Biological Magnetic Resonance Data Bank

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


Graphical representations:

Ethanolamine image

View large 3D structure

Molecular Formula: C2 H7 N O

Natural Isotopic Abundance Mass: 61.0830800000

Mono-Isotopic Molecular Masses:

  • C12N14: 61.052763852
  • C13N14: 63.0594735276
  • C12N15: 62.0497987452
  • C13N15: 64.0565084208

InChI String: InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2

canonical SMILES: C(CO)N

IUPAC: IUPAC traditional: IUPAC openeye: IUPAC cas: IUPAC systematic

PubChem Substance (SID):   85165081   151996   3489
PubChem Compound (CID):   700
KEGG: Compound ID   C00189
CAS Registry IDs:   9007-33-4   141-43-5
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   ChemIDplus 000141435   EINECS 205-483-3   Caswell No. 426   CCRIS 6260   EPA Pesticide Chemical Code 011601   HSDB 531

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,