2-(4-Chloro-3-{[4-(2-cyclopropoxyethoxy)phenyl]methyl}phenyl)-6-(hydroxymethyl)oxane-3,4,5-triol (CED0090894)

Record Information
Version1.0
Creation Date2026-04-05 13:46:42 UTC
Update Date2026-08-22 03:43:13 UTC
Accession NumberCHEM103198
Identification
Common Name2-(4-Chloro-3-{[4-(2-cyclopropoxyethoxy)phenyl]methyl}phenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
ClassSmall Molecule
Description
2-(4-Chloro-3-{[4-(2-cyclopropoxyethoxy)phenyl]methyl}phenyl)-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the carbohydrates and carbohydrate conjugates, a subclass of organooxygen compounds within the organic compounds. This organic oxygen compound has the formula C24H29ClO7 and an average molecular weight of 464.94 g/mol. It acts as an inhibitor of the protein target Sodium/glucose cotransporter 2 (SLC5A2). The compound is found in or released from healthcare, pharmaceuticals, and veterinary products, specifically blood glucose lowering drugs excluding insulins, and is associated with oral exposure routes.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC24H29ClO7
Average Molecular Mass464.940 g/mol
Monoisotopic Mass464.160 g/mol
CAS Registry Number1118567-05-7
IUPAC NameNot Available
Traditional NameNot Available
SMILESOC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=CC=C(Cl)C(CC2=CC=C(OCCOC3CC3)C=C2)=C1
InChI IdentifierInChI=1S/C24H29ClO7/c25-19-8-3-15(24-23(29)22(28)21(27)20(13-26)32-24)12-16(19)11-14-1-4-17(5-2-14)30-9-10-31-18-6-7-18/h1-5,8,12,18,20-24,26-29H,6-7,9-11,13H2/t20-,21-,22+,23-,24+/m1/s1
InChI KeyBTCRKOKVYTVOLU-SJSRKZJXSA-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 LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kf-6603900000-1c17559273e018841c0aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000f-9114300000-e319187f77222e137c5aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-9211000000-5e98908a92aa3dd64077Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-3003900000-e958cde43c9055fbf206Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-06tr-9137200000-bbb7cf8357b248757cc1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9053000000-6ecc04d95178830e3486Not 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
1505.0Log mg/kg[850:2700]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
263Blood glucose lowering drugs, excl. insulinsHealthcare, pharmaceuticals & veterinary productsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Sodium/glucose cotransporter 2 structureClick to view 3D structureSodium/glucose cotransporter 2P31639HumansPredicted (SEA)0.389246
Sodium/glucose cotransporter 1 structureClick to view 3D structureSodium/glucose cotransporter 1P13866HumansPredicted (SEA)0.233548
Click to view 3D structureSodium/glucose cotransporter 2Q923I7Mus musculusPredicted (SEA)0.389246
Click to view 3D structureSodium/myo-inositol cotransporter 2Q8WWX8HumansPredicted (SEA)0.311397
Click to view 3D structureSodium/glucose cotransporter 2P53792Rattus norvegicusPredicted (SEA)0.155698
Click to view 3D structureType 1 fimbrin D-mannose specific adhesinP08191Escherichia coli K-12Predicted (SEA)7.00643
Click to view 3D structureAdenosine receptor A3O02667Oryctolagus cuniculusPredicted (SEA)27.0915
Click to view 3D structureAdenosine receptor A1P34970Oryctolagus cuniculusPredicted (SEA)27.3251
Adenosine receptor A1 structureClick to view 3D structureAdenosine receptor A1P30542HumansPredicted (SEA)335.842
Click to view 3D structurePeptidoglycan-N-acetylglucosamine deacetylaseQ8DP63Streptococcus pneumoniae (strain ATCC BAA-255 / R6)Predicted (SEA)3.26967
Click to view 3D structureAdenosine receptor A1P25099Rattus norvegicusPredicted (SEA)247.249
Adenosine receptor A2a structureClick to view 3D structureAdenosine receptor A2aP29274HumansPredicted (SEA)467.251
Click to view 3D structureLectinB4EH87Burkholderia cenocepacia (strain ATCC BAA-245 / DSM 16553 / LMG 16656/ NCTC 13227 / J2315 / CF5610) (Burkholderia cepacia (strain J2315))Predicted (SEA)7.55137
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)704.302
Click to view 3D structureAdenosine receptor A2aP30543Rattus norvegicusPredicted (SEA)350.166
Click to view 3D structureN-acetyllactosaminide alpha-1,3-galactosyltransferaseP50127Sus scrofaPredicted (SEA)7.39568
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)870.276
Click to view 3D structureSodium/nucleoside cotransporter 2Q62773Rattus norvegicusPredicted (SEA)13.7793
Click to view 3D structureAdenosine receptor A3P28647Rattus norvegicusPredicted (SEA)141.919
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)1153.41
Click to view 3D structureAdenosine receptor A1P28190Bos taurusPredicted (SEA)182.556
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)2807.48
Click to view 3D structureCeramide synthase 1P27545Mus musculusPredicted (SEA)27.3251
Click to view 3D structureCeramide synthase 4Q9HA82HumansPredicted (SEA)27.3251
Ceramide synthase 6 structureClick to view 3D structureCeramide synthase 6Q6ZMG9HumansPredicted (SEA)27.3251
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available