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: C9H8O2

Natural Isotopic Abundance Mass: 148.15862

Mono-Isotopic Molecular Masses:

  • C12N14: 148.052429501
  • C13N14: 157.0826230412
  • C12N15: 148.052429501
  • C13N15: 157.0826230412

InChI string: InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2

PubChem Compound (CID): 660
CAS Registry number: 119-84-6 1341-36-2
Sigma-Aldrich: D104809_ALDRICH
ChEBI: CHEBI:16151
HSDB: 4333
ChemIDplus: 000119846
ChemSpider: 16345009
EINECS: 204-354-9
CCRIS: 5803
NMRShiftDB: 10009218
EPA DSSTox: 474
UM-BBD: c0397
KEGG Compound ID: C02274
Beilstein Handbook Reference: 5-17-10-00013
ChemDB: 4557212
NCGC: NCGC00091491-01
NIST Chemistry WebBook: 1662888345

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,