3a,4,5,6-Tetrahydro-3a-methyl-1,3-isobenzofurandione (CED0166849)

Record Information
Version1.0
Creation Date2026-03-26 21:38:21 UTC
Update Date2026-08-25 08:01:06 UTC
Accession NumberCHEM056510
Identification
Common Name3a,4,5,6-Tetrahydro-3a-methyl-1,3-isobenzofurandione
ClassSmall Molecule
Description
3a,4,5,6-Tetrahydro-3a-methyl-1,3-isobenzofurandione belongs to the isobenzofurans, a class of organoheterocyclic compounds within the organic compounds. This compound has the chemical formula C9H10O3 and an average molecular weight of 166.18 g/mol. The substance is found in or released from 19 recorded sources. Within drinking water and water supply, it is detected in tap water, bottled water, desalinated water, and drinking water. It is present in aquatic systems and sediments, including seawater, freshwater, surface water, and groundwater. In the sector of wastewater, sanitation, and biosolids, the compound is found in industrial wastewater, mine wastewater, wastewater treatment effluent, and unspecified wastewater. Other recorded sources include irrigation water from agriculture and land management, as well as ballast water and bilge water from marine, shipping, and aquaculture sectors. Additionally, it is associated with water heaters and water coolers in the appliances, HVAC, and refrigerants sector, along with two other sectors. Recorded exposure routes for this compound include oral, inhalation, and touch.
Contaminant Type
  • PMT
Chemical Structure
SynonymsNot Available
Chemical FormulaC9H10O3
Average Molecular Mass166.176 g/mol
Monoisotopic Mass166.063 g/mol
CAS Registry Number1027622-42-9;74318-12-0;75910-60-0
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC12CCCC=C1C(=O)OC2=O
InChI IdentifierInChI=1S/C9H10O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h4H,2-3,5H2,1H3
InChI KeyLOYDTBZMMPQJNI-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
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
2723.0Log mg/kg[1500:4800]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
27Water CoolersAppliances, HVAC & refrigerantsNot Available
43Water heatersAppliances, HVAC & refrigerantsNot Available
50GroundwaterAquatic systems & sedimentsNot Available
51Surface waterAquatic systems & sedimentsNot Available
52SeawaterAquatic systems & sedimentsNot Available
53FreshwaterAquatic systems & sedimentsNot Available
70Stormwater runoffAutomotive & urban infrastructureNot Available
88Waterproofing spraysBuilding & ConstructionNot Available
115Drinking waterDrinking water & water supplyNot Available
116Tap waterDrinking water & water supplyNot Available
117Bottled waterDrinking water & water supplyNot Available
118Desalinated waterDrinking water & water supplyNot Available
181Ballast waterMarine, shipping & aquacultureNot Available
182Bilge waterMarine, shipping & aquacultureNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureSerine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoformQ76MZ3Mus musculusPredicted (SEA)0.155698
Indoleamine 2,3-dioxygenase 1 structureClick to view 3D structureIndoleamine 2,3-dioxygenase 1P14902HumansPredicted (SEA)1952.54
Click to view 3D structure1-deoxy-D-xylulose-5-phosphate synthase, chloroplasticQ38854Arabidopsis thalianaPredicted (SEA)70.4535
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)859.378
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)3689.43
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)819.207
Click to view 3D structureGlycine receptor subunit alpha-2P22771Rattus norvegicusPredicted (SEA)1.08989
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)3890.44
Click to view 3D structureNAD-dependent histone deacetylase SIR2P06700Saccharomyces cerevisiae S288cPredicted (SEA)47.0988
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)7015.54
Tryptophan 2,3-dioxygenase structureClick to view 3D structureTryptophan 2,3-dioxygenaseP48775HumansPredicted (SEA)2311.42
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)6980.58
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)6079.4
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)7326.94
Click to view 3D structureProstaglandin reductase 1P97584Rattus norvegicusPredicted (SEA)5.91654
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)7676.79
Click to view 3D structurePhospholipase A2P00630Apis melliferaPredicted (SEA)17.1268
Click to view 3D structureProgesterone receptorQ690N0Bos taurusPredicted (SEA)429.261
Click to view 3D structureAldo-keto reductase family 1 member B1P07943Rattus norvegicusPredicted (SEA)3080.18
NACHT, LRR and PYD domains-containing protein 3 structureClick to view 3D structureNACHT, LRR and PYD domains-containing protein 3Q96P20HumansPredicted (SEA)4337.29
Click to view 3D structureNACHT, LRR and PYD domains-containing protein 3Q8R4B8Mus musculusPredicted (SEA)2732.97
Tyrosyl-DNA phosphodiesterase 2 structureClick to view 3D structureTyrosyl-DNA phosphodiesterase 2O95551HumansPredicted (SEA)2940.75
Nuclear receptor subfamily 1 group I member 2 structureClick to view 3D structureNuclear receptor subfamily 1 group I member 2O75469HumansPredicted (SEA)6557.08
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)7469.48
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)6298.16
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available