EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60183626

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60183626


InChI Key	BQWXNGQUOGGJAU-UHFFFAOYSA-N
Smiles	OS(=O)(=O)c1cc2c([nH]c(=S)s2)cc1
InChI	InChI=1S/C7H5NO3S3/c9-14(10,11)4-1-2-5-6(3-4)13-7(12)8-5/h1-3H,(H,8,12)(H,9,10,11)

InChI Key

BQWXNGQUOGGJAU-UHFFFAOYSA-N

Smiles

OS(=O)(=O)c1cc2c([nH]c(=S)s2)cc1

InChI

InChI=1S/C7H5NO3S3/c9-14(10,11)4-1-2-5-6(3-4)13-7(12)8-5/h1-3H,(H,8,12)(H,9,10,11)

Property Name	Value
Molecular Formula	C7H5N1O3S3
Molecular Weight	246.94
AlogP	1.83
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	67.26
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C7H5N1O3S3

Molecular Weight

246.94

AlogP

1.83

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

67.26

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	29401-60-3
NORMAN SUSDAT
PubChem	2802159
ChemSpider	2080842.0

Resources

Reference

CAS NUMBER

29401-60-3

NORMAN SUSDAT

PubChem

2802159

ChemSpider

2080842.0

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

2,3-DIHYDRO-2-THIOXOBENZOTHIAZOLE-6-SULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References