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: C13H8OCl2

Natural Isotopic Abundance Mass: 251.10802

Mono-Isotopic Molecular Masses:

  • C12N14: 249.9952202989
  • C13N14: 263.0388331903
  • C12N15: 249.9952202989
  • C13N15: 263.0388331903

InChI string: InChI=1S/C13H8Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H

Beilstein Handbook Reference: 4-07-00-01376
CAS Registry number: 90-98-2
ChemDB: 6653002
ChemIDplus: 000090982
ChemSpider: 13882979
DTP/NCI: 8787
EINECS: 202-030-1
KEGG Compound ID: C06643
MDL: MFCD00000623
MMCD: cq_03818
NIAID: 017951
NIST: 2610310883
NIST Chemistry WebBook: 2610310883
PubChem Compound (CID): 7034
Sigma-Aldrich: 113700_ALDRICH
UM-BBD: c0504
ZINC: ZINC00388094

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,