EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1069796

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1069796


InChI Key	LPVTZQLZNSDOAF-UHFFFAOYSA-N
Smiles	ClS(=O)(=O)c1ccc2cc(OS(=O)(=O)c3ccccc3)c(OS(=O)(=O)c3ccccc3)cc2c1
InChI	InChI=1S/C22H15ClO8S3/c23-32(24,25)20-12-11-16-14-21(30-33(26,27)18-7-3-1-4-8-18)22(15-17(16)13-20)31-34(28,29)19-9-5-2-6-10-19/h1-15H

InChI Key

LPVTZQLZNSDOAF-UHFFFAOYSA-N

Smiles

ClS(=O)(=O)c1ccc2cc(OS(=O)(=O)c3ccccc3)c(OS(=O)(=O)c3ccccc3)cc2c1

InChI

InChI=1S/C22H15ClO8S3/c23-32(24,25)20-12-11-16-14-21(30-33(26,27)18-7-3-1-4-8-18)22(15-17(16)13-20)31-34(28,29)19-9-5-2-6-10-19/h1-15H

Property Name	Value
Molecular Formula	C22H15Cl1O8S3
Molecular Weight	537.96
AlogP	4.3
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	7.0
Polar Surface Area	120.88
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C22H15Cl1O8S3

Molecular Weight

537.96

AlogP

4.3

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

7.0

Polar Surface Area

120.88

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	63217-39-0
NORMAN SUSDAT
PubChem	113157
ChemSpider	101416.0

Resources

Reference

CAS NUMBER

63217-39-0

NORMAN SUSDAT

PubChem

113157

ChemSpider

101416.0

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

2-NAPHTHALENESULFONYL CHLORIDE, 6,7-BIS[(PHENYLSULFONYL)OXY]-

Structure

Physicochemical Descriptors

Cross References