EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID10890136

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID10890136


InChI Key	CEFUNLRFHCXGOO-UHFFFAOYSA-L
Smiles	[K+].[K+].OCCN(CCO)C1=NC(NC2=CC=CC=C2)=NC(NC2=CC=C(C=CC3=CC=C(NC4=NC(=NC(NC5=CC=CC=C5)=N4)N(CCO)CCO)C=C3S([O-])(=O)=O)C(=C2)S([O-])(=O)=O)=N1
InChI	InChI=1S/C40H44N12O10S2.2K/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56;;/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;/q;2*+1/p-2

InChI Key

CEFUNLRFHCXGOO-UHFFFAOYSA-L

Smiles

[K+].[K+].OCCN(CCO)C1=NC(NC2=CC=CC=C2)=NC(NC2=CC=C(C=CC3=CC=C(NC4=NC(=NC(NC5=CC=CC=C5)=N4)N(CCO)CCO)C=C3S([O-])(=O)=O)C(=C2)S([O-])(=O)=O)=N1

InChI

InChI=1S/C40H44N12O10S2.2K/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56;;/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;/q;2*+1/p-2

Property Name	Value
Molecular Formula	C40H42K2N12O10S2
Molecular Weight	992.19
AlogP	-5.71
Hydrogen Bond Acceptor	18.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	18.0
Polar Surface Area	340.18
Heavy Atoms	66.0

Property Name

Value

Molecular Formula

C40H42K2N12O10S2

Molecular Weight

992.19

AlogP

-5.71

Hydrogen Bond Acceptor

18.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

18.0

Polar Surface Area

340.18

Heavy Atoms

66.0

Resources	Reference
CAS NUMBER	71230-67-6
NORMAN SUSDAT
PubChem	172759

Resources

Reference

CAS NUMBER

71230-67-6

NORMAN SUSDAT

PubChem

172759

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

DIPOTASSIUM 4,4'-BIS[6-ANILINO-4-[BIS(2-HYDROXYETHYL)AMINO-1,3,5-TRIAZIN-2-YL]AMINO]STILBENE-2,2'-DISULPHONATE

Structure

Physicochemical Descriptors

Cross References