHOROTHIOATE

Structure

Physicochemical Descriptors

Pharmacology

Cross References