BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Triethanolamine

Graphical representations:

triethanolamine image

View large 3D structure

Molecular Formula: C6 H15 N O3

Natural Isotopic Abundance Mass: 149.1882

Mono-Isotopic Molecular Masses:

  • C12N14: 149.105193353
  • C13N14: 155.1253223798
  • C12N15: 150.1022282462
  • C13N15: 156.122357273

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

canonical and isomeric SMILES: C(CO)N(CCO)CCO

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
2-(bis(2-hydroxyethyl)amino)ethanol

PubChem Substance (SID):   85165173   8991   24889339
PubChem Compound (CID):   7618
KEGG: Compound ID   C06771
CAS Registry IDs:   102-71-6
PDB Chemical Component   211
Miscellaneous Databases and IDs:   Sigma-Aldrich 90278_FLUKA   ChemBank NCIOpen2_004601   ChEBI CHEBI:28621   ChemSpider 13887535   MMDB 46084.7   EPA DSSTox 1392   UM-BBD c0491   ChemDB 3969508   NIST Chemistry WebBook 2867175468   MMCD cq_03914   MDL MFCD00002855

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773