EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X5KA235BAR
EPA CompTox	DTXSID50210394

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X5KA235BAR

EPA CompTox

DTXSID50210394


InChI Key	CADAUKUITLKLMI-UHFFFAOYSA-N
Smiles	NS(=O)(=O)c1c(Cl)ccc(c1)S(=O)(=O)Cl
InChI	InChI=1S/C6H5Cl2NO4S2/c7-5-2-1-4(14(8,10)11)3-6(5)15(9,12)13/h1-3H,(H2,9,12,13)

InChI Key

CADAUKUITLKLMI-UHFFFAOYSA-N

Smiles

NS(=O)(=O)c1c(Cl)ccc(c1)S(=O)(=O)Cl

InChI

InChI=1S/C6H5Cl2NO4S2/c7-5-2-1-4(14(8,10)11)3-6(5)15(9,12)13/h1-3H,(H2,9,12,13)

Property Name	Value
Molecular Formula	C6H5Cl2N1O4S2
Molecular Weight	288.9
AlogP	0.91
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	94.3
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C6H5Cl2N1O4S2

Molecular Weight

288.9

AlogP

0.91

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

94.3

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	61450-06-4
NORMAN SUSDAT
FDA SRS	X5KA235BAR
PubChem	100704
ChemSpider	90988.0

Resources

Reference

CAS NUMBER

61450-06-4

NORMAN SUSDAT

FDA SRS

X5KA235BAR

PubChem

100704

ChemSpider

90988.0

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

4-CHLORO-3-SULPHAMOYLBENZENESULPHONYL CHLORIDE

Structure

Physicochemical Descriptors

Cross References