Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


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Molecular Formula: C8H7O2Cl

Natural Isotopic Abundance Mass: 170.59298

Mono-Isotopic Molecular Masses:

  • C12N14: 170.0134571789
  • C13N14: 178.0402958813
  • C12N15: 170.0134571789
  • C13N15: 178.0402958813

InChI string: InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)

PubChem Compound (CID): 15880
CAS Registry number: 1878-66-6
Sigma-Aldrich: 139262_ALDRICH
ChEBI: CHEBI:30749
ChemIDplus: 001878666
ChemSpider: 13853446
EINECS: 217-521-6
NMRShiftDB: 20040350
BindingDB: 16427
KEGG Compound ID: C03077
Beilstein Handbook Reference: 4-09-00-01675
ChemDB: 4260052
NIST Chemistry WebBook: 2065641510

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,