EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID20889692

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID20889692


InChI Key	YHHNDMUNIZMJHF-CZEFNJPISA-L
Smiles	[Na+].[Na+].O=S(=O)([O-])C1=CC(=CC=C1C=CC2=CC=C(C=C2S(=O)(=O)[O-])NC3=NC(Cl)=NC(=N3)N(C)CCO)NC4=NC(Cl)=NC(=N4)N(C)CCO
InChI	InChI=1/C26H28Cl2N10O8S2.2Na/c1-37(9-11-39)25-33-21(27)31-23(35-25)29-17-7-5-15(19(13-17)47(41,42)43)3-4-16-6-8-18(14-20(16)48(44,45)46)30-24-32-22(28)34-26(36-24)38(2)10-12-40;;/h3-8,13-14,39-40H,9-12H2,1-2H3,(H,41,42,43)(H,44,45,46)(H,29,31,33,35)(H,30,32,34,36);;/q;2*+1/p-2

InChI Key

YHHNDMUNIZMJHF-CZEFNJPISA-L

Smiles

[Na+].[Na+].O=S(=O)([O-])C1=CC(=CC=C1C=CC2=CC=C(C=C2S(=O)(=O)[O-])NC3=NC(Cl)=NC(=N3)N(C)CCO)NC4=NC(Cl)=NC(=N4)N(C)CCO

InChI

InChI=1/C26H28Cl2N10O8S2.2Na/c1-37(9-11-39)25-33-21(27)31-23(35-25)29-17-7-5-15(19(13-17)47(41,42)43)3-4-16-6-8-18(14-20(16)48(44,45)46)30-24-32-22(28)34-26(36-24)38(2)10-12-40;;/h3-8,13-14,39-40H,9-12H2,1-2H3,(H,41,42,43)(H,44,45,46)(H,29,31,33,35)(H,30,32,34,36);;/q;2*+1/p-2

Property Name	Value
Molecular Formula	C26H28Cl2N10O8S2
Molecular Weight	786.05
AlogP	-5.46
Hydrogen Bond Acceptor	16.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	12.0
Polar Surface Area	269.2
Heavy Atoms	50.0

Property Name

Value

Molecular Formula

C26H28Cl2N10O8S2

Molecular Weight

786.05

AlogP

-5.46

Hydrogen Bond Acceptor

16.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

12.0

Polar Surface Area

269.2

Heavy Atoms

50.0

Resources	Reference
CAS NUMBER	25790-73-2
NORMAN SUSDAT
PubChem	6441462

Resources

Reference

CAS NUMBER

25790-73-2

NORMAN SUSDAT

PubChem

6441462

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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

Structure

Physicochemical Descriptors

Cross References