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: C7H7NO

Natural Isotopic Abundance Mass: 121.13658

Mono-Isotopic Molecular Masses:

  • C12N14: 121.052763852
  • C13N14: 128.0762477166
  • C12N15: 122.0497987452
  • C13N15: 129.0732826098

InChI string: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)

PubChem Compound (CID): 2331
CAS Registry number: 55-21-0
Sigma-Aldrich: 150762_ALDRICH
EPA DSSTox: 49338
ChEBI: CHEBI:28179
Emory University Molecular Libraries Screening Center: EU-0100160
ZINC: ZINC00152996
ChemSpider: 11200453
NMRShiftDB: 10008844
KEGG Compound ID: C09815
NIST Chemistry WebBook: 114293075
MMCD: cq_06486
MDL: MFCD00007968
PDB Compound ID: UNU

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,