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: C6H3Cl3

Natural Isotopic Abundance Mass: 181.44702

Mono-Isotopic Molecular Masses:

  • C12N14: 179.9300332263
  • C13N14: 185.9501622531
  • C12N15: 179.9300332263
  • C13N15: 185.9501622531

InChI string: InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H

Beilstein Registry Number: 956819
BioCyc: 124-TCB
CAS Registry number: 120-82-1
CAS Registry number: 120-82-1 63697-18-7
ChEBI: CHEBI:28222
ChemIDplus: 063697187
ChemSpider: 14246059
Comparative Toxicogenomics Database: C009947
EPA DSSTox: 32724
KEGG Compound ID: C06594
MDL number: MFCD00000547
MMCD: cq_03769
PubChem Compound (CID): 13
Sigma-Aldrich: 36627_RIEDEL
ZINC: ZINC00388208

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,