EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID3070753

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID3070753


InChI Key	IEUXFXYXYRJXLU-MBCFVHIPSA-J
Smiles	[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=C2C3=NN(N=C3C=CC2=C(C1)S(=O)(=O)[O-])C4=CC=C(C=CC5=CC=C(N)C=C5S(=O)(=O)[O-])C(=C4)S(=O)(=O)[O-]
InChI	InChI=1/C24H18N4O12S4.4Na/c25-15-5-3-13(21(9-15)42(32,33)34)1-2-14-4-6-16(10-22(14)43(35,36)37)28-26-20-8-7-18-19(24(20)27-28)11-17(41(29,30)31)12-23(18)44(38,39)40;;;;/h1-12H,25H2,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40);;;;/q;4*+1/p-4

InChI Key

IEUXFXYXYRJXLU-MBCFVHIPSA-J

Smiles

[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=C2C3=NN(N=C3C=CC2=C(C1)S(=O)(=O)[O-])C4=CC=C(C=CC5=CC=C(N)C=C5S(=O)(=O)[O-])C(=C4)S(=O)(=O)[O-]

InChI

InChI=1/C24H18N4O12S4.4Na/c25-15-5-3-13(21(9-15)42(32,33)34)1-2-14-4-6-16(10-22(14)43(35,36)37)28-26-20-8-7-18-19(24(20)27-28)11-17(41(29,30)31)12-23(18)44(38,39)40;;;;/h1-12H,25H2,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40);;;;/q;4*+1/p-4

Property Name	Value
Molecular Formula	C24H18N4O12S4
Molecular Weight	769.91
AlogP	-11.04
Hydrogen Bond Acceptor	16.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	285.53
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C24H18N4O12S4

Molecular Weight

769.91

AlogP

-11.04

Hydrogen Bond Acceptor

16.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

285.53

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	67875-19-8
NORMAN SUSDAT
PubChem	6437165

Resources

Reference

CAS NUMBER

67875-19-8

NORMAN SUSDAT

PubChem

6437165

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 2-[4-[2-(4-AMINO-2-SULPHONATOPHENYL)VINYL]-3-SULPHONATOPHENYL]-2H-NAPHTHO[1,2-D]TRIAZOLE-6,8-DISULPHONATE

Structure

Physicochemical Descriptors

Cross References