Tris(2-hydroxypropyl)amine (CED0017623)

Record Information
Version1.0
Creation Date2016-05-19 03:08:42 UTC
Update Date2026-08-25 16:05:10 UTC
Accession NumberCHEM009648
Identification
Common NameTris(2-hydroxypropyl)amine
ClassSmall Molecule
Description
Tris(2-hydroxypropyl)amine belongs to the amines, a subclass of organonitrogen compounds within the organic compounds. This organic nitrogen compound has the chemical formula C9H21NO3 and an average molecular weight of 191.27 g/mol. In industrial applications, the compound serves as an emulsifier and a pH regulating agent. The substance is found in or released from 18 recorded sources across various sectors. Within electrical and electronic equipment, it is associated with antennas, discharge lamps, electrically stimulated smoking devices, emergency protective devices, and fixed capacitors and their manufacture, among five other sources. In the building and construction sector, it is found in ceilings, floors, and roofs. Household cleaning and consumer products containing the compound include soap dispensers, bleaching agents, and tobacco smoke filters. Additionally, it is recorded in drinking water and water supply, as well as in food, food processing and cookware, specifically within fermentation processes for beer. The recorded exposure route for this compound is oral.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
Triisopropanolamine hydrochlorideMeSH
TiPlAMeSH
Tris(2-hydroxypropyl)amineMeSH
Triisopropanolamine citrateMeSH
Chemical FormulaC9H21NO3
Average Molecular Mass191.271 g/mol
Monoisotopic Mass191.152 g/mol
CAS Registry Number122-20-3
IUPAC Name1-[bis(2-hydroxypropyl)amino]propan-2-ol
Traditional Name1-[bis(2-hydroxypropyl)amino]propan-2-ol
SMILESCC(O)CN(CC(C)O)CC(C)O
InChI IdentifierInChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3
InChI KeySLINHMUFWFWBMU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct Parent1,2-aminoalcohols
Alternative Parents
Substituents
  • Tertiary aliphatic amine
  • Tertiary amine
  • Secondary alcohol
  • 1,2-aminoalcohol
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility250 g/LALOGPS
logP-0.67ALOGPS
logP-0.63ChemAxon
logS0.12ALOGPS
pKa (Strongest Acidic)14.81ChemAxon
pKa (Strongest Basic)9.28ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area63.93 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity52.12 m³·mol⁻¹ChemAxon
Polarizability21.75 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-006x-0900000000-4ac21c1162d1b22cfc0aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05fu-1900000000-e6df1488b4592eec4e2aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0avi-7900000000-37269aefd628f0d8c4c8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0900000000-43b90879649d0afd0f8dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000x-0900000000-61cfc774017f281acce5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05fr-9400000000-da90092730bd5827235dNot 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
3025.0Log mg/kg[1700:5400]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
115Drinking waterDrinking water & water supplyNot Available
233BrushesPersonal care & cosmeticsNot Available
490Personal care & cosmeticsNot Available
495CeilingsBuilding & ConstructionNot Available
497FloorsBuilding & ConstructionNot Available
499RoofsBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
514Discharge LampsElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
523Gas Filled Discharge Tubes With Solid CathodeElectrical & Electronic EquipmentNot Available
525Line Transmission SystemsElectrical & Electronic EquipmentNot Available
526LoudspeakersElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
564Soap DispensersHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
579Manufacture Of Iron Or SteelIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
592Marine Propulsion Or SteeringMarine, shipping & aquacultureNot Available
597ChemosterilantsAgriculture & land managementNot Available
602MolluscicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
604Pest AttractantsAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
607Rodenticides(1)Agriculture & land managementNot Available
608RodenticidesAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
622Game AccessoriesRecreation & sports surfacesNot Available
630ToysRecreation & sports surfacesNot Available
631Anthraquinone DyesTextiles, leather & furnishingsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
634BucklesTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
644Hook Or Eye FastenersTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
655Slide FastenersTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
661UmbrellasTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
663Sanitary EquipmentWastewater, sanitation & biosolidsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureActin nucleation-promoting factor WASLO08816Rattus norvegicusPredicted (SEA)56.3628
Click to view 3D structurePhosphoheptose isomeraseQ93UJ2Burkholderia pseudomallei (strain K96243)Predicted (SEA)4.7488
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)7235.15
Click to view 3D structureBeta-lactamase VIM-1Q9XAY4Pseudomonas aeruginosaPredicted (SEA)8.48557
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)7397.08
Click to view 3D structureTaste receptor type 2 member 50P59544HumansPredicted (SEA)99.0242
Click to view 3D structureTaste receptor type 2 member 45P59539HumansPredicted (SEA)99.0242
Click to view 3D structureTaste receptor type 2 member 42Q7RTR8HumansPredicted (SEA)99.0242
Click to view 3D structureTaste receptor type 2 member 41P59536HumansPredicted (SEA)99.0242
Click to view 3D structureTaste receptor type 2 member 7Q9NYW3HumansPredicted (SEA)99.0242
Click to view 3D structureTaste receptor type 2 member 30P59541HumansPredicted (SEA)99.0242
Click to view 3D structureTaste receptor type 2 member 60P59551HumansPredicted (SEA)99.0242
Click to view 3D structureTaste receptor type 2 member 19P59542HumansPredicted (SEA)99.0242
Click to view 3D structureTaste receptor type 2 member 20P59543HumansPredicted (SEA)99.0242
Click to view 3D structureTaste receptor type 2 member 1Q9NYW7HumansPredicted (SEA)99.0242
Click to view 3D structureTaste receptor type 2 member 40P59535HumansPredicted (SEA)99.0242
Click to view 3D structureTaste receptor type 2 member 3Q9NYW6HumansPredicted (SEA)99.0242
Click to view 3D structureTaste receptor type 2 member 13Q9NYV9HumansPredicted (SEA)99.0242
Click to view 3D structureTaste receptor type 2 member 39P59534HumansPredicted (SEA)99.0242
Click to view 3D structureTaste receptor type 2 member 5Q9NYW4HumansPredicted (SEA)99.0242
Click to view 3D structureTaste receptor type 2 member 9Q9NYW1HumansPredicted (SEA)99.0242
Click to view 3D structureTaste receptor type 2 member 43P59537HumansPredicted (SEA)99.0242
Click to view 3D structureSodium-dependent dopamine transporterP23977Rattus norvegicusPredicted (SEA)5184.14
Click to view 3D structureBeta-2 adrenergic receptorQ8K4Z4Cavia porcellusPredicted (SEA)2297.41
Click to view 3D structureBeta-2 adrenergic receptorQ28044Bos taurusPredicted (SEA)294.737
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 LinkTriisopropanolamine
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID24730
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References