2,3-benzodioxine-1,4-dione (CED0214305)

Record Information
Version1.0
Creation Date2026-08-24 19:46:24 UTC
Update Date2026-08-24 19:46:24 UTC
SynCED IDCED0214305
Secondary Accession Numbers
  • CHEM254060
Identification
Common Name2,3-benzodioxine-1,4-dione
ClassSmall Molecule
Description
2,3-benzodioxine-1,4-dione belongs to the benzenoids, a superclass within the organic compounds. This compound has the chemical formula C8H4O4 and an average molecular weight of 164.11 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC8H4O4
Average Molecular Mass164.110 g/mol
Monoisotopic Mass164.011 g/mol
CAS Registry Number4733-52-2
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C8H4O4/c9-7-5-3-1-2-4-6(5)8(10)12-11-7/h1-4H
InChI KeyWMKGMCCZGTXXQU-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
1577.0 Log mg/kg [890:2800]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000519Electrodes?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 EquipmentPubChem
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsPubChem
CEDs000563Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.Household cleaning & consumer productsPubChem
CEDs000594Ship Hulls?Ship hulls are often treated with various synthetic chemicals to enhance durability, prevent corrosion, and inhibit the growth of marine organisms.Marine, shipping & aquaculturePubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000678Nitrogenous 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 managementPubChem
CEDs000684Cements?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 & ConstructionPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructurePubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsPubChem
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
NAD(P)H dehydrogenase [quinone] 1 structureClick to view 3D structureNAD(P)H dehydrogenase [quinone] 1P05982Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.355
Applicability Domain
0.355
Statistical Significance
1.90e-04
Supporting Reference Compounds
1
E-value
1.47914
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)
Prediction Confidence Score
0.333
Applicability Domain
0.435
Statistical Significance
0.0099
Supporting Reference Compounds
241
E-value
77.1486
Click to view 3D structureChymotrypsin-like elastase family member 2AP00774Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.32
Applicability Domain
0.48
Statistical Significance
1.00e-05
Supporting Reference Compounds
2
E-value
0.0778492
Poly [ADP-ribose] polymerase 1 structureClick to view 3D structurePoly [ADP-ribose] polymerase 1P09874HumansPredicted (SEA)
Prediction Confidence Score
0.316
Applicability Domain
0.346
Statistical Significance
0.0071
Supporting Reference Compounds
146
E-value
55.2729
Neutrophil elastase structureClick to view 3D structureNeutrophil elastaseP08246HumansPredicted (SEA)
Prediction Confidence Score
0.316
Applicability Domain
0.48
Statistical Significance
0.0056
Supporting Reference Compounds
81
E-value
43.9848
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.312
Applicability Domain
0.333
Statistical Significance
0.0244
Supporting Reference Compounds
332
E-value
189.796
Click to view 3D structureAdenosine receptor A1P25099Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.31
Applicability Domain
0.367
Statistical Significance
0.015
Supporting Reference Compounds
221
E-value
117.007
Poly [ADP-ribose] polymerase tankyrase-1 structureClick to view 3D structurePoly [ADP-ribose] polymerase tankyrase-1O95271HumansPredicted (SEA)
Prediction Confidence Score
0.31
Applicability Domain
0.346
Statistical Significance
0.0058
Supporting Reference Compounds
94
E-value
45.4639
Mitochondrial import inner membrane translocase subunit TIM23 structureClick to view 3D structureMitochondrial import inner membrane translocase subunit TIM23P32897Saccharomyces cerevisiae S288cPredicted (SEA)
Prediction Confidence Score
0.305
Applicability Domain
0.48
Statistical Significance
0.0037
Supporting Reference Compounds
75
E-value
28.6485
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.303
Applicability Domain
0.323
Statistical Significance
0.0428
Supporting Reference Compounds
472
E-value
333.117
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.303
Applicability Domain
0.323
Statistical Significance
0.0356
Supporting Reference Compounds
407
E-value
276.832
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.303
Applicability Domain
0.323
Statistical Significance
0.0328
Supporting Reference Compounds
372
E-value
255.579
Poly [ADP-ribose] polymerase tankyrase-2 structureClick to view 3D structurePoly [ADP-ribose] polymerase tankyrase-2Q9H2K2HumansPredicted (SEA)
Prediction Confidence Score
0.303
Applicability Domain
0.346
Statistical Significance
0.0054
Supporting Reference Compounds
90
E-value
42.4278
Indoleamine 2,3-dioxygenase 1 structureClick to view 3D structureIndoleamine 2,3-dioxygenase 1P14902HumansPredicted (SEA)
Prediction Confidence Score
0.299
Applicability Domain
0.333
Statistical Significance
0.0036
Supporting Reference Compounds
108
E-value
27.7143
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)
Prediction Confidence Score
0.296
Applicability Domain
0.333
Statistical Significance
0.0179
Supporting Reference Compounds
215
E-value
139.506
L,D-transpeptidase 2 structureClick to view 3D structureL,D-transpeptidase 2I6Y9J2Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)
Prediction Confidence Score
0.29
Applicability Domain
0.29 Low confidence
Statistical Significance
2.50e-04
Supporting Reference Compounds
1
E-value
1.94623
Sulfhydryl oxidase 1 structureClick to view 3D structureSulfhydryl oxidase 1O00391HumansPredicted (SEA)
Prediction Confidence Score
0.29
Applicability Domain
0.29 Low confidence
Statistical Significance
2.50e-04
Supporting Reference Compounds
1
E-value
1.94623
YTH domain-containing family protein 1 structureClick to view 3D structureYTH domain-containing family protein 1Q9BYJ9HumansPredicted (SEA)
Prediction Confidence Score
0.29
Applicability Domain
0.29 Low confidence
Statistical Significance
2.50e-04
Supporting Reference Compounds
1
E-value
1.94623
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)
Prediction Confidence Score
0.289
Applicability Domain
0.318
Statistical Significance
0.0445
Supporting Reference Compounds
315
E-value
346.663
Thioredoxin reductase structureClick to view 3D structureThioredoxin reductaseP0A9P4Escherichia coli (strain K12)Predicted (SEA)
Prediction Confidence Score
0.287
Applicability Domain
0.333
Statistical Significance
1.80e-04
Supporting Reference Compounds
8
E-value
1.40129
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)
Prediction Confidence Score
0.286
Applicability Domain
0.346
Statistical Significance
0.1076
Supporting Reference Compounds
793
E-value
837.969
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)
Prediction Confidence Score
0.286
Applicability Domain
0.303
Statistical Significance
0.0286
Supporting Reference Compounds
242
E-value
222.96
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)
Prediction Confidence Score
0.286
Applicability Domain
0.303
Statistical Significance
0.0193
Supporting Reference Compounds
193
E-value
150.171
Click to view 3D structureVitamin K epoxide reductase complex subunit 1Q6TEK4Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.286
Applicability Domain
0.289 Low confidence
Statistical Significance
6.20e-04
Supporting Reference Compounds
2
E-value
4.82665
Cholinesterase structureClick to view 3D structureCholinesteraseP06276HumansPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.333
Statistical Significance
0.0362
Supporting Reference Compounds
234
E-value
281.658
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available