3,4-Dihydro-2H-benzo-1,5-dioxepin-6-carboxylic acid (CED0175427)

Record Information
Version1.0
Creation Date2026-04-04 10:38:10 UTC
Update Date2026-08-17 21:45:30 UTC
Accession NumberCHEM073681
Identification
Common Name3,4-Dihydro-2H-benzo-1,5-dioxepin-6-carboxylic acid
ClassSmall Molecule
Description
3,4-Dihydro-2H-benzo-1,5-dioxepin-6-carboxylic acid is an organic oxygen compound with the formula C10H10O4 and an average molecular weight of 194.19 g/mol. 3,4-Dihydro-2H-benzo-1,5-dioxepin-6-carboxylic acid belongs to the ethers, a subclass of organooxygen compounds within the organic compounds. This compound has been identified in one recorded source: indoor air, dust, and atmospheric transport. Based on its presence in these environments, the recorded route of exposure is inhalation.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC10H10O4
Average Molecular Mass194.186 g/mol
Monoisotopic Mass194.058 g/mol
CAS Registry Number66410-67-1
IUPAC NameNot Available
Traditional NameNot Available
SMILESOC(=O)C1=C2OCCCOC2=CC=C1
InChI IdentifierInChI=1S/C10H10O4/c11-10(12)7-3-1-4-8-9(7)14-6-2-5-13-8/h1,3-4H,2,5-6H2,(H,11,12)
InChI KeyXUXFXVMZIJMUIO-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
2275.0Log mg/kg[1300:4000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
19Indoor airAir, dust & atmospheric transportNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureMetallo beta-lactamaseQ6TUJ4Pseudomonas aeruginosaPredicted (SEA)0.233548
Click to view 3D structureAdvanced glycosylation end product-specific receptorQ63495Rattus norvegicusPredicted (SEA)1.55698
Nicotinate phosphoribosyltransferase structureClick to view 3D structureNicotinate phosphoribosyltransferaseQ6XQN6HumansPredicted (SEA)4.12601
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)283.06
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)345.651
Beta-lactamase OXA-10 structureClick to view 3D structureBeta-lactamase OXA-10P14489Pseudomonas aeruginosaPredicted (SEA)1.16774
Aldo-keto reductase family 1 member C3 structureClick to view 3D structureAldo-keto reductase family 1 member C3P42330HumansPredicted (SEA)74.5796
Click to view 3D structureProkineticin receptor 2G3H407Cricetulus griseusPredicted (SEA)6.15009
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)207.546
Aldo-keto reductase family 1 member C2 structureClick to view 3D structureAldo-keto reductase family 1 member C2P52895HumansPredicted (SEA)68.2738
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)561.76
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)643.424
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)142.308
Click to view 3D structureCarbonic anhydrase 15Q99N23Mus musculusPredicted (SEA)98.4793
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)539.495
Click to view 3D structure5-hydroxytryptamine receptor 2AP14842Rattus norvegicusPredicted (SEA)665.922
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)267.646
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)1636.0
Click to view 3D structureDehydrogenase/reductase SDR family member 9Q8VD48Rattus norvegicusPredicted (SEA)6.53933
Hepatocyte nuclear factor 4-alpha structureClick to view 3D structureHepatocyte nuclear factor 4-alphaP41235HumansPredicted (SEA)22.6541
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)1720.7
Metallo-beta-lactamase IMP-1 structureClick to view 3D structureMetallo-beta-lactamase IMP-1P52699Serratia marcescensPredicted (SEA)13.935
Click to view 3D structureProkineticin receptor 1G3HIE5Cricetulus griseusPredicted (SEA)10.2761
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)479.006
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)477.916
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available