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: C18H14N2OCl4

Natural Isotopic Abundance Mass: 416.12856

Mono-Isotopic Molecular Masses:

  • C12N14: 413.9860239219
  • C13N14: 432.0464110023
  • C12N15: 415.9800937083
  • C13N15: 434.0404807887

InChI string: InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2/t18-/m0/s1

PubChem Compound (CID): 4189
CAS Registry number: 22832-87-7
MMCD: cq_04838
EC Number: 245-256-6
MDL number: MFCD00058161
CAS Registry number: 75319-47-0 22916-47-8
Sigma-Aldrich: M3512_SIGMA
EPA DSSTox: 43137
BioCyc: CPD-4501
ChemIDplus: 022916478
DrugBank: DB01110
EINECS: 245-324-5
CCRIS: 7924
KEGG Compound ID: C00937
Beilstein Handbook Reference: 5-23-04-00320

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,