2,4-Dichlorophenyl benzenesulfonate (CED0026981)

Record Information

Version

1.0

Creation Date

2016-05-19 02:37:33 UTC

Update Date

2026-08-18 21:37:14 UTC

Accession Number

CHEM008080

Identification

Common Name

2,4-Dichlorophenyl benzenesulfonate

Class

Small Molecule

Description

2,4-Dichlorophenyl benzenesulfonate is an organic compound with the chemical formula C12H8Cl2O3S and an average molecular weight of 303.15 g/mol. 2,4-Dichlorophenyl benzenesulfonate belongs to the benzenesulfonic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. The compound is associated with 14 recorded sources across various sectors. Within electrical and electronic equipment, it is found in or released from antennas, amplifiers, electrodes, electric switches, and conductors or conductive bodies characterised by the conductive materials, among four other sources. It is also present in household cleaning and consumer products, specifically within soap detergents, bleaching agents, and perfumes within detergents and soaps. Additionally, the compound is linked to food, food processing, and cookware, where it is used in food preservation and the preparation of vinegar.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,4-Dichlorophenyl benzenesulfonic acid	Generator
2,4-Dichlorophenyl benzenesulphonate	Generator
2,4-Dichlorophenyl benzenesulphonic acid	Generator
Genite	MeSH

Chemical Formula

C₁₂H₈Cl₂O₃S

Average Molecular Mass

303.150 g/mol

Monoisotopic Mass

301.957 g/mol

CAS Registry Number

97-16-5

IUPAC Name

2,4-dichlorophenyl benzenesulfonate

Traditional Name

genite

SMILES

ClC1=CC(Cl)=C(OS(=O)(=O)C2=CC=CC=C2)C=C1

InChI Identifier

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

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonic acids and derivatives

Direct Parent

Benzenesulfonate esters

Alternative Parents

Substituents

Benzenesulfonate ester
Benzenesulfonyl group
Arylsulfonic acid or derivatives
Phenoxy compound
1,3-dichlorobenzene
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Organosulfonic acid ester
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organic oxygen compound
Organohalogen compound
Organochloride
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0088 g/L	ALOGPS
logP	3.6	ALOGPS
logP	4.4	ChemAxon
logS	-4.5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	70.55 m³·mol⁻¹	ChemAxon
Polarizability	27.64 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0009000000-6950902a62d939f76f1c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-2209000000-038a726b8d12f526fe30	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-9310000000-19ad7ae30ae8af47d383	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0009000000-3c1e32009b648cb74b26	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0209000000-cfb8f90bfe5c79f54a4a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01p9-0900000000-eab3962f2efffecf4553	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
1334.0	Log mg/kg	[750:2400]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
233	Brushes	Personal care & cosmetics	Not Available
505	Amplifiers	Electrical & Electronic Equipment	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
519	Electrodes	Electrical & Electronic Equipment	Not Available
524	Hybrid Capacitors	Electrical & Electronic Equipment	Not Available
525	Line Transmission Systems	Electrical & Electronic Equipment	Not Available
530	Radio Transmission Systems	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
545	Food Preservation	Food, food processing & cookware	Not Available
548	Preparation Of Vinegar	Food, food processing & cookware	Not Available
555	Bleaching Agents	Household cleaning & consumer products	Not Available
561	Perfumes Within Detergents And Soaps	Household cleaning & consumer products	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
579	Manufacture Of Iron Or Steel	Industrial manufacturing & chemical processing	Not Available
580	Manufacture Preparation Of Tobacco Products	Industrial manufacturing & chemical processing	Not Available
583	Anchoring Equipment	Marine, shipping & aquaculture	Not Available
596	Acaricides	Agriculture & land management	Not Available
597	Chemosterilants	Agriculture & land management	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
602	Molluscicides	Agriculture & land management	Not Available
603	Nematocides	Agriculture & land management	Not Available
604	Pest Attractants	Agriculture & land management	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
606	Plant Growth Regulators	Agriculture & land management	Not Available
607	Rodenticides(1)	Agriculture & land management	Not Available
608	Rodenticides	Agriculture & land management	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available
616	Face Mask Cosmetics	Personal care & cosmetics	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available
642	Footwear	Textiles, leather & furnishings	Not Available
658	Touch Fasteners	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Probable G-protein coupled receptor 27	Q9NS67	Humans	Predicted (SEA)	14.6357
Click to view 3D structure	Enoyl-acyl-carrier protein reductase	Q965D5	Plasmodium falciparum	Predicted (SEA)	7.70707
Click to view 3D structure	Sigma intracellular receptor 2	Q8VD00	Mus musculus	Predicted (SEA)	2.10193
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	1086.54
Click to view 3D structure	Enoyl-acyl carrier reductase	Q6UCJ9	Toxoplasma gondii	Predicted (SEA)	1.47914
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	133.044
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	467.796
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	1787.34
Click to view 3D structure	C-C chemokine receptor type 2	P41597	Humans	Predicted (SEA)	63.8364
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	2029.37
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	136.548
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	136.548
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	633.615
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	489.983
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	519.021
Click to view 3D structure	Prostaglandin D2 receptor 2	Q9Y5Y4	Humans	Predicted (SEA)	62.3572
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	1121.65
Click to view 3D structure	C-C chemokine receptor type 4	P51679	Humans	Predicted (SEA)	24.9896
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	598.349
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	529.686
Click to view 3D structure	5-hydroxytryptamine receptor 7	P32305	Rattus norvegicus	Predicted (SEA)	248.962
Click to view 3D structure	Coagulation factor VIII	P00451	Humans	Predicted (SEA)	11.2881
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	263.286
Click to view 3D structure	Mitochondrial sodium/calcium exchanger protein	Q6J4K2	Humans	Predicted (SEA)	4.98235
Click to view 3D structure	GTP-binding protein Rheb	Q15382	Humans	Predicted (SEA)	5.3716