[(2r,3r,4s,5r,6r)-3,4,5-triacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate (CED0248814)

Record Information
Version1.0
Creation Date2026-08-28 13:39:37 UTC
Update Date2026-08-28 13:39:37 UTC
Accession NumberCHEM293323
Identification
Common Name[(2r,3r,4s,5r,6r)-3,4,5-triacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate
ClassSmall Molecule
Description
[(2r,3r,4s,5r,6r)-3,4,5-triacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate belongs to the tetracarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. This compound has the chemical formula C15H19NO9S and an average molecular weight of 389.40 g/mol. It is found in or released from one recorded source: electrical and electronic equipment, specifically superconductive or hyperconductive conductors cables or transmission lines.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC15H19NO9S
Average Molecular MassNot Available
Monoisotopic Mass389.078 g/mol
CAS Registry Number14152-97-7
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC(=O)OCC1C(C(C(C(O1)N=C=S)OC(=O)C)OC(=O)C)OC(=O)C
InChI IdentifierInChI=1S/C15H19NO9S/c1-7(17)21-5-11-12(22-8(2)18)13(23-9(3)19)14(24-10(4)20)15(25-11)16-6-26/h11-15H,5H2,1-4H3/t11-,12-,13+,14-,15-/m1/s1
InChI KeyWOWNQYXIQWQJRJ-UXXRCYHCSA-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
6691.0Log mg/kg[3800:12000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
536Superconductive Or Hyperconductive Conductors Cables Or Transmission LinesElectrical & Electronic EquipmentNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Anthrax toxin receptor 2 structureClick to view 3D structureAnthrax toxin receptor 2P58335HumansPredicted (SEA)0.934191
Click to view 3D structureLeukotriene C4 synthaseA6XA80Cavia porcellusPredicted (SEA)1.47914
Dipeptidyl peptidase 1 structureClick to view 3D structureDipeptidyl peptidase 1P53634HumansPredicted (SEA)180.065
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)902.195
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)1757.06
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)1476.72
Click to view 3D structureKiller cell lectin-like receptor subfamily B member 1AP27471Rattus norvegicusPredicted (SEA)6.30579
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)4775.27
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)2570.5
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)2775.79
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)4886.98
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)3545.95
Click to view 3D structureNS3A3EZJ3Hepatitis C virusPredicted (SEA)1605.41
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)2529.94
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)5312.2
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)6060.87
Protein kinase C alpha type structureClick to view 3D structureProtein kinase C alpha typeP17252HumansPredicted (SEA)5268.52
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)5436.06
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)4992.94
Click to view 3D structureMuscarinic acetylcholine receptor M1P08482Rattus norvegicusPredicted (SEA)3614.62
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)3834.39
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)3945.17
Click to view 3D structureEctonucleoside triphosphate diphosphohydrolase 1P55772Mus musculusPredicted (SEA)12.3002
Click to view 3D structureSqualene monooxygenaseP52020Rattus norvegicusPredicted (SEA)90.0715
Protein disulfide-isomerase structureClick to view 3D structureProtein disulfide-isomeraseP07237HumansPredicted (SEA)300.42
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available