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: C8H14N5Cl

Natural Isotopic Abundance Mass: 215.68326

Mono-Isotopic Molecular Masses:

  • C12N14: 215.0937731854
  • C13N14: 223.1206118878
  • C12N15: 220.0789476514
  • C13N15: 228.1057863538

InChI string: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)

PubChem Compound (CID): 2256
CAS Registry number: 1912-24-9
MMCD: cq_03731
CAS Registry number: 69771-31-9 12797-72-7 11121-31-6 39400-72-1 1912-24-9 93616-39-8 12040-45-8
Sigma-Aldrich: 45330_RIEDEL
EPA Pesticide Chemical Code: 080803
ChEBI: CHEBI:15930
HSDB: 413
ZINC: ZINC03078958
ChemIDplus: 001912249
Caswell No.: 063
MMDB: 9738.12
EINECS: 217-617-8
KEGG Compound ID: C06551
CCRIS: 1025
NIST Chemistry WebBook: 2968524498

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,