EcoDrugPlus


Synonyms	Acibenzolar-S-Methyl
Molecule Category	Free-form
UNII	BCW6119347
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 ...

Synonyms

Acibenzolar-S-Methyl

Molecule Category

Free-form

UNII

BCW6119347

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	UELITFHSCLAHKR-UHFFFAOYSA-N
Smiles	CSC(=O)c1cccc2nnsc12
InChI	InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3

InChI Key

UELITFHSCLAHKR-UHFFFAOYSA-N

Smiles

CSC(=O)c1cccc2nnsc12

InChI

InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3

Property Name	Value
Molecular Formula	C8H6N2OS2
Molecular Weight	210.28
AlogP	2.42
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	96.38
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H6N2OS2

Molecular Weight

210.28

AlogP

2.42

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

96.38

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

13.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Didymella rabiei	-	-	-	-	72.4

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Didymella rabiei

72.4

Resources	Reference
ChEMBL	CHEMBL425055
FDA SRS	BCW6119347
PubChem	86412
SureChEMBL	SCHEMBL50864
ZINC	ZINC05734520

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

ACIBENZOLAR-S-METHYL

Structure

Physicochemical Descriptors

Pharmacology

Cross References