EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D24HP42U4T
EPA CompTox	DTXSID5059531

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D24HP42U4T

EPA CompTox

DTXSID5059531


InChI Key	HJKXLQIPODSWMB-UHFFFAOYSA-N
Smiles	ClS(=O)(=O)c1ccc(Oc2ccc(cc2)S(=O)(=O)Cl)cc1
InChI	InChI=1S/C12H8Cl2O5S2/c13-20(15,16)11-5-1-9(2-6-11)19-10-3-7-12(8-4-10)21(14,17)18/h1-8H

InChI Key

HJKXLQIPODSWMB-UHFFFAOYSA-N

Smiles

ClS(=O)(=O)c1ccc(Oc2ccc(cc2)S(=O)(=O)Cl)cc1

InChI

InChI=1S/C12H8Cl2O5S2/c13-20(15,16)11-5-1-9(2-6-11)19-10-3-7-12(8-4-10)21(14,17)18/h1-8H

Property Name	Value
Molecular Formula	C12H8Cl2O5S2
Molecular Weight	365.92
AlogP	3.33
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	77.51
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C12H8Cl2O5S2

Molecular Weight

365.92

AlogP

3.33

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

77.51

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	121-63-1
NORMAN SUSDAT
FDA SRS	D24HP42U4T
PubChem	8484
ChemSpider	8171.0

Resources

Reference

CAS NUMBER

121-63-1

NORMAN SUSDAT

FDA SRS

D24HP42U4T

PubChem

8484

ChemSpider

8171.0

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

BENZENESULFONYL CHLORIDE, 4,4'-OXYBIS-

Structure

Physicochemical Descriptors

Cross References