EcoDrugPlus


Molecule Category	Free-form
UNII	68N5G08DJQ
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	DEDOPGXGGQYYMW-UHFFFAOYSA-N
Smiles	CCSC(=O)N1CCCCCC1
InChI	InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3

InChI Key

DEDOPGXGGQYYMW-UHFFFAOYSA-N

Smiles

CCSC(=O)N1CCCCCC1

InChI

InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3

Property Name	Value
Molecular Formula	C9H17NOS
Molecular Weight	187.3
AlogP	2.5
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	45.61
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H17NOS

Molecular Weight

187.3

AlogP

2.5

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

45.61

Molecular species

NEUTRAL

Aromatic Rings

0.0

Heavy Atoms

12.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Zea mays	-	380189396.32	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Zea mays

380189396.32

Resources	Reference
ChEMBL	CHEMBL1865916
FDA SRS	68N5G08DJQ
PubChem	16653
SureChEMBL	SCHEMBL63895

Resources

Reference

ChEMBL

FDA SRS

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

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