EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2070552

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2070552


InChI Key	PWYLBTOLSOJCAB-UHFFFAOYSA-N
Smiles	O=S(=O)(O)OCCS(=O)(=O)C=1C=C(OC)C=C(OC)C1N=NC=2C=C(C=3C=CC=CC3C2O)S(=O)(=O)O
InChI	InChI=1/C20H20N2O12S3/c1-32-12-9-16(33-2)19(18(10-12)35(24,25)8-7-34-37(29,30)31)22-21-15-11-17(36(26,27)28)13-5-3-4-6-14(13)20(15)23/h3-6,9-11,23H,7-8H2,1-2H3,(H,26,27,28)(H,29,30,31)

InChI Key

PWYLBTOLSOJCAB-UHFFFAOYSA-N

Smiles

O=S(=O)(O)OCCS(=O)(=O)C=1C=C(OC)C=C(OC)C1N=NC=2C=C(C=3C=CC=CC3C2O)S(=O)(=O)O

InChI

InChI=1/C20H20N2O12S3/c1-32-12-9-16(33-2)19(18(10-12)35(24,25)8-7-34-37(29,30)31)22-21-15-11-17(36(26,27)28)13-5-3-4-6-14(13)20(15)23/h3-6,9-11,23H,7-8H2,1-2H3,(H,26,27,28)(H,29,30,31)

Property Name	Value
Molecular Formula	C20H20N2O12S3
Molecular Weight	576.02
AlogP	2.82
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	10.0
Polar Surface Area	215.52
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C20H20N2O12S3

Molecular Weight

576.02

AlogP

2.82

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

10.0

Polar Surface Area

215.52

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	67674-29-7
NORMAN SUSDAT
PubChem	105529

Resources

Reference

CAS NUMBER

67674-29-7

NORMAN SUSDAT

PubChem

105529

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

3-[[2,4-DIMETHOXY-6-[[2-(SULPHOOXY)ETHYL]SULPHONYL]PHENYL]AZO]-4-HYDROXYNAPHTHALENE-1-SULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References