EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QB5SR7NM49
EPA CompTox	DTXSID00222386

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QB5SR7NM49

EPA CompTox

DTXSID00222386


InChI Key	NXAIQSVCXQZNRY-UHFFFAOYSA-N
Smiles	ClCS(=O)(=O)c1ccccc1
InChI	InChI=1S/C7H7ClO2S/c8-6-11(9,10)7-4-2-1-3-5-7/h1-5H,6H2

InChI Key

NXAIQSVCXQZNRY-UHFFFAOYSA-N

Smiles

ClCS(=O)(=O)c1ccccc1

InChI

InChI=1S/C7H7ClO2S/c8-6-11(9,10)7-4-2-1-3-5-7/h1-5H,6H2

Property Name	Value
Molecular Formula	C7H7Cl1O2S1
Molecular Weight	189.99
AlogP	1.66
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	34.14
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H7Cl1O2S1

Molecular Weight

189.99

AlogP

1.66

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

34.14

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	7205-98-3
NORMAN SUSDAT
FDA SRS	QB5SR7NM49
PubChem	81625
ChemSpider	73654.0

Resources

Reference

CAS NUMBER

7205-98-3

NORMAN SUSDAT

FDA SRS

QB5SR7NM49

PubChem

81625

ChemSpider

73654.0

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, and Henri Xhaard. EcoDrugPLUS: An advanced database for drug target conservation analysis and environmental risk assessment. Nucleic Acids Research. In press.

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

Last update: Monday, 3 November 2025

((CHLOROMETHYL)SULPHONYL)BENZENE

Structure

Physicochemical Descriptors

Cross References