(2r,3r,4s,5r)-2-(4-nitrophenoxy)oxane-3,4,5-triol (CED0111638)

Record Information
Version1.0
Creation Date2026-08-18 09:51:38 UTC
Update Date2026-08-18 09:51:38 UTC
SynCED IDCED0111638
Secondary Accession Numbers
  • CHEM156490
Identification
Common Name(2r,3r,4s,5r)-2-(4-nitrophenoxy)oxane-3,4,5-triol
ClassSmall Molecule
Description
(2r,3r,4s,5r)-2-(4-nitrophenoxy)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 chemical formula C11H13NO7 and an average molecular weight of 271.22 g/mol. The compound has been identified in or released from three recorded sources related to food, food processing, and cookware. These sources include the preparation of malt, the preparation of wort, and the preparation of wine or sparkling wine.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC11H13NO7
Average Molecular Mass271.220 g/mol
Monoisotopic Mass271.069 g/mol
CAS Registry Number10238-28-5
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C11H13NO7/c13-8-5-18-11(10(15)9(8)14)19-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2/t8-,9+,10-,11-/m1/s1
InChI KeyMLJYKRYCCUGBBV-LMLFDSFASA-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
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2725.0 Log mg/kg [1500:4800]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000547Preparation Of Malt?Malt preparation involves the germination and drying of cereal grains, primarily barley, to produce malt for brewing and food products.Food, food processing & cookwarePubChem
CEDs000549Preparation Of Wine Or Sparkling Wine?The preparation of wine or sparkling wine involves various stages, including fermentation, aging, and bottling, which can introduce potential sources of synthetic chemical contamination.Food, food processing & cookwarePubChem
CEDs000550Preparation Of Wort?The preparation of wort involves the extraction of sugars from malted grains, a crucial step in the brewing process.Food, food processing & cookwarePubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Endolysin structureClick to view 3D structureEndolysinP00720Enterobacteria phage T4Predicted (SEA)
Prediction Confidence Score
0.368
Applicability Domain
0.368
Statistical Significance
1.40e-04
Supporting Reference Compounds
1
E-value
1.08989
Click to view 3D structurePatatin-like phospholipase domain-containing protein 6Q3TRM4Mus musculusPredicted (SEA)
Prediction Confidence Score
0.316
Applicability Domain
0.316
Statistical Significance
0.0018
Supporting Reference Compounds
1
E-value
14.2464
Click to view 3D structureFatty-acid amide hydrolase 1O08914Mus musculusPredicted (SEA)
Prediction Confidence Score
0.31
Applicability Domain
0.333
Statistical Significance
0.0038
Supporting Reference Compounds
46
E-value
29.7384
Click to view 3D structureMonoglyceride lipaseO35678Mus musculusPredicted (SEA)
Prediction Confidence Score
0.309
Applicability Domain
0.333
Statistical Significance
0.0022
Supporting Reference Compounds
34
E-value
17.1268
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.305
Applicability Domain
0.405
Statistical Significance
0.0411
Supporting Reference Compounds
472
E-value
320.194
Click to view 3D structureMonoacylglycerol lipase ABHD6Q8R2Y0Mus musculusPredicted (SEA)
Prediction Confidence Score
0.298
Applicability Domain
0.316
Statistical Significance
0.0011
Supporting Reference Compounds
16
E-value
8.71911
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.279
Applicability Domain
0.405
Statistical Significance
0.064
Supporting Reference Compounds
407
E-value
498.391
Click to view 3D structureLong-chain fatty acid transport protein 4Q6P1M0HumansPredicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.274 Low confidence
Statistical Significance
7.30e-04
Supporting Reference Compounds
2
E-value
5.68299
Monoglyceride lipase structureClick to view 3D structureMonoglyceride lipaseQ99685HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.305
Statistical Significance
0.0141
Supporting Reference Compounds
76
E-value
109.612
Trehalose-phosphatase structureClick to view 3D structureTrehalose-phosphataseA8NS89Brugia malayiPredicted (SEA)
Prediction Confidence Score
0.266
Applicability Domain
0.266 Low confidence
Statistical Significance
0.0012
Supporting Reference Compounds
1
E-value
9.6533
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)
Prediction Confidence Score
0.265
Applicability Domain
0.333
Statistical Significance
0.1084
Supporting Reference Compounds
406
E-value
843.574
Arylsulfatase structureClick to view 3D structureArylsulfataseP51691Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)Predicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.26 Low confidence
Statistical Significance
0.0023
Supporting Reference Compounds
1
E-value
17.7496
Click to view 3D structureEstrogen sulfotransferaseQ95MF8Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.254
Applicability Domain
0.254 Low confidence
Statistical Significance
0.0011
Supporting Reference Compounds
1
E-value
8.48557
Protein max structureClick to view 3D structureProtein maxP61244HumansPredicted (SEA)
Prediction Confidence Score
0.254
Applicability Domain
0.254 Low confidence
Statistical Significance
0.0018
Supporting Reference Compounds
1
E-value
13.935
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.278 Low confidence
Statistical Significance
0.154
Supporting Reference Compounds
487
E-value
1198.8
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.275 Low confidence
Statistical Significance
0.0797
Supporting Reference Compounds
201
E-value
620.225
Aromatase structureClick to view 3D structureAromataseP11511HumansPredicted (SEA)
Prediction Confidence Score
0.246
Applicability Domain
0.275 Low confidence
Statistical Significance
0.0355
Supporting Reference Compounds
127
E-value
276.676
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.245
Applicability Domain
0.277 Low confidence
Statistical Significance
0.226
Supporting Reference Compounds
593
E-value
1759.7
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP21836Mus musculusPredicted (SEA)
Prediction Confidence Score
0.245
Applicability Domain
0.333
Statistical Significance
0.0377
Supporting Reference Compounds
58
E-value
293.803
Nucleoprotein structureClick to view 3D structureNucleoproteinP15682Influenza A virus (strain A/Wilson-Smith/1933 H1N1)Predicted (SEA)
Prediction Confidence Score
0.243
Applicability Domain
0.243 Low confidence
Statistical Significance
0.0051
Supporting Reference Compounds
1
E-value
39.5474
Click to view 3D structureCarbonic anhydrase 13Q9D6N1Mus musculusPredicted (SEA)
Prediction Confidence Score
0.24
Applicability Domain
0.405
Statistical Significance
0.0287
Supporting Reference Compounds
70
E-value
223.194
5-hydroxytryptamine receptor 1E structureClick to view 3D structure5-hydroxytryptamine receptor 1EP28566HumansPredicted (SEA)
Prediction Confidence Score
0.24
Applicability Domain
0.259 Low confidence
Statistical Significance
0.0773
Supporting Reference Compounds
139
E-value
601.774
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)
Prediction Confidence Score
0.238
Applicability Domain
0.303
Statistical Significance
0.113
Supporting Reference Compounds
106
E-value
879.541
Click to view 3D structureNitric oxide synthase 3P70313Mus musculusPredicted (SEA)
Prediction Confidence Score
0.237
Applicability Domain
0.237 Low confidence
Statistical Significance
0.0045
Supporting Reference Compounds
1
E-value
34.9543
Caspase-3 structureClick to view 3D structureCaspase-3P42574HumansPredicted (SEA)
Prediction Confidence Score
0.237
Applicability Domain
0.246 Low confidence
Statistical Significance
0.0971
Supporting Reference Compounds
125
E-value
756.227
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available