EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BCW6119347
EPA CompTox	DTXSID1032519

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BCW6119347

EPA CompTox

DTXSID1032519


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	C8H6N2O1S2
Molecular Weight	209.99
AlogP	2.19
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	1.0
Polar Surface Area	42.85
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H6N2O1S2

Molecular Weight

209.99

AlogP

2.19

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

1.0

Polar Surface Area

42.85

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	135158-54-2
NORMAN SUSDAT
FDA SRS	BCW6119347
PubChem	86412
ChemSpider	77928.0

Resources

Reference

CAS NUMBER

135158-54-2

NORMAN SUSDAT

FDA SRS

BCW6119347

PubChem

86412

ChemSpider

77928.0

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, 3 November 2025

ACIBENZOLAR-S-METHYL

Structure

Physicochemical Descriptors

Cross References