EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JMN7DQ6WZ3
EPA CompTox	DTXSID80177027

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JMN7DQ6WZ3

EPA CompTox

DTXSID80177027


InChI Key	SQNVFBHILRFQJY-UHFFFAOYSA-N
Smiles	CNS(=O)(=O)NC
InChI	InChI=1S/C2H8N2O2S/c1-3-7(5,6)4-2/h3-4H,1-2H3

InChI Key

SQNVFBHILRFQJY-UHFFFAOYSA-N

Smiles

CNS(=O)(=O)NC

InChI

InChI=1S/C2H8N2O2S/c1-3-7(5,6)4-2/h3-4H,1-2H3

Property Name	Value
Molecular Formula	C2H8N2O2S1
Molecular Weight	124.03
AlogP	-1.33
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	58.2
Heavy Atoms	7.0

Property Name

Value

Molecular Formula

C2H8N2O2S1

Molecular Weight

124.03

AlogP

-1.33

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

58.2

Heavy Atoms

7.0

Resources	Reference
CAS NUMBER	22504-72-9
NORMAN SUSDAT
FDA SRS	JMN7DQ6WZ3
PubChem	89736
ChemSpider	80995.0

Resources

Reference

CAS NUMBER

22504-72-9

NORMAN SUSDAT

FDA SRS

JMN7DQ6WZ3

PubChem

89736

ChemSpider

80995.0

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

DIMETHYL-DIAMINE-SULFONE

Structure

Physicochemical Descriptors

Cross References