EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID4027787

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID4027787


InChI Key	HFIYIRIMGZMCPC-UHFFFAOYSA-J
Smiles	[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])OCCS(=O)(=O)C1=CC=C(N=NC2=C(O)C=3C(C=C2S(=O)(=O)[O-])=CC(=C(N=NC4=CC=C(C=C4)S(=O)(=O)CCOS(=O)(=O)[O-])C3N)S(=O)(=O)[O-])C=C1
InChI	InChI=1/C26H25N5O19S6.4Na/c27-23-22-15(13-20(53(37,38)39)24(23)30-28-16-1-5-18(6-2-16)51(33,34)11-9-49-55(43,44)45)14-21(54(40,41)42)25(26(22)32)31-29-17-3-7-19(8-4-17)52(35,36)12-10-50-56(46,47)48;;;;/h1-8,13-14,32H,9-12,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48);;;;/q;4*+1/p-4

InChI Key

HFIYIRIMGZMCPC-UHFFFAOYSA-J

Smiles

[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])OCCS(=O)(=O)C1=CC=C(N=NC2=C(O)C=3C(C=C2S(=O)(=O)[O-])=CC(=C(N=NC4=CC=C(C=C4)S(=O)(=O)CCOS(=O)(=O)[O-])C3N)S(=O)(=O)[O-])C=C1

InChI

InChI=1/C26H25N5O19S6.4Na/c27-23-22-15(13-20(53(37,38)39)24(23)30-28-16-1-5-18(6-2-16)51(33,34)11-9-49-55(43,44)45)14-21(54(40,41)42)25(26(22)32)31-29-17-3-7-19(8-4-17)52(35,36)12-10-50-56(46,47)48;;;;/h1-8,13-14,32H,9-12,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48);;;;/q;4*+1/p-4

Property Name	Value
Molecular Formula	C26H25N5O19S6
Molecular Weight	990.87
AlogP	-11.01
Hydrogen Bond Acceptor	23.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	16.0
Polar Surface Area	411.23
Heavy Atoms	60.0

Property Name

Value

Molecular Formula

C26H25N5O19S6

Molecular Weight

990.87

AlogP

-11.01

Hydrogen Bond Acceptor

23.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

16.0

Polar Surface Area

411.23

Heavy Atoms

60.0

Resources	Reference
CAS NUMBER	17095-24-8
NORMAN SUSDAT
PubChem	135442968

Resources

Reference

CAS NUMBER

17095-24-8

NORMAN SUSDAT

PubChem

135442968

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...

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

Last update: Monday, 3 November 2025

TETRASODIUM 4-AMINO-5-HYDROXY-3,6-BIS[[4-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONATE

Structure

Physicochemical Descriptors

Cross References