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:


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Molecular Formula: C9H5NOI2

Natural Isotopic Abundance Mass: 396.95104

Mono-Isotopic Molecular Masses:

  • C12N14: 396.8460497878
  • C13N14: 405.876243328
  • C12N15: 397.843084681
  • C13N15: 406.8732782212

InChI string: InChI=1S/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H

PubChem Compound (CID): 3728
CAS Registry number: 83-73-8
MMCD: cq_04594
MDL number: MFCD00006789
CAS Registry number: 83-73-8
Sigma-Aldrich: D123609_ALDRICH
EPA Pesticide Chemical Code: 024003
EPA DSSTox: 23155
HSDB: 3224
ChemIDplus: 000083738
Caswell No.: 354
ChemSpider: 3597
EINECS: 201-497-9
KEGG Compound ID: C07636
Beilstein Handbook Reference: 5-21-03-00296
ChemDB: 3967042
NIST: 3865282559

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,