EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Salt-form


InChI Key	JASSZWULUSJCFH-SEPHDYHBSA-L
Smiles	[Na+].[Na+].O=S(=O)([O-])C1=CC(=CC=C1C=CC2=CC=C(C=C2S(=O)(=O)[O-])NC=3N=C(N=C(N3)N(CCO)CCO)N(CCO)CCO)NC=4N=C(N=C(N4)N(CCO)CCO)N(CCO)CCO
InChI	InChI=1/C36H52N12O14S2.2Na/c49-15-7-45(8-16-50)33-39-31(40-34(43-33)46(9-17-51)10-18-52)37-27-5-3-25(29(23-27)63(57,58)59)1-2-26-4-6-28(24-30(26)64(60,61)62)38-32-41-35(47(11-19-53)12-20-54)44-36(42-32)48(13-21-55)14-22-56;;/h1-6,23-24,49-56H,7-22H2,(H,57,58,59)(H,60,61,62)(H,37,39,40,43)(H,38,41,42,44);;/q;2*+1/p-2

InChI Key

JASSZWULUSJCFH-SEPHDYHBSA-L

Smiles

[Na+].[Na+].O=S(=O)([O-])C1=CC(=CC=C1C=CC2=CC=C(C=C2S(=O)(=O)[O-])NC=3N=C(N=C(N3)N(CCO)CCO)N(CCO)CCO)NC=4N=C(N=C(N4)N(CCO)CCO)N(CCO)CCO

InChI

InChI=1/C36H52N12O14S2.2Na/c49-15-7-45(8-16-50)33-39-31(40-34(43-33)46(9-17-51)10-18-52)37-27-5-3-25(29(23-27)63(57,58)59)1-2-26-4-6-28(24-30(26)64(60,61)62)38-32-41-35(47(11-19-53)12-20-54)44-36(42-32)48(13-21-55)14-22-56;;/h1-6,23-24,49-56H,7-22H2,(H,57,58,59)(H,60,61,62)(H,37,39,40,43)(H,38,41,42,44);;/q;2*+1/p-2

Property Name	Value
Molecular Formula	C36H52N12O14S2
Molecular Weight	984.28
AlogP	-10.46
Hydrogen Bond Acceptor	24.0
Hydrogen Bond Donor	10.0
Number of Rotational Bond	26.0
Polar Surface Area	397.06
Heavy Atoms	66.0

Property Name

Value

Molecular Formula

C36H52N12O14S2

Molecular Weight

984.28

AlogP

-10.46

Hydrogen Bond Acceptor

24.0

Hydrogen Bond Donor

10.0

Number of Rotational Bond

26.0

Polar Surface Area

397.06

Heavy Atoms

66.0

Resources	Reference
CAS NUMBER	3654-78-2
NORMAN SUSDAT
PubChem	6451581

Resources

Reference

CAS NUMBER

3654-78-2

NORMAN SUSDAT

PubChem

6451581

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

Structure

Physicochemical Descriptors

Cross References