EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Salt-form


InChI Key	QPHLPODATIAFML-UHFFFAOYSA-M
Smiles	[Na+].O=S(=O)([O-])C1=CC=C(C=C1)NC2=CC=C(N=NC3=CC=C(OS(=O)(=O)C4=CC=C(C=C4)C)C(=C3)C)C=C2
InChI	InChI=1/C26H23N3O6S2.Na/c1-18-3-12-25(13-4-18)37(33,34)35-26-16-11-23(17-19(26)2)29-28-22-7-5-20(6-8-22)27-21-9-14-24(15-10-21)36(30,31)32;/h3-17,27H,1-2H3,(H,30,31,32);/q;+1/p-1

InChI Key

QPHLPODATIAFML-UHFFFAOYSA-M

Smiles

[Na+].O=S(=O)([O-])C1=CC=C(C=C1)NC2=CC=C(N=NC3=CC=C(OS(=O)(=O)C4=CC=C(C=C4)C)C(=C3)C)C=C2

InChI

InChI=1/C26H23N3O6S2.Na/c1-18-3-12-25(13-4-18)37(33,34)35-26-16-11-23(17-19(26)2)29-28-22-7-5-20(6-8-22)27-21-9-14-24(15-10-21)36(30,31)32;/h3-17,27H,1-2H3,(H,30,31,32);/q;+1/p-1

Property Name	Value
Molecular Formula	C26H23N3O6S2
Molecular Weight	559.08
AlogP	3.14
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	137.32
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C26H23N3O6S2

Molecular Weight

559.08

AlogP

3.14

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

137.32

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	82457-23-6
NORMAN SUSDAT
PubChem	3019060

Resources

Reference

CAS NUMBER

82457-23-6

NORMAN SUSDAT

PubChem

3019060

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...

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Last update: Monday, 3 November 2025

SODIUM 4-[4-[[3-METHYL-4-[[(P-TOLYL)SULPHONYL]OXY]PHENYL]AZO]ANILINO]BENZENESULPHONATE

Structure

Physicochemical Descriptors

Cross References