6-chlorochromen-4-one (CED0225112)

Record Information
Version1.0
Creation Date2026-08-25 16:57:19 UTC
Update Date2026-08-25 16:57:19 UTC
SynCED IDCED0225112
Secondary Accession Numbers
  • CHEM267623
Identification
Common Name6-chlorochromen-4-one
ClassSmall Molecule
Description
6-chlorochromen-4-one belongs to the 1-benzopyrans, a subclass of benzopyrans within the organic compounds. This organoheterocyclic compound has the chemical formula C9H5ClO2 and an average molecular weight of 180.59 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC9H5ClO2
Average Molecular Mass180.590 g/mol
Monoisotopic Mass179.998 g/mol
CAS Registry Number33533-99-2
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C9H5ClO2/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-5H
InChI KeyVFZQATFTQAZCMO-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
1138.0 Log mg/kg [640:2000]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 EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
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 productsNot Available
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 productsNot Available
CEDs000642Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.Textiles, leather & furnishingsNot Available
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 processingNot Available
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsNot Available
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 productsNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)
Prediction Confidence Score
0.366
Applicability Domain
0.404
Statistical Significance
0.0205
Supporting Reference Compounds
562
E-value
159.357
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)
Prediction Confidence Score
0.36
Applicability Domain
0.404
Statistical Significance
0.0114
Supporting Reference Compounds
315
E-value
89.0595
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)
Prediction Confidence Score
0.339
Applicability Domain
0.404
Statistical Significance
0.0187
Supporting Reference Compounds
406
E-value
145.344
DNA-dependent protein kinase catalytic subunit structureClick to view 3D structureDNA-dependent protein kinase catalytic subunitP78527HumansPredicted (SEA)
Prediction Confidence Score
0.313
Applicability Domain
0.38
Statistical Significance
0.0117
Supporting Reference Compounds
219
E-value
90.9279
Click to view 3D structureSigma intracellular receptor 2Q5U3Y7Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.313
Applicability Domain
0.404
Statistical Significance
0.0151
Supporting Reference Compounds
110
E-value
117.397
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)
Prediction Confidence Score
0.282
Applicability Domain
0.31
Statistical Significance
0.125
Supporting Reference Compounds
793
E-value
972.96
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform structureClick to view 3D structurePhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoformP42336HumansPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.38
Statistical Significance
0.0988
Supporting Reference Compounds
536
E-value
769.228
Proto-oncogene tyrosine-protein kinase Src structureClick to view 3D structureProto-oncogene tyrosine-protein kinase SrcP12931HumansPredicted (SEA)
Prediction Confidence Score
0.273
Applicability Domain
0.358
Statistical Significance
0.2158
Supporting Reference Compounds
1158
E-value
1680.06
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform structureClick to view 3D structurePhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoformO00329HumansPredicted (SEA)
Prediction Confidence Score
0.273
Applicability Domain
0.38
Statistical Significance
0.0862
Supporting Reference Compounds
459
E-value
670.905
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform structureClick to view 3D structurePhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoformP48736HumansPredicted (SEA)
Prediction Confidence Score
0.273
Applicability Domain
0.38
Statistical Significance
0.0894
Supporting Reference Compounds
450
E-value
696.128
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.38
Statistical Significance
0.2466
Supporting Reference Compounds
1301
E-value
1919.68
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.34
Statistical Significance
0.092
Supporting Reference Compounds
472
E-value
716.446
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.34
Statistical Significance
0.0762
Supporting Reference Compounds
407
E-value
593.522
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)
Prediction Confidence Score
0.266
Applicability Domain
0.389
Statistical Significance
0.0525
Supporting Reference Compounds
241
E-value
408.708
Cytochrome P450 1A1 structureClick to view 3D structureCytochrome P450 1A1P04798HumansPredicted (SEA)
Prediction Confidence Score
0.266
Applicability Domain
0.31
Statistical Significance
0.0139
Supporting Reference Compounds
77
E-value
108.288
Casein kinase I isoform delta structureClick to view 3D structureCasein kinase I isoform deltaP48730HumansPredicted (SEA)
Prediction Confidence Score
0.264
Applicability Domain
0.289 Low confidence
Statistical Significance
0.1953
Supporting Reference Compounds
637
E-value
1520.71
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)
Prediction Confidence Score
0.263
Applicability Domain
0.296 Low confidence
Statistical Significance
0.3001
Supporting Reference Compounds
1157
E-value
2335.94
Serine/threonine-protein kinase pim-1 structureClick to view 3D structureSerine/threonine-protein kinase pim-1P11309HumansPredicted (SEA)
Prediction Confidence Score
0.263
Applicability Domain
0.296 Low confidence
Statistical Significance
0.2612
Supporting Reference Compounds
967
E-value
2033.66
Dual specificity tyrosine-phosphorylation-regulated kinase 1A structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 1AQ13627HumansPredicted (SEA)
Prediction Confidence Score
0.263
Applicability Domain
0.296 Low confidence
Statistical Significance
0.2504
Supporting Reference Compounds
906
E-value
1949.03
Casein kinase I isoform alpha structureClick to view 3D structureCasein kinase I isoform alphaP48729HumansPredicted (SEA)
Prediction Confidence Score
0.262
Applicability Domain
0.289 Low confidence
Statistical Significance
0.2212
Supporting Reference Compounds
674
E-value
1722.41
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.324
Statistical Significance
0.4295
Supporting Reference Compounds
1498
E-value
3344.01
NADPH--cytochrome P450 reductase structureClick to view 3D structureNADPH--cytochrome P450 reductaseP16435HumansPredicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.256 Low confidence
Statistical Significance
7.00e-05
Supporting Reference Compounds
1
E-value
0.544945
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.34
Statistical Significance
0.1005
Supporting Reference Compounds
332
E-value
782.307
Click to view 3D structurePotassium voltage-gated channel subfamily A member 7Q96RP8HumansPredicted (SEA)
Prediction Confidence Score
0.255
Applicability Domain
0.255 Low confidence
Statistical Significance
0.0019
Supporting Reference Compounds
1
E-value
14.8692
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21396Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.254
Applicability Domain
0.389
Statistical Significance
0.0227
Supporting Reference Compounds
66
E-value
176.951
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available