EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70183692

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70183692


InChI Key	BLKZOCKYCALVQP-UHFFFAOYSA-N
Smiles	CSCc1nc2c([nH]1)cc(cc2)S(=O)(=O)O
InChI	InChI=1S/C9H10N2O3S2/c1-15-5-9-10-7-3-2-6(16(12,13)14)4-8(7)11-9/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14)

InChI Key

BLKZOCKYCALVQP-UHFFFAOYSA-N

Smiles

CSCc1nc2c([nH]1)cc(cc2)S(=O)(=O)O

InChI

InChI=1S/C9H10N2O3S2/c1-15-5-9-10-7-3-2-6(16(12,13)14)4-8(7)11-9/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14)

Property Name	Value
Molecular Formula	C9H10N2O3S2
Molecular Weight	258.01
AlogP	1.67
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	83.05
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C9H10N2O3S2

Molecular Weight

258.01

AlogP

1.67

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

83.05

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	29490-03-7
NORMAN SUSDAT
PubChem	122394
ChemSpider	109130.0

Resources

Reference

CAS NUMBER

29490-03-7

NORMAN SUSDAT

PubChem

122394

ChemSpider

109130.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

2-((METHYLTHIO)METHYL)-1H-BENZIMIDAZOLE-5-SULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References