EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Salt-form


InChI Key	OHKMYCSVSRZSEM-UHFFFAOYSA-I
Smiles	[Na+].[Na+].[Na+].[Na+].[Na+].Clc5nc(Nc4ccc(c(N=Nc3c(cc2cc(c(N=Nc1cc(ccc1S([O-])(=O)=O)S([O-])(=O)=O)c(N)c2c3O)S([O-])(=O)=O)S([O-])(=O)=O)c4)S([O-])(=O)=O)nc(OCCOCC)n5
InChI	InChI=1/C29H26ClN9O18S5.5Na/c1-2-56-7-8-57-29-34-27(30)33-28(35-29)32-14-3-5-18(59(44,45)46)16(11-14)36-39-25-21(62(53,54)55)10-13-9-20(61(50,51)52)24(23(31)22(13)26(25)40)38-37-17-12-15(58(41,42)43)4-6-19(17)60(47,48)49;;;;;/h3-6,9-12,40H,2,7-8,31H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,32,33,34,35);;;;;/q;5*+1/p-5

InChI Key

OHKMYCSVSRZSEM-UHFFFAOYSA-I

Smiles

[Na+].[Na+].[Na+].[Na+].[Na+].Clc5nc(Nc4ccc(c(N=Nc3c(cc2cc(c(N=Nc1cc(ccc1S([O-])(=O)=O)S([O-])(=O)=O)c(N)c2c3O)S([O-])(=O)=O)S([O-])(=O)=O)c4)S([O-])(=O)=O)nc(OCCOCC)n5

InChI

InChI=1/C29H26ClN9O18S5.5Na/c1-2-56-7-8-57-29-34-27(30)33-28(35-29)32-14-3-5-18(59(44,45)46)16(11-14)36-39-25-21(62(53,54)55)10-13-9-20(61(50,51)52)24(23(31)22(13)26(25)40)38-37-17-12-15(58(41,42)43)4-6-19(17)60(47,48)49;;;;;/h3-6,9-12,40H,2,7-8,31H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,32,33,34,35);;;;;/q;5*+1/p-5

Property Name	Value
Molecular Formula	C29H21ClN9Na5O18S5
Molecular Weight	1092.88
AlogP	-13.37
Hydrogen Bond Acceptor	25.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	15.0
Polar Surface Area	454.08
Heavy Atoms	67.0

Property Name

Value

Molecular Formula

C29H21ClN9Na5O18S5

Molecular Weight

1092.88

AlogP

-13.37

Hydrogen Bond Acceptor

25.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

15.0

Polar Surface Area

454.08

Heavy Atoms

67.0

Resources	Reference
CAS NUMBER	83137-14-8
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

83137-14-8

NORMAN SUSDAT

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

PENTASODIUM 4-AMINO-6-[[5-[[4-CHLORO-6-(2-ETHOXYETHOXY)-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULPHONATOPHENYL]AZO]-3-[(2,5-DISULPHONATOPHENYL)AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONATE

Structure

Physicochemical Descriptors

Cross References