EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P6Q26TS6AU
EPA CompTox	DTXSID80212801

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P6Q26TS6AU

EPA CompTox

DTXSID80212801


InChI Key	KTFDYVNEGTXQCV-UHFFFAOYSA-N
Smiles	NS(=O)(=O)c1cccs1
InChI	InChI=1S/C4H5NO2S2/c5-9(6,7)4-2-1-3-8-4/h1-3H,(H2,5,6,7)

InChI Key

KTFDYVNEGTXQCV-UHFFFAOYSA-N

Smiles

NS(=O)(=O)c1cccs1

InChI

InChI=1S/C4H5NO2S2/c5-9(6,7)4-2-1-3-8-4/h1-3H,(H2,5,6,7)

Property Name	Value
Molecular Formula	C4H5N1O2S2
Molecular Weight	162.98
AlogP	0.4
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	60.16
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C4H5N1O2S2

Molecular Weight

162.98

AlogP

0.4

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

60.16

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	6339-87-3
NORMAN SUSDAT
FDA SRS	P6Q26TS6AU
PubChem	72881
ChemSpider	65713.0

Resources

Reference

CAS NUMBER

6339-87-3

NORMAN SUSDAT

FDA SRS

P6Q26TS6AU

PubChem

72881

ChemSpider

65713.0

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

2-THIOPHENESULFONAMIDE

Structure

Physicochemical Descriptors

Cross References