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/c7-4-1-2-6(9)5(8)3-4/h1-3,9H

CAS Registry number: 120-83-2
Comparative Toxicogenomics Database: C004762
EPA DSSTox: 43005
KEGG Compound ID: C004762
MDL: MFCD00002169
MMCD: cq_01602
PubChem Compound (CID): 8449
Sigma-Aldrich: 105953_ALDRICH

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,