EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID80889491

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID80889491


InChI Key	DPCLMWZFRAYCIS-UHFFFAOYSA-K
Smiles	[Na+].[Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C(N)=C3C(C=C(C(N=NC4=CC=C(C=C4)S(=O)(=O)[O-])=C3O)S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])C=C1
InChI	InChI=1/C22H16N6O12S3.3Na/c23-19-18-11(9-16(42(35,36)37)20(19)26-24-12-1-5-14(6-2-12)28(30)31)10-17(43(38,39)40)21(22(18)29)27-25-13-3-7-15(8-4-13)41(32,33)34;;;/h1-10,29H,23H2,(H,32,33,34)(H,35,36,37)(H,38,39,40);;;/q;3*+1/p-3

InChI Key

DPCLMWZFRAYCIS-UHFFFAOYSA-K

Smiles

[Na+].[Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C(N)=C3C(C=C(C(N=NC4=CC=C(C=C4)S(=O)(=O)[O-])=C3O)S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])C=C1

InChI

InChI=1/C22H16N6O12S3.3Na/c23-19-18-11(9-16(42(35,36)37)20(19)26-24-12-1-5-14(6-2-12)28(30)31)10-17(43(38,39)40)21(22(18)29)27-25-13-3-7-15(8-4-13)41(32,33)34;;;/h1-10,29H,23H2,(H,32,33,34)(H,35,36,37)(H,38,39,40);;;/q;3*+1/p-3

Property Name	Value
Molecular Formula	C22H17N6O12S3
Molecular Weight	717.94
AlogP	-5.7
Hydrogen Bond Acceptor	16.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	310.43
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C22H17N6O12S3

Molecular Weight

717.94

AlogP

-5.7

Hydrogen Bond Acceptor

16.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

310.43

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	5850-37-3
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

5850-37-3

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 4-AMINO-5-HYDROXY-3-[(4-NITROPHENYL)AZO]-6-[(4-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE

Structure

Physicochemical Descriptors

Cross References