EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID50890019

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID50890019


InChI Key	KUEADJMKJSAMSJ-UHFFFAOYSA-K
Smiles	[Na+].[Na+].[Na+].O=C(NC1=CC=C(C=2C=CC=CC12)S(=O)(=O)[O-])C(N=NC3=CC=C(C4=NC=5C=CC(=C(C5S4)S(=O)(=O)[O-])C)C(=C3)S(=O)(=O)[O-])C(O)C
InChI	InChI=1/C28H24N4O11S4.3Na/c1-14-7-10-21-25(26(14)47(41,42)43)44-28(30-21)19-9-8-16(13-23(19)46(38,39)40)31-32-24(15(2)33)27(34)29-20-11-12-22(45(35,36)37)18-6-4-3-5-17(18)20;;;/h3-13,15,24,33H,1-2H3,(H,29,34)(H,35,36,37)(H,38,39,40)(H,41,42,43);;;/q;3*+1/p-3

InChI Key

KUEADJMKJSAMSJ-UHFFFAOYSA-K

Smiles

[Na+].[Na+].[Na+].O=C(NC1=CC=C(C=2C=CC=CC12)S(=O)(=O)[O-])C(N=NC3=CC=C(C4=NC=5C=CC(=C(C5S4)S(=O)(=O)[O-])C)C(=C3)S(=O)(=O)[O-])C(O)C

InChI

InChI=1/C28H24N4O11S4.3Na/c1-14-7-10-21-25(26(14)47(41,42)43)44-28(30-21)19-9-8-16(13-23(19)46(38,39)40)31-32-24(15(2)33)27(34)29-20-11-12-22(45(35,36)37)18-6-4-3-5-17(18)20;;;/h3-13,15,24,33H,1-2H3,(H,29,34)(H,35,36,37)(H,38,39,40)(H,41,42,43);;;/q;3*+1/p-3

Property Name	Value
Molecular Formula	C28H24N4O11S4
Molecular Weight	785.98
AlogP	-5.38
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	258.54
Heavy Atoms	50.0

Property Name

Value

Molecular Formula

C28H24N4O11S4

Molecular Weight

785.98

AlogP

-5.38

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

258.54

Heavy Atoms

50.0

Resources	Reference
CAS NUMBER	68966-85-8
NORMAN SUSDAT
PubChem	172333

Resources

Reference

CAS NUMBER

68966-85-8

NORMAN SUSDAT

PubChem

172333

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 2-[4-[[2-HYDROXY-1-[[(4-SULPHONATO-1-NAPHTHYL)AMINO]CARBONYL]PROPYL]AZO]SULPHONATOPHENYL]-6-METHYLBENZOTHIAZOLE-7-SULPHONATE

Structure

Physicochemical Descriptors

Cross References