EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5JY8BU4AV8
EPA CompTox	DTXSID30233783

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5JY8BU4AV8

EPA CompTox

DTXSID30233783


InChI Key	AOLDJEQPBSWTNK-UHFFFAOYSA-N
Smiles	Clc1ccc(cc1)S(=O)(=O)OC=C
InChI	InChI=1S/C8H7ClO3S/c1-2-12-13(10,11)8-5-3-7(9)4-6-8/h2-6H,1H2

InChI Key

AOLDJEQPBSWTNK-UHFFFAOYSA-N

Smiles

Clc1ccc(cc1)S(=O)(=O)OC=C

InChI

InChI=1S/C8H7ClO3S/c1-2-12-13(10,11)8-5-3-7(9)4-6-8/h2-6H,1H2

Property Name	Value
Molecular Formula	C8H7Cl1O3S1
Molecular Weight	217.98
AlogP	2.19
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	43.37
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H7Cl1O3S1

Molecular Weight

217.98

AlogP

2.19

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

43.37

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	84753-07-1
NORMAN SUSDAT
FDA SRS	5JY8BU4AV8
PubChem	6365998
ChemSpider	4896646.0

Resources

Reference

CAS NUMBER

84753-07-1

NORMAN SUSDAT

FDA SRS

5JY8BU4AV8

PubChem

6365998

ChemSpider

4896646.0

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

VINYL P-CHLOROBENZENESULPHONATE

Structure

Physicochemical Descriptors

Cross References