EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Salt-form


InChI Key	KVOLHNFLLSXCOV-UHFFFAOYSA-L
Smiles	[Na+].[Na+].O=[N+]([O-])C1=CC=C(NC2=CC=C(N=NC3=CCC(N=NC4=CC=C(OS(=O)(=O)C5=CC=C(C=C5)C)C=C4)(C=6C=CC=CC36)S(=O)(=O)[O-])C=C2)C(=C1)S(=O)(=O)[O-]
InChI	InChI=1/C35H28N6O11S3.2Na/c1-23-6-17-29(18-7-23)54(47,48)52-28-15-12-26(13-16-28)38-40-35(55(49,50)51)21-20-32(30-4-2-3-5-31(30)35)39-37-25-10-8-24(9-11-25)36-33-19-14-27(41(42)43)22-34(33)53(44,45)46;;/h2-20,22,36H,21H2,1H3,(H,44,45,46)(H,49,50,51);;/q;2*+1/p-2

InChI Key

KVOLHNFLLSXCOV-UHFFFAOYSA-L

Smiles

[Na+].[Na+].O=[N+]([O-])C1=CC=C(NC2=CC=C(N=NC3=CCC(N=NC4=CC=C(OS(=O)(=O)C5=CC=C(C=C5)C)C=C4)(C=6C=CC=CC36)S(=O)(=O)[O-])C=C2)C(=C1)S(=O)(=O)[O-]

InChI

InChI=1/C35H28N6O11S3.2Na/c1-23-6-17-29(18-7-23)54(47,48)52-28-15-12-26(13-16-28)38-40-35(55(49,50)51)21-20-32(30-4-2-3-5-31(30)35)39-37-25-10-8-24(9-11-25)36-33-19-14-27(41(42)43)22-34(33)53(44,45)46;;/h2-20,22,36H,21H2,1H3,(H,44,45,46)(H,49,50,51);;/q;2*+1/p-2

Property Name	Value
Molecular Formula	C35H29N6O11S3
Molecular Weight	848.06
AlogP	1.34
Hydrogen Bond Acceptor	16.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	262.38
Heavy Atoms	57.0

Property Name

Value

Molecular Formula

C35H29N6O11S3

Molecular Weight

848.06

AlogP

1.34

Hydrogen Bond Acceptor

16.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

262.38

Heavy Atoms

57.0

Resources	Reference
CAS NUMBER	82508-83-6
NORMAN SUSDAT
PubChem	20846354

Resources

Reference

CAS NUMBER

82508-83-6

NORMAN SUSDAT

PubChem

20846354

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

DISODIUM 1-[[4-[[(4-METHYLPHENYL)SULPHONYL]OXY]PHENYL]AZO]-4-[[4-[(4-NITRO-2-SULPHONATOPHENYL)AMINO]PHENYL]AZO]NAPHTHALENESULPHONATE

Structure

Physicochemical Descriptors

Cross References