EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	9J2D436891
EPA CompTox	DTXSID2041707

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

9J2D436891

EPA CompTox

DTXSID2041707


InChI Key	NMZNGCLVMMUXIC-ZQGAZYNISA-L
Smiles	[Na+].[Na+].[O-]S(=O)(=O)c1ccc(N/N=C/2C=CC(=O)/C(=NNc3ccc(c4ccccc34)S(=O)(=O)[O-])/C2=O)c2ccccc12
InChI	InChI=1S/C26H18N4O8S2/c31-22-12-9-21(29-27-19-10-13-23(39(33,34)35)17-7-3-1-5-15(17)19)26(32)25(22)30-28-20-11-14-24(40(36,37)38)18-8-4-2-6-16(18)20/h1-14,27-28H,(H,33,34,35)(H,36,37,38)/b29-21+,30-25+

InChI Key

NMZNGCLVMMUXIC-ZQGAZYNISA-L

Smiles

[Na+].[Na+].[O-]S(=O)(=O)c1ccc(N/N=C/2C=CC(=O)/C(=NNc3ccc(c4ccccc34)S(=O)(=O)[O-])/C2=O)c2ccccc12

InChI

InChI=1S/C26H18N4O8S2/c31-22-12-9-21(29-27-19-10-13-23(39(33,34)35)17-7-3-1-5-15(17)19)26(32)25(22)30-28-20-11-14-24(40(36,37)38)18-8-4-2-6-16(18)20/h1-14,27-28H,(H,33,34,35)(H,36,37,38)/b29-21+,30-25+

Property Name	Value
Molecular Formula	C26H18N4O8S2
Molecular Weight	578.06
AlogP	1.94
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	191.66
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C26H18N4O8S2

Molecular Weight

578.06

AlogP

1.94

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

191.66

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	5850-16-8
NORMAN SUSDAT
FDA SRS	9J2D436891
ChemSpider	21172190.0

Resources

Reference

CAS NUMBER

5850-16-8

NORMAN SUSDAT

FDA SRS

9J2D436891

ChemSpider

21172190.0

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 BROWN 14, DISODIUM SALT

Structure

Physicochemical Descriptors

Cross References