EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2XVT7TYQ4F
EPA CompTox	DTXSID00229471

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2XVT7TYQ4F

EPA CompTox

DTXSID00229471


InChI Key	FZBNEDQJQRMCNL-UHFFFAOYSA-N
Smiles	O=c1[nH]c(=S)sc(=S)[nH]1
InChI	InChI=1S/C3H2N2OS3/c6-1-4-2(7)9-3(8)5-1/h(H2,4,5,6,7,8)

InChI Key

FZBNEDQJQRMCNL-UHFFFAOYSA-N

Smiles

O=c1[nH]c(=S)sc(=S)[nH]1

InChI

InChI=1S/C3H2N2OS3/c6-1-4-2(7)9-3(8)5-1/h(H2,4,5,6,7,8)

Property Name	Value
Molecular Formula	C3H2N2O1S3
Molecular Weight	177.93
AlogP	1.26
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Polar Surface Area	46.01
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C3H2N2O1S3

Molecular Weight

177.93

AlogP

1.26

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Polar Surface Area

46.01

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	78972-27-7
NORMAN SUSDAT
FDA SRS	2XVT7TYQ4F
PubChem	12689221
ChemSpider	21163267.0

Resources

Reference

CAS NUMBER

78972-27-7

NORMAN SUSDAT

FDA SRS

2XVT7TYQ4F

PubChem

12689221

ChemSpider

21163267.0

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

2,6-DITHIOXOTETRAHYDRO-4H-1,3,5-THIADIAZIN-4-ONE

Structure

Physicochemical Descriptors

Cross References