EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W626X6MOE1
EPA CompTox	DTXSID8044672

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W626X6MOE1

EPA CompTox

DTXSID8044672


InChI Key	HRMOLDWRTCFZRP-KPOOZVEVSA-L
Smiles	[Na+].[Na+].CC(=O)Nc1ccc(N/N=C2/C(=O)c3c(cc(cc3NC(=O)C)S(=O)(=O)[O-])C=C2S(=O)(=O)[O-])cc1
InChI	InChI=1S/C20H18N4O9S2/c1-10(25)21-13-3-5-14(6-4-13)23-24-19-17(35(31,32)33)8-12-7-15(34(28,29)30)9-16(22-11(2)26)18(12)20(19)27/h3-9,23H,1-2H3,(H,21,25)(H,22,26)(H,28,29,30)(H,31,32,33)/b24-19+

InChI Key

HRMOLDWRTCFZRP-KPOOZVEVSA-L

Smiles

[Na+].[Na+].CC(=O)Nc1ccc(N/N=C2/C(=O)c3c(cc(cc3NC(=O)C)S(=O)(=O)[O-])C=C2S(=O)(=O)[O-])cc1

InChI

InChI=1S/C20H18N4O9S2/c1-10(25)21-13-3-5-14(6-4-13)23-24-19-17(35(31,32)33)8-12-7-15(34(28,29)30)9-16(22-11(2)26)18(12)20(19)27/h3-9,23H,1-2H3,(H,21,25)(H,22,26)(H,28,29,30)(H,31,32,33)/b24-19+

Property Name	Value
Molecular Formula	C20H18N4O9S2
Molecular Weight	522.05
AlogP	3.04
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	215.38
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C20H18N4O9S2

Molecular Weight

522.05

AlogP

3.04

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

215.38

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	4321-69-1
NORMAN SUSDAT
FDA SRS	W626X6MOE1
ChemSpider	5020440.0

Resources

Reference

CAS NUMBER

4321-69-1

NORMAN SUSDAT

FDA SRS

W626X6MOE1

ChemSpider

5020440.0

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. FOOD RED 11

Structure

Physicochemical Descriptors

Cross References