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: C6H5O2Cl

Natural Isotopic Abundance Mass: 144.5557

Mono-Isotopic Molecular Masses:

  • C12N14: 143.9978071147
  • C13N14: 150.0179361415
  • C12N15: 143.9978071147
  • C13N15: 150.0179361415

InChI string: InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H

PubChem Compound (CID): 16496
CAS Registry number: 2138-22-9
Sigma-Aldrich: 148520_ALDRICH
ChEBI: CHEBI:27772
ChemIDplus: 002138229
ChemSpider: 15638
EINECS: 218-381-9
NMRShiftDB: 20111971
NIST: 1417701069
EPA DSSTox: 2176
UM-BBD: c0296
KEGG Compound ID: C02375
Beilstein Handbook Reference: 4-06-00-05614
ChemDB: 3969808
PDB Compound ID: 4CL

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,