4-Methylumbelliferone O-glucuronide (CED0018449)

Record Information
Version1.0
Creation Date2026-04-06 09:03:27 UTC
Update Date2026-05-21 09:06:33 UTC
Accession NumberCHEM121052
Identification
Common Name4-Methylumbelliferone O-glucuronide
ClassSmall Molecule
Description
4-Methylumbelliferone O-glucuronide belongs to the coumarin glycosides, a subclass of coumarins and derivatives within the organic compounds. This compound is further categorized under the superclass of phenylpropanoids and polyketides. The substance has been identified in or released from 13 recorded sources spanning several diverse sectors. In the realm of electrical and electronic equipment, it is found in cell phones, capacitors, wires and cables, batteries, and printed circuit boards, among one other item. Within textiles, leather and furnishings, it is associated with carpets, rugs, and synthetic textiles. Its presence is also recorded in food packaging under the food, food processing and cookware sector. Additionally, it is found in medical devices within the healthcare, pharmaceuticals and veterinary products sector. In the energy, oil and gas sector, as well as in industrial manufacturing and chemical processing, the compound is associated with lubricants. It has been identified in one additional sector. Recorded exposure routes for this compound include oral, inhalation, and touch.
Contaminant Type
  • PFAS
Chemical Structure
SynonymsNot Available
Chemical FormulaNot Available
Average Molecular MassNot Available
Monoisotopic MassNot Available
CAS Registry Number6160-80-1
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1
InChI KeyARQXEQLMMNGFDU-JHZZJYKESA-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
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0900000000-79aba5b5b355fd394e8aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0900000000-696c689a35ca7f93c50bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0900000000-4812341730fbb5fccf56Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0900000000-73c633dd3fad5d9972eaNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0900000000-4ba618c7bd3786de3b6fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0900000000-7ed563397452830d1cd0Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0900000000-971db98d6f938415ef32Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0900000000-a77a898beecc7afa6dc0Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0900000000-36850f8ae62f4ca80353Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0904000000-d00bd023e4d865824a5bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fb9-0908000000-8437d43ca21fb7f56c8dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0901000000-59b75ff8e7cbdb44284eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004r-1900000000-a84768a64b91c0d85c85Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0zi0-1619000000-702aaeb826fa749a707bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-1912000000-d4e5faeb7a26a7e58dbbNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-2900000000-3c6fcb46abbd23754dfeNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0902000000-4b5ceb4db804228cba97Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0912000000-6e7ac32c8733bca2ee8aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-056r-2693000000-13ebe8d0a5647ce4ca90Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0901000000-eeb5e2244aec06f27125Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-1900000000-99bba18b20877a24b6c5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-2900000000-b3619320fda1a2d0ef7fNot AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
8983.0Log mg/kg[5100:16000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
7PesticidesAgriculture & land managementNot Available
120Wires and cablesElectrical & Electronic EquipmentNot Available
121Printed circuit boardsElectrical & Electronic EquipmentNot Available
125BatteriesElectrical & Electronic EquipmentNot Available
130SemiconductorsElectrical & Electronic EquipmentNot Available
138LubricantsEnergy, oil & gasNot Available
147Food packagingFood, food processing & cookwareNot Available
174LubricantsIndustrial manufacturing & chemical processingNot Available
234Medical devicesHealthcare, pharmaceuticals & veterinary productsNot Available
451Carpets and RugsTextiles, leather & furnishingsNot Available
454Synthetic textilesTextiles, leather & furnishingsNot Available
490Personal care & cosmeticsNot Available
492Cell phonesElectrical & Electronic EquipmentNot Available
493CapacitorsElectrical & Electronic EquipmentNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)15.492
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)26.4687
Click to view 3D structureCholinesteraseP81908Equus caballusPredicted (SEA)44.9968
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)54.8837
Click to view 3D structureAmine oxidase [flavin-containing] BP19643Rattus norvegicusPredicted (SEA)12.6894
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)41.4158
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)117.786
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)132.422
Click to view 3D structureNiemann-Pick C1-like 1 proteinA0MJA4Canis lupus familiarisPredicted (SEA)0.155698
Click to view 3D structureNiemann-Pick C1-like 1 proteinA0MJA5Macaca mulattaPredicted (SEA)0.155698
Click to view 3D structureLectinB4EH87Burkholderia cenocepacia (strain ATCC BAA-245 / DSM 16553 / LMG 16656/ NCTC 13227 / J2315 / CF5610) (Burkholderia cepacia (strain J2315))Predicted (SEA)1.16774
Click to view 3D structureAcetylcholinesteraseO42275Electrophorus electricusPredicted (SEA)95.9102
Click to view 3D structureAmine oxidase [flavin-containing] AP21396Rattus norvegicusPredicted (SEA)20.3186
Click to view 3D structureType 1 fimbrin D-mannose specific adhesinP08191Escherichia coli K-12Predicted (SEA)1.94623
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)73.6454
Click to view 3D structureATP-binding cassette sub-family C member 3O88563Rattus norvegicusPredicted (SEA)0.311397
Click to view 3D structureMultidrug resistance associated proteinQ96QA9Homo sapiensPredicted (SEA)0.311397
Click to view 3D structureNPC1-like intracellular cholesterol transporter 1Q6T3U4Mus musculusPredicted (SEA)0.155698
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)115.917
Click to view 3D structureAldo-keto reductase family 1 member B1P07943Rattus norvegicusPredicted (SEA)30.9061
Click to view 3D structureD(2) dopamine receptorP61169RatPredicted (SEA)383.719
Click to view 3D structureATP-binding cassette sub-family C member 2Q63120Rattus norvegicusPredicted (SEA)0.233548
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)114.438
Click to view 3D structureCarbonic anhydrase 15Q99N23Mus musculusPredicted (SEA)57.9977
Click to view 3D structureCarbonic anhydrase 13Q9D6N1Mus musculusPredicted (SEA)47.1766
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available