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: C8H7OCl

Natural Isotopic Abundance Mass: 154.59358

Mono-Isotopic Molecular Masses:

  • C12N14: 154.0185425568
  • C13N14: 162.0453812592
  • C12N15: 154.0185425568
  • C13N15: 162.0453812592

InChI string: InChI=1S/C8H7ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3

PubChem Compound (CID): 7467
CAS Registry number: 99-91-2
Sigma-Aldrich: C19708_ALDRICH
HSDB: 2088
ZINC: ZINC00896324
ChemIDplus: 000099912
UM-BBD: c0417
ChemSpider: 15471650
EINECS: 202-800-7
KEGG Compound ID: C06647
NMRShiftDB: 20036207
NIAID: 017941
Beilstein Handbook Reference: 4-07-00-00639
ChemDB: 6519652
DTP/NCI: 6115
NIST Chemistry WebBook: 4240369149
MMCD: cq_03822
MDL: MFCD00000624

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,