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/c7-3-1-4(8)6(10)5(9)2-3/h1-2,9-10H

CAS Registry number: 13673-92-2
CCRIS: 4063
ChEBI: CHEBI:15788
ChemIDplus: 013673922
ChemSpider: 24384
KEGG Compound ID: C02933
NIST: 1602735183
PDB Compound ID: 35C AFP BFP F6P FBP P6P TA6
PubChem Compound (CID): 26173
Sigma-Aldrich: 545899_ALDRICH
UM-BBD: c0290

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,