1,1-dioxo-2,1lambda6-benzoxathiol-3-one (CED0204703)

Record Information

Version

1.0

Creation Date

2026-08-24 01:43:21 UTC

Update Date

2026-08-24 01:43:21 UTC

SynCED ID

CED0204703

Secondary Accession Numbers

CHEM242109

Identification

Common Name

1,1-dioxo-2,1lambda6-benzoxathiol-3-one

Class

Small Molecule

Description

1,1-dioxo-2,1lambda6-benzoxathiol-3-one (C7H4O4S) is an organic compound with an average molecular weight of 184.17 g/mol. 1,1-dioxo-2,1lambda6-benzoxathiol-3-one belongs to the benzoxathioles, a class of organoheterocyclic compounds within the organic compounds. This substance has been identified as being found in or released from one recorded source: Electrical & Electronic Equipment (Sparking Plugs).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₇H₄O₄S

Average Molecular Mass

184.170 g/mol

Monoisotopic Mass

183.983 g/mol

CAS Registry Number

81-08-3

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C7H4O4S/c8-7-5-3-1-2-4-6(5)12(9,10)11-7/h1-4H

InChI Key

NCYNKWQXFADUOZ-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

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

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
3924.0 Log mg/kg [2200:7000]	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
CEDs000533	Sparking Plugs?Spark plugs are critical components in internal combustion engines, facilitating the ignition of fuel-air mixtures by generating a spark.	Electrical & Electronic Equipment	PubChem
CEDs000555	Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.	Household cleaning & consumer products	PubChem
CEDs000678	Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.	Agriculture & land management	PubChem
CEDs000684	Cements?Cements are a composite material primarily used as a binding agent in construction applications, formed by the calcination of limestone and clay minerals at high temperatures.	Building & Construction	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
CEDs000688	Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.	Building & Construction	PubChem
CEDs000693	Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.	Building & Construction	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
CEDs000734	Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.	Building & Construction	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
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem
CEDs000741	Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.	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	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	Prediction Confidence Score 0.326 Applicability Domain 0.36 Statistical Significance 0.0117 Supporting Reference Compounds 241 E-value 90.85
Click to view 3D structure	Cholinesterase	P06276	Humans	Predicted (SEA)	Prediction Confidence Score 0.314 Applicability Domain 0.433 Statistical Significance 0.0172 Supporting Reference Compounds 234 E-value 134.212
Click to view 3D structure	Indoleamine 2,3-dioxygenase 1	P14902	Humans	Predicted (SEA)	Prediction Confidence Score 0.294 Applicability Domain 0.346 Statistical Significance 0.0039 Supporting Reference Compounds 108 E-value 30.2833
Click to view 3D structure	NAD-dependent histone deacetylase SIR2	P06700	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.29 Applicability Domain 0.29 Low confidence Statistical Significance 1.80e-04 Supporting Reference Compounds 1 E-value 1.40129
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.285 Applicability Domain 0.36 Statistical Significance 0.0222 Supporting Reference Compounds 296 E-value 172.592
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.36 Statistical Significance 0.0042 Supporting Reference Compounds 55 E-value 32.4631
Click to view 3D structure	Apoptotic protease-activating factor 1	O14727	Humans	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.36 Statistical Significance 0.0039 Supporting Reference Compounds 112 E-value 30.0498
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.433 Statistical Significance 0.0734 Supporting Reference Compounds 472 E-value 571.102
Click to view 3D structure	Receptor-type tyrosine-protein phosphatase C	P08575	Humans	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.36 Statistical Significance 0.0015 Supporting Reference Compounds 45 E-value 11.5995
Click to view 3D structure	Pyruvate kinase	Q27686	Leishmania mexicana	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.279 Low confidence Statistical Significance 3.20e-04 Supporting Reference Compounds 1 E-value 2.49118
Click to view 3D structure	Cysteine protease ATG4B	Q9Y4P1	Humans	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.36 Statistical Significance 0.0036 Supporting Reference Compounds 80 E-value 27.9479
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.433 Statistical Significance 0.062 Supporting Reference Compounds 372 E-value 482.587
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.433 Statistical Significance 0.0551 Supporting Reference Compounds 332 E-value 428.716
Click to view 3D structure	Tyrosyl-DNA phosphodiesterase 2	O95551	Humans	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.36 Statistical Significance 0.0016 Supporting Reference Compounds 60 E-value 12.6894
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.433 Statistical Significance 0.0667 Supporting Reference Compounds 407 E-value 519.644
Click to view 3D structure	Protein S100-A4	P26447	Humans	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.36 Statistical Significance 6.40e-04 Supporting Reference Compounds 8 E-value 4.98235
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.294 Low confidence Statistical Significance 0.0269 Supporting Reference Compounds 226 E-value 209.57
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.294 Low confidence Statistical Significance 0.0269 Supporting Reference Compounds 227 E-value 209.57
Click to view 3D structure	M-phase inducer phosphatase 2	P30305	Humans	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.346 Statistical Significance 0.0022 Supporting Reference Compounds 50 E-value 17.3604
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	Prediction Confidence Score 0.271 Applicability Domain 0.346 Statistical Significance 0.0721 Supporting Reference Compounds 315 E-value 561.371
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.294 Low confidence Statistical Significance 0.0358 Supporting Reference Compounds 166 E-value 278.778
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21396	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.333 Statistical Significance 0.016 Supporting Reference Compounds 66 E-value 124.247
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.36 Statistical Significance 0.0816 Supporting Reference Compounds 425 E-value 635.25
Click to view 3D structure	Carbonic anhydrase 2	P9WPJ9	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.433 Statistical Significance 0.0048 Supporting Reference Compounds 25 E-value 37.2898
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.433 Statistical Significance 0.0596 Supporting Reference Compounds 242 E-value 464.293