EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals ; Drinking Water Chemicals
Molecule Category	Free-form
UNII	5U49794253
EPA CompTox	DTXSID9024986

Keyword(s):

Plastic additives ; Food Contact Chemicals ; Drinking Water Chemicals

Molecule Category

Free-form

UNII

5U49794253

EPA CompTox

DTXSID9024986


InChI Key	GPAPPPVRLPGFEQ-UHFFFAOYSA-N
Smiles	Clc1ccc(cc1)S(=O)(=O)c1ccc(Cl)cc1
InChI	InChI=1S/C12H8Cl2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H

InChI Key

GPAPPPVRLPGFEQ-UHFFFAOYSA-N

Smiles

Clc1ccc(cc1)S(=O)(=O)c1ccc(Cl)cc1

InChI

InChI=1S/C12H8Cl2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H

Property Name	Value
Molecular Formula	C12H8Cl2O2S1
Molecular Weight	285.96
AlogP	3.83
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	34.14
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H8Cl2O2S1

Molecular Weight

285.96

AlogP

3.83

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

34.14

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	80-07-9
NORMAN SUSDAT
FDA SRS	5U49794253
PubChem	6625
ChemSpider	6373.0

Resources

Reference

CAS NUMBER

80-07-9

NORMAN SUSDAT

FDA SRS

5U49794253

PubChem

6625

ChemSpider

6373.0

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

4,4'-DICHLORODIPHENYL SULFONE

Structure

Physicochemical Descriptors

Cross References