EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID90889907

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID90889907


InChI Key	HCJNKQYDGOEAGH-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(C=C5)[N+](=O)[O-])C4N)S(=O)(=O)[O-])C=C2)=CC=C1O
InChI	InChI=1/C29H20N8O12S2.3Na/c30-25-24-14(11-22(50(44,45)46)26(25)35-32-17-5-8-19(9-6-17)37(42)43)12-23(51(47,48)49)27(28(24)39)36-33-16-3-1-15(2-4-16)31-34-18-7-10-21(38)20(13-18)29(40)41;;;/h1-13,38-39H,30H2,(H,40,41)(H,44,45,46)(H,47,48,49);;;/q;3*+1/p-3

InChI Key

HCJNKQYDGOEAGH-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(C=C5)[N+](=O)[O-])C4N)S(=O)(=O)[O-])C=C2)=CC=C1O

InChI

InChI=1/C29H20N8O12S2.3Na/c30-25-24-14(11-22(50(44,45)46)26(25)35-32-17-5-8-19(9-6-17)37(42)43)12-23(51(47,48)49)27(28(24)39)36-33-16-3-1-15(2-4-16)31-34-18-7-10-21(38)20(13-18)29(40)41;;;/h1-13,38-39H,30H2,(H,40,41)(H,44,45,46)(H,47,48,49);;;/q;3*+1/p-3

Property Name	Value
Molecular Formula	C29H21N8O12S2
Molecular Weight	802.01
AlogP	-4.41
Hydrogen Bond Acceptor	17.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	10.0
Polar Surface Area	338.31
Heavy Atoms	54.0

Property Name

Value

Molecular Formula

C29H21N8O12S2

Molecular Weight

802.01

AlogP

-4.41

Hydrogen Bond Acceptor

17.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

10.0

Polar Surface Area

338.31

Heavy Atoms

54.0

Resources	Reference
CAS NUMBER	67990-22-1
NORMAN SUSDAT
PubChem	46829351

Resources

Reference

CAS NUMBER

67990-22-1

NORMAN SUSDAT

PubChem

46829351

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-1-HYDROXY-7-[(4-NITROPHENYL)AZO]-3,6-DISULPHONATO-2-NAPHTHYL]AZO]PHENYL]AZO]SALICYLATE

Structure

Physicochemical Descriptors

Cross References