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

PubChem Compound (CID): 6899
CAS Registry number: 87-65-0
Sigma-Aldrich: D70201_ALDRICH
EPA DSSTox: 32893
ChEBI: CHEBI:28457
ZINC: ZINC00164836
UM-BBD: c0329
KEGG Compound ID: C07096
NMRShiftDB: 10015988
NIST Chemistry WebBook: 3438749121
MMCD: cq_04169
MDL: MFCD00002176

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,