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: C6H4OCl2

Natural Isotopic Abundance Mass: 163.00136

Mono-Isotopic Molecular Masses:

  • C12N14: 161.9639201705
  • C13N14: 167.9840491973
  • C12N15: 161.9639201705
  • C13N15: 167.9840491973

InChI string: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H

PubChem Compound (CID): 66
CAS Registry number: 583-78-8
Sigma-Aldrich: D70007_ALDRICH
ChEBI: CHEBI:27929
EPA DSSTox: 32884
ZINC: ZINC00388512
UM-BBD: c0545
ChemSpider: 15647380
KEGG Compound ID: C06602
NMRShiftDB: 10015987
NIST Chemistry WebBook: 1444501972
MMCD: cq_03777
MDL: MFCD00002174

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,