EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KAW004A9ZC
EPA CompTox	DTXSID60239495

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KAW004A9ZC

EPA CompTox

DTXSID60239495


InChI Key	GLDAZAQRGCSFNP-UHFFFAOYSA-N
Smiles	COc1nn(C(=O)NS(=O)(=O)c2c(C)scc2C(O)=O)c(=O)n1C
InChI	InChI=1S/C11H12N4O7S2/c1-5-7(6(4-23-5)8(16)17)24(20,21)13-9(18)15-11(19)14(2)10(12-15)22-3/h4H,1-3H3,(H,13,18)(H,16,17)

InChI Key

GLDAZAQRGCSFNP-UHFFFAOYSA-N

Smiles

COc1nn(C(=O)NS(=O)(=O)c2c(C)scc2C(O)=O)c(=O)n1C

InChI

InChI=1S/C11H12N4O7S2/c1-5-7(6(4-23-5)8(16)17)24(20,21)13-9(18)15-11(19)14(2)10(12-15)22-3/h4H,1-3H3,(H,13,18)(H,16,17)

Property Name	Value
Molecular Formula	C11H12N4O7S2
Molecular Weight	376.01
AlogP	-0.19
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	153.08
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C11H12N4O7S2

Molecular Weight

376.01

AlogP

-0.19

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

153.08

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	936331-72-5
NORMAN SUSDAT
FDA SRS	KAW004A9ZC
PubChem	20056440
ChemSpider	16738658.0

Resources

Reference

CAS NUMBER

936331-72-5

NORMAN SUSDAT

FDA SRS

KAW004A9ZC

PubChem

20056440

ChemSpider

16738658.0

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, 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

4-((4,5-DIHYDRO-3-METHOXY-4-METHYL-5-OXO-1H-1,2,4-TRIAZOL-1-YL)CARBONYLSULFAMOYL)-5-METHYLTHIOPHENE-3-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References