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: C8H8O

Natural Isotopic Abundance Mass: 120.14852

Mono-Isotopic Molecular Masses:

  • C12N14: 120.0575148789
  • C13N14: 128.0843535813
  • C12N15: 120.0575148789
  • C13N15: 128.0843535813

InChI string: InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3

PubChem Compound (CID): 10722
CAS Registry number: 529-20-4
Sigma-Aldrich: 117552_ALDRICH
EPA DSSTox: 33829
ZINC: ZINC00896726
UM-BBD: c0250
ChemSpider: 11206031
NMRShiftDB: 10024887
KEGG Compound ID: C07214
NCGC: NCGC00091709-01
MMCD: cq_04250
MDL: MFCD00003338

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,