EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	77XFY6CPD8
EPA CompTox	DTXSID70167275

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

77XFY6CPD8

EPA CompTox

DTXSID70167275


InChI Key	KXQHTLXSDBXWNB-UHFFFAOYSA-N
Smiles	ClCCS(=O)(=O)c1ccc(Cl)cc1
InChI	InChI=1S/C8H8Cl2O2S/c9-5-6-13(11,12)8-3-1-7(10)2-4-8/h1-4H,5-6H2

InChI Key

KXQHTLXSDBXWNB-UHFFFAOYSA-N

Smiles

ClCCS(=O)(=O)c1ccc(Cl)cc1

InChI

InChI=1S/C8H8Cl2O2S/c9-5-6-13(11,12)8-3-1-7(10)2-4-8/h1-4H,5-6H2

Property Name	Value
Molecular Formula	C8H8Cl2O2S1
Molecular Weight	237.96
AlogP	2.35
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	34.14
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H8Cl2O2S1

Molecular Weight

237.96

AlogP

2.35

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

34.14

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	16191-84-7
NORMAN SUSDAT
FDA SRS	77XFY6CPD8
PubChem	27745
ChemSpider	25817.0

Resources

Reference

CAS NUMBER

16191-84-7

NORMAN SUSDAT

FDA SRS

77XFY6CPD8

PubChem

27745

ChemSpider

25817.0

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...

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Last update: Monday, 3 November 2025

SULFONE, 2-CHLOROETHYL P-CHLOROPHENYL

Structure

Physicochemical Descriptors

Cross References