EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8071227

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8071227


InChI Key	WUUGKDUMIQMLDN-UHFFFAOYSA-N
Smiles	O=C(NC=1C=CC2=C(O)C(N=NC3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)O)=C(C=C2C1)S(=O)(=O)O)C
InChI	InChI=1/C20H19N3O11S3/c1-12(24)21-15-4-7-17-13(10-15)11-18(36(28,29)30)19(20(17)25)23-22-14-2-5-16(6-3-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33)

InChI Key

WUUGKDUMIQMLDN-UHFFFAOYSA-N

Smiles

O=C(NC=1C=CC2=C(O)C(N=NC3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)O)=C(C=C2C1)S(=O)(=O)O)C

InChI

InChI=1/C20H19N3O11S3/c1-12(24)21-15-4-7-17-13(10-15)11-18(36(28,29)30)19(20(17)25)23-22-14-2-5-16(6-3-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33)

Property Name	Value
Molecular Formula	C20H19N3O11S3
Molecular Weight	573.02
AlogP	3.41
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	9.0
Polar Surface Area	229.65
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C20H19N3O11S3

Molecular Weight

573.02

AlogP

3.41

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

9.0

Polar Surface Area

229.65

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	68189-39-9
NORMAN SUSDAT
PubChem	174476

Resources

Reference

CAS NUMBER

68189-39-9

NORMAN SUSDAT

PubChem

174476

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

2-NAPHTHALENESULFONIC ACID, 7-(ACETYLAMINO)-4-HYDROXY-3-[[4-[[2-(SULFOOXY)ETHYL]SULFONYL]PHENYL]AZO]-

Structure

Physicochemical Descriptors

Cross References