EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID50890231

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID50890231


InChI Key	VPMRIEZGYICHGJ-UHFFFAOYSA-J
Smiles	[Na+].[Na+].[Na+].[Na+].O=C(NC=1C=CC(N=NC=2C=C3C(C=C(C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])=C(C2)S(=O)(=O)[O-])=C4C=CC=C(C14)S(=O)(=O)[O-])C5=CC=C6N=C(Cl)C(Cl)=NC6=C5
InChI	InChI=1/C29H17Cl2N5O13S4.4Na/c30-27-28(31)33-22-8-13(4-5-20(22)32-27)29(37)34-21-7-6-19(16-2-1-3-23(26(16)21)51(41,42)43)36-35-14-9-17-18(24(10-14)52(44,45)46)11-15(50(38,39)40)12-25(17)53(47,48)49;;;;/h1-12H,(H,34,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49);;;;/q;4*+1/p-4

InChI Key

VPMRIEZGYICHGJ-UHFFFAOYSA-J

Smiles

[Na+].[Na+].[Na+].[Na+].O=C(NC=1C=CC(N=NC=2C=C3C(C=C(C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])=C(C2)S(=O)(=O)[O-])=C4C=CC=C(C14)S(=O)(=O)[O-])C5=CC=C6N=C(Cl)C(Cl)=NC6=C5

InChI

InChI=1/C29H17Cl2N5O13S4.4Na/c30-27-28(31)33-22-8-13(4-5-20(22)32-27)29(37)34-21-7-6-19(16-2-1-3-23(26(16)21)51(41,42)43)36-35-14-9-17-18(24(10-14)52(44,45)46)11-15(50(38,39)40)12-25(17)53(47,48)49;;;;/h1-12H,(H,34,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49);;;;/q;4*+1/p-4

Property Name	Value
Molecular Formula	C29H17Cl2N5O13S4
Molecular Weight	928.84
AlogP	-7.93
Hydrogen Bond Acceptor	17.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	311.89
Heavy Atoms	57.0

Property Name

Value

Molecular Formula

C29H17Cl2N5O13S4

Molecular Weight

928.84

AlogP

-7.93

Hydrogen Bond Acceptor

17.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

311.89

Heavy Atoms

57.0

Resources	Reference
CAS NUMBER	72639-29-3
NORMAN SUSDAT
PubChem	166292

Resources

Reference

CAS NUMBER

72639-29-3

NORMAN SUSDAT

PubChem

166292

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 7-[[4-[[(2,3-DICHLORO-6-QUINOXALINYL)CARBONYL]AMINO]-5-SULPHONATO-1-NAPHTHYL]AZO]NAPHTHALENE-1,3,5-TRISULPHONATE

Structure

Physicochemical Descriptors

Cross References