BMRB

Biological Magnetic Resonance Data Bank


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

Diethanolamine

Graphical representations:

diethanolamine image

Molecular Formula: C4 H11 N O2

Natural Isotopic Abundance Mass: 105.13564

Mono-Isotopic Molecular Masses:

  • C12N14: 105.0789786025
  • C13N14: 109.0923979537
  • C12N15: 106.0760134957
  • C13N15: 110.0894328469

InCHi String: InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2

canonical and isomeric SMILES: C(CO)NCCO

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
2-(2-hydroxyethylamino)ethanol

PubChem Substance (SID):   85165166   3747638   24893286
PubChem Compound (CID):   8113
KEGG: Compound ID   C06772
CAS Registry IDs:   61791-46-6   111-42-2
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich D0681_SIAL   ChEBI CHEBI:28123   ChemBank NCIOpen2_008991   ChemIDplus 061791466   ChemSpider 13887997   EINECS 263-179-6   NMRShiftDB 10005727   EPA DSSTox 1932   UM-BBD c0589   NCGC NCGC00091478-02   NIST Chemistry WebBook 12078654   MMCD cq_03915   MDL MFCD00002843

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.