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: C6H5NO2

Natural Isotopic Abundance Mass: 123.1094

Mono-Isotopic Molecular Masses:

  • C12N14: 123.0320284099
  • C13N14: 129.0521574367
  • C12N15: 124.0290633031
  • C13N15: 130.0491923299

InChI string: InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H

PubChem Compound (CID): 7416
CAS Registry number: 98-95-3
Sigma-Aldrich: 06084_FLUKA
ChEBI: CHEBI:27798
EPA DSSTox: 33760
ZINC: ZINC00896426
KEGG Compound ID: C06813
NMRShiftDB: 10005679
NIST Chemistry WebBook: 2267087588
MMCD: cq_03950
MDL: MFCD00007043
PDB Compound ID: NBZ

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,