EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID4067723

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID4067723


InChI Key	NASIMPHPKIXGNK-FMRNPKMESA-J
Smiles	[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC3=CC=C(C=CC4=CC=C(N=NC5=CC=C(N=NC6=CC=C(C=C6)S(=O)(=O)[O-])C=C5)C=C4S(=O)(=O)[O-])C(=C3)S(=O)(=O)[O-])C=C2)C=C1
InChI	InChI=1/C38H28N8O12S4.4Na/c47-59(48,49)35-19-15-31(16-20-35)41-39-27-7-11-29(12-8-27)43-45-33-5-3-25(37(23-33)61(53,54)55)1-2-26-4-6-34(24-38(26)62(56,57)58)46-44-30-13-9-28(10-14-30)40-42-32-17-21-36(22-18-32)60(50,51)52;;;;/h1-24H,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58);;;;/q;4*+1/p-4

InChI Key

NASIMPHPKIXGNK-FMRNPKMESA-J

Smiles

[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC3=CC=C(C=CC4=CC=C(N=NC5=CC=C(N=NC6=CC=C(C=C6)S(=O)(=O)[O-])C=C5)C=C4S(=O)(=O)[O-])C(=C3)S(=O)(=O)[O-])C=C2)C=C1

InChI

InChI=1/C38H28N8O12S4.4Na/c47-59(48,49)35-19-15-31(16-20-35)41-39-27-7-11-29(12-8-27)43-45-33-5-3-25(37(23-33)61(53,54)55)1-2-26-4-6-34(24-38(26)62(56,57)58)46-44-30-13-9-28(10-14-30)40-42-32-17-21-36(22-18-32)60(50,51)52;;;;/h1-24H,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58);;;;/q;4*+1/p-4

Property Name	Value
Molecular Formula	C38H28N8O12S4
Molecular Weight	1004.0
AlogP	-2.85
Hydrogen Bond Acceptor	20.0
Number of Rotational Bond	14.0
Polar Surface Area	327.68
Heavy Atoms	66.0

Property Name

Value

Molecular Formula

C38H28N8O12S4

Molecular Weight

1004.0

AlogP

-2.85

Hydrogen Bond Acceptor

20.0

Number of Rotational Bond

14.0

Polar Surface Area

327.68

Heavy Atoms

66.0

Resources	Reference
CAS NUMBER	32829-81-5
NORMAN SUSDAT
PubChem	6438076

Resources

Reference

CAS NUMBER

32829-81-5

NORMAN SUSDAT

PubChem

6438076

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

TETRASODIUM 4,4'-BIS[[P-[(P-SULPHONATOPHENYL)AZO]PHENYL]AZO]STILBENE-2,2'-DISULPHONATE

Structure

Physicochemical Descriptors

Cross References