EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID40888021

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID40888021


InChI Key	TYIFQPRWCFZMKE-UHFFFAOYSA-M
Smiles	[Na+].O=C1N(N=C(C)C1N=NC2=CC=C(C=C2)N(CC=3C=CC=CC3)S(=O)(=O)C4=CC=C(C=C4)C)C5=CC(Cl)=C(C=C5Cl)S(=O)(=O)[O-]
InChI	InChI=1/C30H25Cl2N5O6S2.Na/c1-19-8-14-24(15-9-19)44(39,40)36(18-21-6-4-3-5-7-21)23-12-10-22(11-13-23)33-34-29-20(2)35-37(30(29)38)27-16-26(32)28(17-25(27)31)45(41,42)43;/h3-17,29H,18H2,1-2H3,(H,41,42,43);/q;+1/p-1

InChI Key

TYIFQPRWCFZMKE-UHFFFAOYSA-M

Smiles

[Na+].O=C1N(N=C(C)C1N=NC2=CC=C(C=C2)N(CC=3C=CC=CC3)S(=O)(=O)C4=CC=C(C=C4)C)C5=CC(Cl)=C(C=C5Cl)S(=O)(=O)[O-]

InChI

InChI=1/C30H25Cl2N5O6S2.Na/c1-19-8-14-24(15-9-19)44(39,40)36(18-21-6-4-3-5-7-21)23-12-10-22(11-13-23)33-34-29-20(2)35-37(30(29)38)27-16-26(32)28(17-25(27)31)45(41,42)43;/h3-17,29H,18H2,1-2H3,(H,41,42,43);/q;+1/p-1

Property Name	Value
Molecular Formula	C30H25Cl2N5O6S2
Molecular Weight	707.04
AlogP	3.48
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	9.0
Polar Surface Area	151.97
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C30H25Cl2N5O6S2

Molecular Weight

707.04

AlogP

3.48

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

9.0

Polar Surface Area

151.97

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	71873-42-2
NORMAN SUSDAT
PubChem	172926

Resources

Reference

CAS NUMBER

71873-42-2

NORMAN SUSDAT

PubChem

172926

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-[4-[[4-[BENZYL(P-TOLYLSULPHONYL)AMINO]PHENYL]AZO]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]-2,5-DICHLOROBENZENESULPHONATE

Structure

Physicochemical Descriptors

Cross References