[(2r,3r,4s,5r,6r)-6-[(1s,2s)-2-chloro-1-[[(2s,4r)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate (CED0167856)

Record Information
Version1.0
Creation Date2026-08-20 01:34:23 UTC
Update Date2026-08-20 01:34:23 UTC
Accession NumberCHEM197313
Identification
Common Name[(2r,3r,4s,5r,6r)-6-[(1s,2s)-2-chloro-1-[[(2s,4r)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate
ClassSmall Molecule
Description
[(2r,3r,4s,5r,6r)-6-[(1s,2s)-2-chloro-1-[[(2s,4r)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 505.00 g/mol, [(2r,3r,4s,5r,6r)-6-[(1s,2s)-2-chloro-1-[[(2s,4r)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate is a heavy molecule. This compound has the chemical formula C18H34ClN2O8PS. It has been recorded as being released from or found in antennas within electrical and electronic equipment, as well as non-electric simulated smoking devices among household cleaning and consumer products.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC18H34ClN2O8PS
Average Molecular Mass505.000 g/mol
Monoisotopic Mass504.146 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9-,10+,11-,12+,13+,14-,15+,16+,18+/m0/s1
InChI KeyUFUVLHLTWXBHGZ-MGZQPHGTSA-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
5654.0Log mg/kg[3200:10000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
506AntennasElectrical & Electronic EquipmentNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureInositol-trisphosphate 3-kinase AP17105Rattus norvegicusPredicted (SEA)1.08989
Click to view 3D structureInositol 1,4,5-trisphosphate-gated calcium channel ITPR1P29994Rattus norvegicusPredicted (SEA)2.17978
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3 structureClick to view 3D structureInositol 1,4,5-trisphosphate-gated calcium channel ITPR3Q14573HumansPredicted (SEA)1.24559
Click to view 3D structureInositol 1,4,5-trisphosphate binding proteinQ62688Rattus norvegicusPredicted (SEA)1.08989
Click to view 3D structureInositol 1,4,5-trisphosphate-gated calcium channel ITPR3Q8WN95Bos taurusPredicted (SEA)1.32344
Click to view 3D structureType 1 InsP3 receptor isoform S2P79248Sus scrofaPredicted (SEA)1.16774
Click to view 3D structureRibonuclease pancreaticP61823Bos taurusPredicted (SEA)31.6068
Click to view 3D structureS-adenosylmethionine synthase isoform type-1P13444Rattus norvegicusPredicted (SEA)57.5306
Click to view 3D structureCytohesin-3P97696Rattus norvegicusPredicted (SEA)4.43741
Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2 structureClick to view 3D structureInositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2O43314HumansPredicted (SEA)6.85073
Click to view 3D structureAminoglycoside acetyltransferaseQ70E71Enterococcus duransPredicted (SEA)47.8773
Click to view 3D structureP2Y purinoceptor 1P49652Meleagris gallopavoPredicted (SEA)102.917
1,4-dihydroxy-2-naphthoyl-CoA synthase structureClick to view 3D structure1,4-dihydroxy-2-naphthoyl-CoA synthaseP9WNP5Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)67.0282
Click to view 3D structureEctonucleoside triphosphate diphosphohydrolase 1O18956Bos taurusPredicted (SEA)73.7232
Click to view 3D structureUDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligaseQ5HMD9Staphylococcus epidermidis (strain ATCC 35984 / RP62A)Predicted (SEA)70.9206
P2Y purinoceptor 1 structureClick to view 3D structureP2Y purinoceptor 1P47900HumansPredicted (SEA)1724.83
Click to view 3D structure2-5A-dependent ribonucleaseQ05921Mus musculusPredicted (SEA)81.9752
N-acetylglucosamine-6-phosphate deacetylase structureClick to view 3D structureN-acetylglucosamine-6-phosphate deacetylaseQ9Y303HumansPredicted (SEA)19.5402
Click to view 3D structureNon-lysosomal glucosylceramidaseQ69ZF3Mus musculusPredicted (SEA)25.301
Click to view 3D structureSolute carrier organic anion transporter family member 2B1Q9JHI3Rattus norvegicusPredicted (SEA)66.6389
Click to view 3D structurePhospho-N-acetylmuramoyl-pentapeptide-transferaseQ03521Bacillus subtilis (strain 168)Predicted (SEA)150.093
Thymidylate synthase structureClick to view 3D structureThymidylate synthaseP00469Lactobacillus caseiPredicted (SEA)1332.55
Click to view 3D structureInositol 1,4,5-trisphosphate-gated calcium channel ITPR1Q14643HumansPredicted (SEA)3.03612
Click to view 3D structureNon-lysosomal glucosylceramidaseQ9HCG7HumansPredicted (SEA)194.467
Breast cancer type 1 susceptibility protein structureClick to view 3D structureBreast cancer type 1 susceptibility proteinP38398HumansPredicted (SEA)1002.54
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available