BMRB

Biological Magnetic Resonance Data Bank


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

Ethanol

Graphical representations:

Ethanol image

View large 3D structure

Molecular Formula: C2 H6 O

Natural Isotopic Abundance Mass: 46.0684400000

Mono-Isotopic Molecular Masses:

  • C12N14: 46.0418648147
  • C13N14: 48.0485744903
  • C12N15: 46.0418648147
  • C13N15: 48.0485744903

InChI String: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3

canonical SMILES: CCO

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

PubChem Substance (SID):   85165101   149046   3752
PubChem Compound (CID):   702
KEGG: Compound ID   C00469
CAS Registry IDs:   8000-16-6   64-17-5   8024-45-1   121182-78-3
PDB Chemical Component   EOH
Miscellaneous Databases and IDs:   ChemIDplus 000064175   EINECS 200-578-6   Caswell No. 430   CCRIS 945   EPA Pesticide Chemical Code 001501   HSDB 82   FEMA No. 2419

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