EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7X8MDV4S8A
EPA CompTox	DTXSID60189183

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7X8MDV4S8A

EPA CompTox

DTXSID60189183


InChI Key	PRQPWOFXPDTCSM-UHFFFAOYSA-N
Smiles	COc1ccc(nn1)N(C(C)=O)S(=O)(=O)c1ccc(N)cc1
InChI	InChI=1S/C13H14N4O4S/c1-9(18)17(12-7-8-13(21-2)16-15-12)22(19,20)11-5-3-10(14)4-6-11/h3-8H,14H2,1-2H3

InChI Key

PRQPWOFXPDTCSM-UHFFFAOYSA-N

Smiles

COc1ccc(nn1)N(C(C)=O)S(=O)(=O)c1ccc(N)cc1

InChI

InChI=1S/C13H14N4O4S/c1-9(18)17(12-7-8-13(21-2)16-15-12)22(19,20)11-5-3-10(14)4-6-11/h3-8H,14H2,1-2H3

Property Name	Value
Molecular Formula	C13H14N4O4S1
Molecular Weight	322.07
AlogP	0.81
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	115.48
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C13H14N4O4S1

Molecular Weight

322.07

AlogP

0.81

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

115.48

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	3568-43-2
NORMAN SUSDAT
FDA SRS	7X8MDV4S8A
PubChem	19122
ChemSpider	18043.0

Resources

Reference

CAS NUMBER

3568-43-2

NORMAN SUSDAT

FDA SRS

7X8MDV4S8A

PubChem

19122

ChemSpider

18043.0

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

SULFAMETHOXYPYRIDAZINE ACETYL

Structure

Physicochemical Descriptors

Cross References