EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Salt-form


InChI Key	MZIAYJWJGNANGT-VAWYXSNFSA-P
Smiles	[Na+].[Na+].[Na+].[Na+].Cc1cc(cc(c1[N-][N+](=O)c2ccc(C=Cc3ccc(cc3[S]([O-])(=O)=O)[N+](=O)[N-]c4c(C)cc(cc4[S]([O-])(=O)=O)c5sc6ccccc6n5)c(c2)[S]([O-])(=O)=O)[S]([O-])(=O)=O)c7sc8ccccc8n7
InChI	InChI=1S/C42H30N6O14S6/c1-23-17-27(41-43-31-7-3-5-9-33(31)63-41)19-37(67(57,58)59)39(23)45-47(49)29-15-13-25(35(21-29)65(51,52)53)11-12-26-14-16-30(22-36(26)66(54,55)56)48(50)46-40-24(2)18-28(20-38(40)68(60,61)62)42-44-32-8-4-6-10-34(32)64-42/h3-22H,1-2H3,(H4-2,45,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62)/p+2/b12-11+

InChI Key

MZIAYJWJGNANGT-VAWYXSNFSA-P

Smiles

[Na+].[Na+].[Na+].[Na+].Cc1cc(cc(c1[N-][N+](=O)c2ccc(C=Cc3ccc(cc3[S]([O-])(=O)=O)[N+](=O)[N-]c4c(C)cc(cc4[S]([O-])(=O)=O)c5sc6ccccc6n5)c(c2)[S]([O-])(=O)=O)[S]([O-])(=O)=O)c7sc8ccccc8n7

InChI

InChI=1S/C42H30N6O14S6/c1-23-17-27(41-43-31-7-3-5-9-33(31)63-41)19-37(67(57,58)59)39(23)45-47(49)29-15-13-25(35(21-29)65(51,52)53)11-12-26-14-16-30(22-36(26)66(54,55)56)48(50)46-40-24(2)18-28(20-38(40)68(60,61)62)42-44-32-8-4-6-10-34(32)64-42/h3-22H,1-2H3,(H4-2,45,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62)/p+2/b12-11+

Property Name	Value
Molecular Formula	C42H32N6O14S6
Molecular Weight	1036.03
AlogP	5.99
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	13.0
Polar Surface Area	318.2
Heavy Atoms	68.0

Property Name

Value

Molecular Formula

C42H32N6O14S6

Molecular Weight

1036.03

AlogP

5.99

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

13.0

Polar Surface Area

318.2

Heavy Atoms

68.0

Resources	Reference
CAS NUMBER	63346-49-6
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

63346-49-6

NORMAN SUSDAT

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[[4-(2-BENZOTHIAZOLYL-6-METHYL)SULPHONATOPHENYL]AZOXY]STILBENE-2,2'-DISULPHONATE

Structure

Physicochemical Descriptors

Cross References