3-(Oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline (CED0056238)

Record Information
Version1.0
Creation Date2016-05-19 04:35:28 UTC
Update Date2026-08-19 11:22:14 UTC
Accession NumberCHEM014756
Identification
Common Name3-(Oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
ClassSmall Molecule
Description
3-(Oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline is an organic compound with the chemical formula C15H19NO4 and an average molecular weight of 277.32 g/mol. 3-(Oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline belongs to the aminophenyl ethers, a subclass of phenol ethers within the organic compounds. This compound has been identified in or released from 20 recorded sources. These sources include aquatic systems and sediments, such as seawater, freshwater, surface water, and groundwater, as well as drinking water and water supply sources including tap water, bottled water, desalinated water, and drinking water. It is also found in wastewater, sanitation and biosolids, including wastewater treatment effluent, mine wastewater, unspecified wastewater, and industrial wastewater. Additionally, it has been detected in marine, shipping and aquaculture sources such as bilge water and ballast water, and in agriculture and land management via irrigation water. Further recorded sources include appliances, HVAC and refrigerants, specifically water heaters and water coolers, along with three additional sectors. Recorded exposure routes for this substance include touch, oral, and inhalation.
Contaminant Type
  • PMT
Chemical Structure
SynonymsNot Available
Chemical FormulaC15H19NO4
Average Molecular Mass277.320 g/mol
Monoisotopic Mass277.131 g/mol
CAS Registry Number71604-74-5
IUPAC Name3-[(oxiran-2-yl)methoxy]-N,N-bis[(oxiran-2-yl)methyl]aniline
Traditional Name3-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
SMILESC(OC1=CC=CC(=C1)N(CC1CO1)CC1CO1)C1CO1
InChI IdentifierInChI=1S/C15H19NO4/c1-2-11(4-12(3-1)17-9-15-10-20-15)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2
InChI KeyVAGOJLCWTUPBKD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aminophenyl ethers. These are aromatic compounds that contain a phenol ether, which carries an amine group on the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAminophenyl ethers
Direct ParentAminophenyl ethers
Alternative Parents
Substituents
  • Aminophenyl ether
  • Phenoxy compound
  • Tertiary aliphatic/aromatic amine
  • Dialkylarylamine
  • Aniline or substituted anilines
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Tertiary amine
  • Dialkyl ether
  • Oxirane
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Organonitrogen compound
  • Amine
  • Organooxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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 Properties
PropertyValueSource
Water Solubility3.75 g/LALOGPS
logP1.1ALOGPS
logP1.45ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)0.38ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area50.06 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity73.18 m³·mol⁻¹ChemAxon
Polarizability29.31 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0090000000-62f52c82c70bf16e5277Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a6s-6490000000-f5bb43bede644a653757Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-06vi-4900000000-42e94763746e58c64eccNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00b9-0090000000-5b99965ae93c7a4652a1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0390000000-00dcf3479d2f1bef7ae4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0900000000-6f4079ae9c91f30f78c0Not 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
957.0Log mg/kg[540:1700]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
27Water CoolersAppliances, HVAC & refrigerantsNot Available
43Water heatersAppliances, HVAC & refrigerantsNot Available
50GroundwaterAquatic systems & sedimentsNot Available
51Surface waterAquatic systems & sedimentsNot Available
52SeawaterAquatic systems & sedimentsNot Available
53FreshwaterAquatic systems & sedimentsNot Available
70Stormwater runoffAutomotive & urban infrastructureNot Available
88Waterproofing spraysBuilding & ConstructionNot Available
115Drinking waterDrinking water & water supplyNot Available
116Tap waterDrinking water & water supplyNot Available
117Bottled waterDrinking water & water supplyNot Available
118Desalinated waterDrinking water & water supplyNot Available
181Ballast waterMarine, shipping & aquacultureNot Available
182Bilge waterMarine, shipping & aquacultureNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
531RelaysElectrical & Electronic EquipmentNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structure5-hydroxytryptamine receptor 1AQ64264Mus musculusPredicted (SEA)43.2063
Click to view 3D structure5-hydroxytryptamine receptor 2BQ02152Mus musculusPredicted (SEA)5.76084
Click to view 3D structure5-hydroxytryptamine receptor 2AP35363Mus musculusPredicted (SEA)21.5642
Click to view 3D structureD(4) dopamine receptorP51436Mus musculusPredicted (SEA)3.34752
Click to view 3D structureAlpha-1A adrenergic receptorP97718Mus musculusPredicted (SEA)1.94623
Click to view 3D structureAlpha-1D adrenergic receptorP97714Mus musculusPredicted (SEA)3.34752
Click to view 3D structure5-hydroxytryptamine receptor 1BP28334Mus musculusPredicted (SEA)5.2159
Click to view 3D structureD(2) dopamine receptorP61168Mus musculusPredicted (SEA)10.7432
Click to view 3D structureRetinoid isomerohydrolaseQ28175Bos taurusPredicted (SEA)5.2159
Click to view 3D structureD(1A) dopamine receptorQ61616Mus musculusPredicted (SEA)24.289
Click to view 3D structure5-hydroxytryptamine receptor 2CP34968Mus musculusPredicted (SEA)4.98235
Click to view 3D structureD(3) dopamine receptorP30728Mus musculusPredicted (SEA)3.81461
Click to view 3D structureProstaglandin D2 receptorP70263Mus musculusPredicted (SEA)83.0651
Prostacyclin receptor structureClick to view 3D structureProstacyclin receptorP43119HumansPredicted (SEA)211.127
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)1702.02
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)2085.5
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)1497.9
Click to view 3D structureProstaglandin E2 receptor EP1 subtypeP35375Mus musculusPredicted (SEA)111.714
Click to view 3D structureProstaglandin E2 receptor EP3 subtypeP30557Mus musculusPredicted (SEA)149.237
Click to view 3D structureProstaglandin E2 receptor EP4 subtypeP32240Mus musculusPredicted (SEA)161.849
Click to view 3D structure5-hydroxytryptamine receptor 1DQ61224Mus musculusPredicted (SEA)58.1534
Click to view 3D structureCholesteryl ester transfer proteinP22687Oryctolagus cuniculusPredicted (SEA)12.4559
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)5484.32
D(4) dopamine receptor structureClick to view 3D structureD(4) dopamine receptorP21917HumansPredicted (SEA)2473.81
Click to view 3D structureProstaglandin D2 receptorQ13258HumansPredicted (SEA)572.425
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID3018173
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References