EcoDrugPlus


Molecule Category	Free-form
UNII	3UQ7N6O63K
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	GRPRVIYRYGLIJU-UHFFFAOYSA-N
Smiles	CCOP(=O)(OCC)SCCSCC
InChI	InChI=1S/C8H19O3PS2/c1-4-10-12(9,11-5-2)14-8-7-13-6-3/h4-8H2,1-3H3

InChI Key

GRPRVIYRYGLIJU-UHFFFAOYSA-N

Smiles

CCOP(=O)(OCC)SCCSCC

InChI

InChI=1S/C8H19O3PS2/c1-4-10-12(9,11-5-2)14-8-7-13-6-3/h4-8H2,1-3H3

Property Name	Value
Molecular Formula	C8H19O3PS2
Molecular Weight	258.34
AlogP	2.05
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	9.0
Polar Surface Area	95.94
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H19O3PS2

Molecular Weight

258.34

AlogP

2.05

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

9.0

Polar Surface Area

95.94

Heavy Atoms

14.0

Resources	Reference
ChEMBL	CHEMBL1900921
FDA SRS	3UQ7N6O63K
PubChem	24723
SureChEMBL	SCHEMBL117918
ZINC	ZINC02015522

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

DEMETON S

Structure

Physicochemical Descriptors

Cross References