EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UMZ4J9738T
EPA CompTox	DTXSID10219964

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UMZ4J9738T

EPA CompTox

DTXSID10219964


InChI Key	ASXQSQWURKMTJE-UHFFFAOYSA-N
Smiles	Cc1nc2c([nH]c1=O)c(=O)[nH]c(=S)[nH]2
InChI	InChI=1S/C7H6N4O2S/c1-2-5(12)9-3-4(8-2)10-7(14)11-6(3)13/h1H3,(H,9,12)(H2,8,10,11,13,14)

InChI Key

ASXQSQWURKMTJE-UHFFFAOYSA-N

Smiles

Cc1nc2c([nH]c1=O)c(=O)[nH]c(=S)[nH]2

InChI

InChI=1S/C7H6N4O2S/c1-2-5(12)9-3-4(8-2)10-7(14)11-6(3)13/h1H3,(H,9,12)(H2,8,10,11,13,14)

Property Name	Value
Molecular Formula	C7H6N4O2S1
Molecular Weight	210.02
AlogP	0.02
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Polar Surface Area	91.76
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C7H6N4O2S1

Molecular Weight

210.02

AlogP

0.02

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Polar Surface Area

91.76

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	6967-57-3
NORMAN SUSDAT
FDA SRS	UMZ4J9738T
PubChem	3003790
ChemSpider	2274190.0

Resources

Reference

CAS NUMBER

6967-57-3

NORMAN SUSDAT

FDA SRS

UMZ4J9738T

PubChem

3003790

ChemSpider

2274190.0

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

1,2,3,5-TETRAHYDRO-7-METHYL-2-THIOXOPTERIDIN-4,6-DIONE

Structure

Physicochemical Descriptors

Cross References