EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	679WF9Q9W1
EPA CompTox	DTXSID60207654

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

679WF9Q9W1

EPA CompTox

DTXSID60207654


InChI Key	UMWWHOXOVPIGFD-UHFFFAOYSA-N
Smiles	Cn1[nH]c(=O)c(=O)[nH]c1=S
InChI	InChI=1S/C4H5N3O2S/c1-7-4(10)5-2(8)3(9)6-7/h1H3,(H,6,9)(H,5,8,10)

InChI Key

UMWWHOXOVPIGFD-UHFFFAOYSA-N

Smiles

Cn1[nH]c(=O)c(=O)[nH]c1=S

InChI

InChI=1S/C4H5N3O2S/c1-7-4(10)5-2(8)3(9)6-7/h1H3,(H,6,9)(H,5,8,10)

Property Name	Value
Molecular Formula	C4H5N3O2S1
Molecular Weight	159.01
AlogP	-0.46
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Polar Surface Area	70.91
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C4H5N3O2S1

Molecular Weight

159.01

AlogP

-0.46

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Polar Surface Area

70.91

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	58909-39-0
NORMAN SUSDAT
FDA SRS	679WF9Q9W1
PubChem	3034640
ChemSpider	2299076.0

Resources

Reference

CAS NUMBER

58909-39-0

NORMAN SUSDAT

FDA SRS

679WF9Q9W1

PubChem

3034640

ChemSpider

2299076.0

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-METHYL-3-SULFANYL-1,2-DIHYDRO-1,2,4-TRIAZINE-5,6-DIONE

Structure

Physicochemical Descriptors

Cross References