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:


View large 3D structure

Molecular Formula: C2H5OCl

Natural Isotopic Abundance Mass: 80.5135

Mono-Isotopic Molecular Masses:

  • C12N14: 80.0028924926
  • C13N14: 82.0096021682
  • C12N15: 80.0028924926
  • C13N15: 82.0096021682

InChI string: InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2

PubChem Compound (CID): 34
CAS Registry number: 59826-67-4 107-07-3
Sigma-Aldrich: 23000_FLUKA
EPA DSSTox: 1877
ChEBI: CHEBI:28200
ChemIDplus: 059826674
UM-BBD: c0005
ChemSpider: 11448190
KEGG Compound ID: C06753
NMRShiftDB: 10005722
ChemDB: 3969531
NIST Chemistry WebBook: 1868244895
MMCD: cq_03899
MDL: MFCD00002829

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (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,