EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID20891093

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID20891093


InChI Key	SFSQQVSTVHUNRS-UHFFFAOYSA-M
Smiles	[Na+].N#CCCN(C1=CC=C(N=NC2=CC=C(N=NC3=CC=C(OCCOS(=O)(=O)[O-])C=C3)C(=C2)C)C=C1)CC
InChI	InChI=1/C26H28N6O5S.Na/c1-3-32(16-4-15-27)24-10-5-21(6-11-24)28-30-23-9-14-26(20(2)19-23)31-29-22-7-12-25(13-8-22)36-17-18-37-38(33,34)35;/h5-14,19H,3-4,16-18H2,1-2H3,(H,33,34,35);/q;+1/p-1

InChI Key

SFSQQVSTVHUNRS-UHFFFAOYSA-M

Smiles

[Na+].N#CCCN(C1=CC=C(N=NC2=CC=C(N=NC3=CC=C(OCCOS(=O)(=O)[O-])C=C3)C(=C2)C)C=C1)CC

InChI

InChI=1/C26H28N6O5S.Na/c1-3-32(16-4-15-27)24-10-5-21(6-11-24)28-30-23-9-14-26(20(2)19-23)31-29-22-7-12-25(13-8-22)36-17-18-37-38(33,34)35;/h5-14,19H,3-4,16-18H2,1-2H3,(H,33,34,35);/q;+1/p-1

Property Name	Value
Molecular Formula	C26H28N6O5S
Molecular Weight	558.17
AlogP	3.43
Hydrogen Bond Acceptor	11.0
Number of Rotational Bond	13.0
Polar Surface Area	152.13
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C26H28N6O5S

Molecular Weight

558.17

AlogP

3.43

Hydrogen Bond Acceptor

11.0

Number of Rotational Bond

13.0

Polar Surface Area

152.13

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	75627-15-5
NORMAN SUSDAT
PubChem	173443

Resources

Reference

CAS NUMBER

75627-15-5

NORMAN SUSDAT

PubChem

173443

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

2-[4-[[4-[[4-[(2-CYANOETHYL)ETHYLAMINO]PHENYL]AZO]-2-METHYLPHENYL]AZO]PHENOXY]ETHYL SODIUM SULPHATE

Structure

Physicochemical Descriptors

Cross References