EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID60889378

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID60889378


InChI Key	KQHKSGRIBYJYFX-UHFFFAOYSA-J
Smiles	[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC=3C(O)=C(C=C4C=C(C=CC43)S(=O)(=O)[O-])S(=O)(=O)[O-])C(=C2)S(=O)(=O)[O-])C=C1
InChI	InChI=1/C22H16N4O13S4.4Na/c27-22-20(43(37,38)39)10-12-9-16(41(31,32)33)6-7-17(12)21(22)26-25-18-8-3-14(11-19(18)42(34,35)36)24-23-13-1-4-15(5-2-13)40(28,29)30;;;;/h1-11,27H,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39);;;;/q;4*+1/p-4

InChI Key

KQHKSGRIBYJYFX-UHFFFAOYSA-J

Smiles

[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC=3C(O)=C(C=C4C=C(C=CC43)S(=O)(=O)[O-])S(=O)(=O)[O-])C(=C2)S(=O)(=O)[O-])C=C1

InChI

InChI=1/C22H16N4O13S4.4Na/c27-22-20(43(37,38)39)10-12-9-16(41(31,32)33)6-7-17(12)21(22)26-25-18-8-3-14(11-19(18)42(34,35)36)24-23-13-1-4-15(5-2-13)40(28,29)30;;;;/h1-11,27H,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39);;;;/q;4*+1/p-4

Property Name	Value
Molecular Formula	C22H16N4O13S4
Molecular Weight	759.89
AlogP	-9.28
Hydrogen Bond Acceptor	16.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	298.47
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C22H16N4O13S4

Molecular Weight

759.89

AlogP

-9.28

Hydrogen Bond Acceptor

16.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

298.47

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	6226-79-5
NORMAN SUSDAT
PubChem	408829

Resources

Reference

CAS NUMBER

6226-79-5

NORMAN SUSDAT

PubChem

408829

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...

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Last update: Monday, 3 November 2025

TETRASODIUM 3-HYDROXY-4-(2-SULPHONATO-4-(4-SULPHONATOPHENYLAZO)PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE

Structure

Physicochemical Descriptors

Cross References