EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form

Keyword(s):

Human Metabolites

Molecule Category

Salt-form


InChI Key	ZXAWZDMHFAYWRO-UHFFFAOYSA-M
Smiles	[Na+].O=C1N(N=C(C)C1N=NC=2C=CC=CC2OC3=CC=C(Cl)C=C3Cl)C4=CC(=CC=C4Cl)S(=O)(=O)[O-]
InChI	InChI=1/C22H15Cl3N4O5S.Na/c1-12-21(22(30)29(28-12)18-11-14(35(31,32)33)7-8-15(18)24)27-26-17-4-2-3-5-20(17)34-19-9-6-13(23)10-16(19)25;/h2-11,21H,1H3,(H,31,32,33);/q;+1/p-1

InChI Key

ZXAWZDMHFAYWRO-UHFFFAOYSA-M

Smiles

[Na+].O=C1N(N=C(C)C1N=NC=2C=CC=CC2OC3=CC=C(Cl)C=C3Cl)C4=CC(=CC=C4Cl)S(=O)(=O)[O-]

InChI

InChI=1/C22H15Cl3N4O5S.Na/c1-12-21(22(30)29(28-12)18-11-14(35(31,32)33)7-8-15(18)24)27-26-17-4-2-3-5-20(17)34-19-9-6-13(23)10-16(19)25;/h2-11,21H,1H3,(H,31,32,33);/q;+1/p-1

Property Name	Value
Molecular Formula	C22H15Cl3N4O5S
Molecular Weight	573.96
AlogP	3.22
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	6.0
Polar Surface Area	123.82
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C22H15Cl3N4O5S

Molecular Weight

573.96

AlogP

3.22

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

6.0

Polar Surface Area

123.82

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	84083-28-3
NORMAN SUSDAT
PubChem	3019653

Resources

Reference

CAS NUMBER

84083-28-3

NORMAN SUSDAT

PubChem

3019653

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

SODIUM 4-CHLORO-3-[4-[[2-(2,4-DICHLOROPHENOXY)PHENYL]AZO]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENESULPHONATE

Structure

Physicochemical Descriptors

Cross References