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: C6H5OCl

Natural Isotopic Abundance Mass: 128.5563

Mono-Isotopic Molecular Masses:

  • C12N14: 128.0028924926
  • C13N14: 134.0230215194
  • C12N15: 128.0028924926
  • C13N15: 134.0230215194

InChI string: InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H

PubChem Compound (CID): 4684
CAS Registry number: 106-48-9 1193-00-6 1121-74-0
Sigma-Aldrich: 35826_RIEDEL
ChEBI: CHEBI:28078
ChemBank: Spectrum_000939
HSDB: 1414
ChemIDplus: 000106489
ChemSpider: 11389136
EINECS: 203-402-6
CCRIS: 642
NMRShiftDB: 10015949
EPA DSSTox: 1871
ZINC: ZINC00001885
UM-BBD: c0295
KEGG Compound ID: D00149
ChemDB: 3968010
NIST Chemistry WebBook: 241635131

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,