HEXASODIUM 2,2'-[AZOBIS[(2-SULPHONATO-4,1-PHENYLENE)VINYLENE(3-SULPHONATO-4,1-PHENYLENE)]]BIS[2H-NAPHTHO[1,2-D]TRIAZOLE-5-SULPHONATE]

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Search structure


Keyword(s):	Human Metabolites
Molecule Category	Free-form

Structure


InChI Key	YHNSVZNUHTUJMW-UHFFFAOYSA-H
Smiles	[Na]OS(=O)(=O)c1cc(ccc1C=Cc2ccc(cc2S(=O)(=O)O[Na])n3nc4cc(c5ccccc5c4n3)S(=O)(=O)O[Na])N=Nc6ccc(C=Cc7ccc(cc7S(=O)(=O)O[Na])n8nc9cc(c%10ccccc%10c9n8)S(=O)(=O)O[Na])c(c6)S(=O)(=O)O[Na]
InChI	InChI=1/C48H32N8O18S6.6Na/c57-75(58,59)41-21-31(17-13-27(41)9-11-29-15-19-33(23-43(29)77(63,64)65)55-51-39-25-45(79(69,70)71)35-5-1-3-7-37(35)47(39)53-55)49-50-32-18-14-28(42(22-32)76(60,61)62)10-12-30-16-20-34(24-44(30)78(66,67)68)56-52-40-26-46(80(72,73)74)36-6-2-4-8-38(36)48(40)54-56;;;;;;/h1-26H,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74);;;;;;/q;6*+1/p-6/rC48H26N8Na6O18S6/c57-75-81(63,64)41-21-31(17-13-27(41)9-11-29-15-19-33(23-43(29)83(67,68)77-59)55-51-39-25-45(85(71,72)79-61)35-5-1-3-7-37(35)47(39)53-55)49-50-32-18-14-28(42(22-32)82(65,66)76-58)10-12-30-16-20-34(24-44(30)84(69,70)78-60)56-52-40-26-46(86(73,74)80-62)36-6-2-4-8-38(36)48(40)54-56/h1-26H

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C48H32N8O18S6.6Na
Molecular Weight	1331.91
AlogP	4.95
Hydrogen Bond Acceptor	26.0
Number of Rotational Bond	20.0
Polar Surface Area	346.36
Heavy Atoms	86.0

Cross References

Resources	Reference
CAS NUMBER	12222-60-5
NORMAN SUSDAT

CONTENTS

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025