Triethanolamine - AR , CAS No.102-71-6

CAS: 102-71-6 Cat. No.: T108151 Formula: C₆H₁₅NO₃ Molecular Weight: 149.19 Beilstein Registry Number: 1699263 EC Number: 203-049-8

GRADE & PURITY AR

Synonyms

2,2',2''-Nitrilotrisethanol | 2,2',2''-Nitrilotris-Ethanol | 2-[bis(2-hydroxyethyl)amino]ethan-1-ol | Tris(b-hydroxyethyl)amine | Nitrilo-2,2',2quot -triethanol | TRIETHANOLAMINE [INCI] | Alkano | Trolamine [INN] | CHEBI:28621 | Ethanol,2',2''-nitrilotri-

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

2,2',2''-Nitrilotrisethanol | 2,2',2''-Nitrilotris-Ethanol | 2-[bis(2-hydroxyethyl)amino]ethan-1-ol | Tris(b-hydroxyethyl)amine | Nitrilo-2,2',2quot -triethanol | TRIETHANOLAMINE [INCI] | Alkano | Trolamine [INN] | CHEBI:28621 | Ethanol,2',2''-nitrilotri-

Specifications & Purity

AR

Storage

Protected from light,Room temperature

Shipped In

Normal

Grade

AR

Names and Identifiers

Pubchem Sid

508811454

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508811454

Canonical Smiles

C(CO)N(CCO)CCO

IUPAC Name

2-[bis(2-hydroxyethyl)amino]ethanol

InChIKey

GSEJCLTVZPLZKY-UHFFFAOYSA-N

INCHI

1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2

Isomeric SMILES

C(CO)N(CCO)CCO

WGK Germany

1

RTECS

KL9275000

Molecular Weight

149.19

Beilstein

1699263

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Alkanolamines
          • Level6 1,2-aminoalcohols

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Alkanolamines
• Direct Parent: 1,2-aminoalcohols
• Alternative Parents: Trialkylamines Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tertiary aliphatic amine - Tertiary amine - 1,2-aminoalcohol - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound
• Description: This compound 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.
• External Descriptors: tertiary amino compound - amino alcohol

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Neisseria gonorrhoeae (1461 Activities)

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Lactiplantibacillus plantarum (102 Activities)

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Candida albicans (78123 Activities)

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Human immunodeficiency virus 1 (70413 Activities)

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GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Easily soluble in water.
• Sensitivity: Light sensitive.
• x_refractive_index: 1.485
• x_flash_point_drop_fahrenheit: 354.2℉
• x_flash_point_drop_centigrade: 179°C
• x_boil_point_char: 190-193°C
• x_melt_point_char: 17.9-21°C
• Molecular Weight: 149.190 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 149.105 Da
• Monoisotopic Mass: 149.105 Da
• Topological Polar Surface Area: 63.900 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 55.700
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1