[hydroxy(phenyl)-lambda3-iodanyl] 4-methylbenzenesulfonate (CED0113654)

Record Information

Version

1.0

Creation Date

2026-08-18 23:21:47 UTC

Update Date

2026-08-18 23:21:47 UTC

SynCED ID

CED0113654

Secondary Accession Numbers

CHEM171598

Identification

Common Name

[hydroxy(phenyl)-lambda3-iodanyl] 4-methylbenzenesulfonate

Class

Small Molecule

Description

[hydroxy(phenyl)-lambda3-iodanyl] 4-methylbenzenesulfonate is an organic compound with the formula C13H13IO4S and an average molecular weight of 392.21 g/mol. [hydroxy(phenyl)-lambda3-iodanyl] 4-methylbenzenesulfonate belongs to the benzenesulfonic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid substance has been found in or released from one recorded source: electrical and electronic equipment, specifically television systems.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₃H₁₃IO₄S

Average Molecular Mass

392.210 g/mol

Monoisotopic Mass

391.958 g/mol

CAS Registry Number

27126-76-7

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C13H13IO4S/c1-11-7-9-13(10-8-11)19(16,17)18-14(15)12-5-3-2-4-6-12/h2-10,15H,1H3

InChI Key

LRIUKPUCKCECPT-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

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

oxidising agent (PMC12958107 )?

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

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2633.0 Log mg/kg [1500:4700]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000524	Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.	Electrical & Electronic Equipment	PubChem
CEDs000537	Television Systems?Television systems can be a source of synthetic chemical contamination due to the various materials and components used in their manufacture and operation.	Electrical & Electronic Equipment	PubChem
CEDs000640	Embroidering And Tufting?Embroidering and tufting processes often involve the use of synthetic chemicals such as dyes, adhesives, and finishing agents.	Textiles, leather & furnishings	PubChem
CEDs000647	Multicolour Dyeing?Multicolour dyeing involves the application of multiple synthetic dyes to textiles and other materials to achieve vibrant, diverse color patterns.	Textiles, leather & furnishings	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000694	Cheese Making?Cheese making involves the fermentation of milk, utilizing bacteria and enzymes to coagulate proteins and develop flavor.	Food, food processing & cookware	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000735	Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.	Defense & military infrastructure	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem

Pathways

0 pathwaysPathway Source: PathBank

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	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.358 Applicability Domain 0.41 Statistical Significance 0.0115 Supporting Reference Compounds 372 E-value 89.9158
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.351 Applicability Domain 0.41 Statistical Significance 0.012 Supporting Reference Compounds 332 E-value 93.4969
Click to view 3D structure	Beta-ketoacyl-ACP-synthase III	O77078	Plasmodium falciparum	Predicted (SEA)	Prediction Confidence Score 0.348 Applicability Domain 0.348 Statistical Significance 1.00e-04 Supporting Reference Compounds 1 E-value 0.778492
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.343 Applicability Domain 0.41 Statistical Significance 0.019 Supporting Reference Compounds 472 E-value 147.836
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.317 Applicability Domain 0.34 Statistical Significance 0.0035 Supporting Reference Compounds 226 E-value 27.2472
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	Prediction Confidence Score 0.317 Applicability Domain 0.34 Statistical Significance 0.0035 Supporting Reference Compounds 227 E-value 27.2472
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.313 Applicability Domain 0.41 Statistical Significance 0.0291 Supporting Reference Compounds 407 E-value 226.541
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.306 Applicability Domain 0.371 Statistical Significance 0.018 Supporting Reference Compounds 242 E-value 140.129
Click to view 3D structure	Mannose-6-phosphate isomerase	P34949	Humans	Predicted (SEA)	Prediction Confidence Score 0.305 Applicability Domain 0.34 Statistical Significance 6.10e-04 Supporting Reference Compounds 53 E-value 4.7488
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.305 Applicability Domain 0.34 Statistical Significance 0.1182 Supporting Reference Compounds 1245 E-value 920.1
Click to view 3D structure	Fatty acid synthase	P49327	Humans	Predicted (SEA)	Prediction Confidence Score 0.291 Applicability Domain 0.313 Statistical Significance 0.0065 Supporting Reference Compounds 117 E-value 50.6798
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.291 Applicability Domain 0.327 Statistical Significance 0.0164 Supporting Reference Compounds 296 E-value 127.361
Click to view 3D structure	Prothrombin	P00734	Humans	Predicted (SEA)	Prediction Confidence Score 0.291 Applicability Domain 0.313 Statistical Significance 0.0506 Supporting Reference Compounds 331 E-value 393.684
Click to view 3D structure	26S proteasome non-ATPase regulatory subunit 10	O75832	Humans	Predicted (SEA)	Prediction Confidence Score 0.29 Applicability Domain 0.29 Low confidence Statistical Significance 7.00e-04 Supporting Reference Compounds 1 E-value 5.44945
Click to view 3D structure	Mitochondrial import inner membrane translocase subunit TIM23	P32897	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.327 Statistical Significance 0.0083 Supporting Reference Compounds 75 E-value 64.3035
Click to view 3D structure	Mitochondrial import inner membrane translocase subunit TIM10	P87108	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.327 Statistical Significance 0.0037 Supporting Reference Compounds 64 E-value 29.0378
Click to view 3D structure	C5a anaphylatoxin chemotactic receptor 1	P97520	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.286 Low confidence Statistical Significance 4.40e-04 Supporting Reference Compounds 1 E-value 3.42537
Click to view 3D structure	Carbonic anhydrase 2	Q3I4V7	Cryptococcus neoformans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.371 Statistical Significance 0.0086 Supporting Reference Compounds 60 E-value 67.3396
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.371 Statistical Significance 0.0174 Supporting Reference Compounds 151 E-value 135.146
Click to view 3D structure	Carbonic anhydrase	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.371 Statistical Significance 0.0104 Supporting Reference Compounds 68 E-value 81.1967
Click to view 3D structure	Carbonic anhydrase	Q6FTL6	Candida glabrata CBS 138	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.371 Statistical Significance 0.01 Supporting Reference Compounds 46 E-value 78.2385
Click to view 3D structure	Carbonic anhydrase 2	P00921	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.371 Statistical Significance 0.0057 Supporting Reference Compounds 22 E-value 44.7633
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.371 Statistical Significance 0.0206 Supporting Reference Compounds 157 E-value 160.525
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.371 Statistical Significance 0.0278 Supporting Reference Compounds 165 E-value 216.421
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.333 Statistical Significance 0.0239 Supporting Reference Compounds 193 E-value 186.215