EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D47T6W0FSQ
EPA CompTox	DTXSID60155363

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D47T6W0FSQ

EPA CompTox

DTXSID60155363


InChI Key	IPJUXBSYTYFATD-UHFFFAOYSA-N
Smiles	COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C)cc2)nn1
InChI	InChI=1S/C13H14N4O4S/c1-9(18)14-10-3-5-11(6-4-10)22(19,20)17-12-7-8-13(21-2)16-15-12/h3-8H,1-2H3,(H,14,18)(H,15,17)

InChI Key

IPJUXBSYTYFATD-UHFFFAOYSA-N

Smiles

COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C)cc2)nn1

InChI

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

Property Name	Value
Molecular Formula	C13H14N4O4S1
Molecular Weight	322.07
AlogP	1.89
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	113.77
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C13H14N4O4S1

Molecular Weight

322.07

AlogP

1.89

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

113.77

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	127-75-3
NORMAN SUSDAT
FDA SRS	D47T6W0FSQ
PubChem	67182
ChemSpider	5343.0

Resources

Reference

CAS NUMBER

127-75-3

NORMAN SUSDAT

FDA SRS

D47T6W0FSQ

PubChem

67182

ChemSpider

5343.0

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

N-ACETYLSULFAMETHOXYPYRIDAZINE

Structure

Physicochemical Descriptors

Cross References