EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A5ZY6D6BV7
EPA CompTox	DTXSID20221735

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A5ZY6D6BV7

EPA CompTox

DTXSID20221735


InChI Key	VYKADJACAOZSEZ-UHFFFAOYSA-N
Smiles	ClCCS(=O)(=O)Cc1ccc(Cl)cc1
InChI	InChI=1S/C9H10Cl2O2S/c10-5-6-14(12,13)7-8-1-3-9(11)4-2-8/h1-4H,5-7H2

InChI Key

VYKADJACAOZSEZ-UHFFFAOYSA-N

Smiles

ClCCS(=O)(=O)Cc1ccc(Cl)cc1

InChI

InChI=1S/C9H10Cl2O2S/c10-5-6-14(12,13)7-8-1-3-9(11)4-2-8/h1-4H,5-7H2

Property Name	Value
Molecular Formula	C9H10Cl2O2S1
Molecular Weight	251.98
AlogP	2.49
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	34.14
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H10Cl2O2S1

Molecular Weight

251.98

AlogP

2.49

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

34.14

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	71501-39-8
NORMAN SUSDAT
FDA SRS	A5ZY6D6BV7
PubChem	99233
ChemSpider	89650.0

Resources

Reference

CAS NUMBER

71501-39-8

NORMAN SUSDAT

FDA SRS

A5ZY6D6BV7

PubChem

99233

ChemSpider

89650.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

SULFONE, P-CHLOROBENZYL 2-CHLOROETHYL

Structure

Physicochemical Descriptors

Cross References