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: C6H4O2Cl2

Natural Isotopic Abundance Mass: 179.00076

Mono-Isotopic Molecular Masses:

  • C12N14: 177.9588347926
  • C13N14: 183.9789638194
  • C12N15: 177.9588347926
  • C13N15: 183.9789638194

InChI string: InChI=1S/C6H4Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,9-10H

CAS Registry number: 824-69-1
ChemSpider: 64
MDL: MFCD00041749
MMCD: cq_03775
NIST Chemistry WebBook: 687497401
NextBio: 65
PubChem Compound (CID): 65
Sigma-Aldrich: 480487_ALDRICH
UM-BBD: c0364
ZINC: ZINC00403237

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,