EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID50889908

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID50889908


InChI Key	XDBJGIVOWJUBRN-UHFFFAOYSA-K
Smiles	[Na+].[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(N=NC3=C(O)C=4C(C=C3S(=O)(=O)[O-])=CC(=C(N=NC5=CC=C(N)C=C5)C4N)S(=O)(=O)[O-])C=C2)=CC=C1O
InChI	InChI=1/C29H22N8O10S2.3Na/c30-15-1-3-16(4-2-15)33-36-26-22(48(42,43)44)11-14-12-23(49(45,46)47)27(28(39)24(14)25(26)31)37-34-18-7-5-17(6-8-18)32-35-19-9-10-21(38)20(13-19)29(40)41;;;/h1-13,38-39H,30-31H2,(H,40,41)(H,42,43,44)(H,45,46,47);;;/q;3*+1/p-3

InChI Key

XDBJGIVOWJUBRN-UHFFFAOYSA-K

Smiles

[Na+].[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(N=NC3=C(O)C=4C(C=C3S(=O)(=O)[O-])=CC(=C(N=NC5=CC=C(N)C=C5)C4N)S(=O)(=O)[O-])C=C2)=CC=C1O

InChI

InChI=1/C29H22N8O10S2.3Na/c30-15-1-3-16(4-2-15)33-36-26-22(48(42,43)44)11-14-12-23(49(45,46)47)27(28(39)24(14)25(26)31)37-34-18-7-5-17(6-8-18)32-35-19-9-10-21(38)20(13-19)29(40)41;;;/h1-13,38-39H,30-31H2,(H,40,41)(H,42,43,44)(H,45,46,47);;;/q;3*+1/p-3

Property Name	Value
Molecular Formula	C29H22N8O10S2
Molecular Weight	772.04
AlogP	-4.73
Hydrogen Bond Acceptor	16.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	9.0
Polar Surface Area	321.19
Heavy Atoms	52.0

Property Name

Value

Molecular Formula

C29H22N8O10S2

Molecular Weight

772.04

AlogP

-4.73

Hydrogen Bond Acceptor

16.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

9.0

Polar Surface Area

321.19

Heavy Atoms

52.0

Resources	Reference
CAS NUMBER	67990-23-2
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

67990-23-2

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

TRISODIUM 5-[[4-[[8-AMINO-7-[(4-AMINOPHENYL)AZO]-1-HYDROXY-3,6-DISULPHONATO-2-NAPHTHYL]AZO]PHENYL]AZO]SALICYLATE

Structure

Physicochemical Descriptors

Cross References