EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID9021213

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID9021213


InChI Key	SWGJCIMEBVHMTA-UHFFFAOYSA-K
Smiles	[Na+].[Na+].[Na+].Oc1ccc2cc(cc(c2c1N=Nc1ccc(c2ccccc12)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O
InChI	InChI=1S/C20H14N2O10S3.3Na/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3

InChI Key

SWGJCIMEBVHMTA-UHFFFAOYSA-K

Smiles

[Na+].[Na+].[Na+].Oc1ccc2cc(cc(c2c1N=Nc1ccc(c2ccccc12)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O

InChI

InChI=1S/C20H14N2O10S3.3Na/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3

Property Name	Value
Molecular Formula	C20H11N2Na3O10S3
Molecular Weight	603.93
AlogP	-6.45
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	216.55
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C20H11N2Na3O10S3

Molecular Weight

603.93

AlogP

-6.45

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

216.55

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	2611-82-7
NORMAN SUSDAT
PubChem	17466
ChemSpider	10468663.0

Resources

Reference

CAS NUMBER

2611-82-7

NORMAN SUSDAT

PubChem

17466

ChemSpider

10468663.0

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

C.I. ACID RED 18, TRISODIUM SALT

Structure

Physicochemical Descriptors

Cross References