EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AX3AD43WDD
EPA CompTox	DTXSID5059165

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AX3AD43WDD

EPA CompTox

DTXSID5059165


InChI Key	NYIBPWGZGSXURD-UHFFFAOYSA-N
Smiles	Clc1c(Cl)cc(cc1)S(=O)(=O)Cl
InChI	InChI=1S/C6H3Cl3O2S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H

InChI Key

NYIBPWGZGSXURD-UHFFFAOYSA-N

Smiles

Clc1c(Cl)cc(cc1)S(=O)(=O)Cl

InChI

InChI=1S/C6H3Cl3O2S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H

Property Name	Value
Molecular Formula	C6H3Cl3O2S1
Molecular Weight	243.89
AlogP	2.92
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	34.14
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C6H3Cl3O2S1

Molecular Weight

243.89

AlogP

2.92

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

34.14

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	98-31-7
NORMAN SUSDAT
FDA SRS	AX3AD43WDD
PubChem	7383
ChemSpider	7105.0

Resources

Reference

CAS NUMBER

98-31-7

NORMAN SUSDAT

FDA SRS

AX3AD43WDD

PubChem

7383

ChemSpider

7105.0

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, 3,4-DICHLORO-

Structure

Physicochemical Descriptors

Cross References