EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	QPY3C057X1
EPA CompTox	DTXSID2057601

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

QPY3C057X1

EPA CompTox

DTXSID2057601


InChI Key	ILXDTRQNTSANCL-UHFFFAOYSA-N
Smiles	[Na+].COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1
InChI	InChI=1/C13H15N3O4S.Na/c1-19-7-8-20-11-9-14-13(15-10-11)16-21(17,18)12-5-3-2-4-6-12;/h2-6,9-10H,7-8H2,1H3,(H,14,15,16);/q;+1

InChI Key

ILXDTRQNTSANCL-UHFFFAOYSA-N

Smiles

[Na+].COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1

InChI

InChI=1/C13H15N3O4S.Na/c1-19-7-8-20-11-9-14-13(15-10-11)16-21(17,18)12-5-3-2-4-6-12;/h2-6,9-10H,7-8H2,1H3,(H,14,15,16);/q;+1

Property Name	Value
Molecular Formula	C13H15N3NaO4S
Molecular Weight	332.07
AlogP	-1.69
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	90.41
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C13H15N3NaO4S

Molecular Weight

332.07

AlogP

-1.69

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

90.41

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	3459-20-9
NORMAN SUSDAT
FDA SRS	QPY3C057X1

Resources

Reference

CAS NUMBER

3459-20-9

NORMAN SUSDAT

FDA SRS

QPY3C057X1

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

GLYMIDINE SODIUM

Structure

Physicochemical Descriptors

Cross References