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: C3H5OCl

Natural Isotopic Abundance Mass: 92.5242

Mono-Isotopic Molecular Masses:

  • C12N14: 92.0028924926
  • C13N14: 95.012957006
  • C12N15: 92.0028924926
  • C13N15: 95.012957006

InChI string: InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/t3-/m1/s1

PubChem Compound (CID): 7835
CAS Registry number: 106-89-8
Sigma-Aldrich: 02578_FLUKA
EPA DSSTox: 31281
ChEBI: CHEBI:37144
KEGG Compound ID: C14449
DTP/NCI: 6747
MMCD: cq_10287
MDL: MFCD00005132

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,