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: C14H9Cl5

Natural Isotopic Abundance Mass: 354.48626

Mono-Isotopic Molecular Masses:

  • C12N14: 351.9146888389
  • C13N14: 365.9616565681
  • C12N15: 351.9146888389
  • C13N15: 365.9616565681

InChI string: InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H

CAS Registry number: 50-29-3
ChEBI: CHEBI:16130
ChemSpider: 15655693
EPA DSSTox: 48884
KEGG Compound ID: C04623
MDL: MFCD00000802
MMCD: cq_02674
PubChem Compound (CID): 3036
Sigma-Aldrich: 386340_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,