((2,2,8-Trimethyl-4H-1,3-dioxino(4,5-c)pyridin-5-yl)methyl) hydrogen succinate (CED0061164)

Record Information
Version1.0
Creation Date2026-04-04 16:49:28 UTC
Update Date2026-08-28 13:39:23 UTC
Accession NumberCHEM076870
Identification
Common Name((2,2,8-Trimethyl-4H-1,3-dioxino(4,5-c)pyridin-5-yl)methyl) hydrogen succinate
ClassSmall Molecule
Description
((2,2,8-Trimethyl-4H-1,3-dioxino(4,5-c)pyridin-5-yl)methyl) hydrogen succinate belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. It is categorized under the superclass of lipids and lipid-like molecules. The compound has the formula C15H19N1O6 and an average molecular weight of 309.32 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC15H19N1O6
Average Molecular Mass309.318 g/mol
Monoisotopic Mass309.121 g/mol
CAS Registry Number94108-52-8
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC1=NC=C(COC(=O)CCC(O)=O)C2=C1OC(C)(C)OC2
InChI IdentifierInChI=1S/C15H19NO6/c1-9-14-11(8-21-15(2,3)22-14)10(6-16-9)7-20-13(19)5-4-12(17)18/h6H,4-5,7-8H2,1-3H3,(H,17,18)
InChI KeyQXAWEIDCMROCDU-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
3660.0Log mg/kg[2100:6500]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Pyridoxine-5'-phosphate oxidase structureClick to view 3D structurePyridoxine-5'-phosphate oxidaseQ9NVS9HumansPredicted (SEA)0.544945
Click to view 3D structureAromatic-L-amino-acid decarboxylaseO88533Mus musculusPredicted (SEA)17.7496
Click to view 3D structureReplicative DNA helicaseA0A6L8Q2B7Bacillus anthracisPredicted (SEA)79.4841
Solute carrier family 13 member 2 structureClick to view 3D structureSolute carrier family 13 member 2Q13183HumansPredicted (SEA)6.92858
Click to view 3D structureNa(+)/citrate cotransporterQ8CJ44Rattus norvegicusPredicted (SEA)6.92858
Click to view 3D structureNa(+)/citrate cotransporterQ67BT3Mus musculusPredicted (SEA)6.92858
Pyruvate carboxylase structureClick to view 3D structurePyruvate carboxylaseA0A0H3JRU9Staphylococcus aureus (strain Mu50 / ATCC 700699)Predicted (SEA)51.8476
Click to view 3D structureBifunctional dihydrofolate reductase-thymidylate synthaseQ07422Toxoplasma gondiiPredicted (SEA)293.725
Click to view 3D structureDihydrofolate reductaseO30463Mycobacterium aviumPredicted (SEA)117.786
Free fatty acid receptor 4 structureClick to view 3D structureFree fatty acid receptor 4Q5NUL3HumansPredicted (SEA)1201.45
Dihydrofolate reductase structureClick to view 3D structureDihydrofolate reductaseP16184Pneumocystis cariniiPredicted (SEA)351.878
Click to view 3D structureCytosolic carboxypeptidase 2Q5U5Z8HumansPredicted (SEA)58.7762
Free fatty acid receptor 1 structureClick to view 3D structureFree fatty acid receptor 1O14842HumansPredicted (SEA)994.29
Click to view 3D structureSolute carrier family 12 member 5Q63633Rattus norvegicusPredicted (SEA)177.418
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)3006.61
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)6797.17
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)1912.13
Click to view 3D structureDihydrofolate reductaseQ920D2Rattus norvegicusPredicted (SEA)551.406
Retinoic acid receptor RXR-gamma structureClick to view 3D structureRetinoic acid receptor RXR-gammaP48443HumansPredicted (SEA)125.493
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 structureClick to view 3D structureCarboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1Q9GZU7HumansPredicted (SEA)1850.79
Lysine-specific demethylase 2A structureClick to view 3D structureLysine-specific demethylase 2AQ9Y2K7HumansPredicted (SEA)543.232
Dihydrofolate reductase structureClick to view 3D structureDihydrofolate reductaseP0ABQ4Escherichia coli (strain K12)Predicted (SEA)133.745
Dual specificity protein phosphatase 3 structureClick to view 3D structureDual specificity protein phosphatase 3P51452HumansPredicted (SEA)2116.02
Histone lysine demethylase PHF8 structureClick to view 3D structureHistone lysine demethylase PHF8Q9UPP1HumansPredicted (SEA)27.7143
Vitamin D3 receptor structureClick to view 3D structureVitamin D3 receptorP11473HumansPredicted (SEA)964.785
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available