EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2VO951CU06
EPA CompTox	DTXSID5020447

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2VO951CU06

EPA CompTox

DTXSID5020447


InChI Key	OZFAFGSSMRRTDW-UHFFFAOYSA-N
Smiles	Clc1ccc(OS(=O)(=O)c2ccccc2)c(Cl)c1
InChI	InChI=1S/C12H8Cl2O3S/c13-9-6-7-12(11(14)8-9)17-18(15,16)10-4-2-1-3-5-10/h1-8H

InChI Key

OZFAFGSSMRRTDW-UHFFFAOYSA-N

Smiles

Clc1ccc(OS(=O)(=O)c2ccccc2)c(Cl)c1

InChI

InChI=1S/C12H8Cl2O3S/c13-9-6-7-12(11(14)8-9)17-18(15,16)10-4-2-1-3-5-10/h1-8H

Property Name	Value
Molecular Formula	C12H8Cl2O3S1
Molecular Weight	301.96
AlogP	3.76
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	43.37
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H8Cl2O3S1

Molecular Weight

301.96

AlogP

3.76

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

43.37

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	97-16-5
NORMAN SUSDAT
FDA SRS	2VO951CU06
PubChem	7327
ChemSpider	7050.0

Resources

Reference

CAS NUMBER

97-16-5

NORMAN SUSDAT

FDA SRS

2VO951CU06

PubChem

7327

ChemSpider

7050.0

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

2,4-DICHLOROPHENYL BENZENESULFONATE

Structure

Physicochemical Descriptors

Cross References