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:


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Molecular Formula: C6H3OCl3

Natural Isotopic Abundance Mass: 197.44642

Mono-Isotopic Molecular Masses:

  • C12N14: 195.9249478484
  • C13N14: 201.9450768752
  • C12N15: 195.9249478484
  • C13N15: 201.9450768752

InChI string: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

CAS Registry number: 88-06-2
ChEBI: CHEBI:28755
EPA DSSTox: 32856
KEGG Compound ID: C07098
MDL: MFCD00002172
MMCD: cq_04171
NIST Chemistry WebBook: 1125257858
NMRShiftDB: 10015994
PubChem Compound (CID): 6914
Sigma-Aldrich: T55301_ALDRICH
ZINC: ZINC00391974

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,