EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DWU177V2ET
EPA CompTox	DTXSID10187437

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DWU177V2ET

EPA CompTox

DTXSID10187437


InChI Key	IDYUFXLSXUPQOY-UHFFFAOYSA-N
Smiles	O=c1[nH]c(=S)[nH]c(=S)[nH]1
InChI	InChI=1S/C3H3N3OS2/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)

InChI Key

IDYUFXLSXUPQOY-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C3H3N3OS2/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)

Property Name	Value
Molecular Formula	C3H3N3O1S2
Molecular Weight	160.97
AlogP	0.15
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Polar Surface Area	58.9
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C3H3N3O1S2

Molecular Weight

160.97

AlogP

0.15

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Polar Surface Area

58.9

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	33776-96-4
NORMAN SUSDAT
FDA SRS	DWU177V2ET
PubChem	3034509
ChemSpider	2298949.0

Resources

Reference

CAS NUMBER

33776-96-4

NORMAN SUSDAT

FDA SRS

DWU177V2ET

PubChem

3034509

ChemSpider

2298949.0

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

TETRAHYDRO-4,6-DITHIOXO-1,3,5-TRIAZIN-2(1H)-ONE

Structure

Physicochemical Descriptors

Cross References