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: C8H10

Natural Isotopic Abundance Mass: 106.165

Mono-Isotopic Molecular Masses:

  • C12N14: 106.078250321
  • C13N14: 114.1050890234
  • C12N15: 106.078250321
  • C13N15: 114.1050890234

InChI string: InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3

PubChem Compound (CID): 7237
CAS Registry number: 68411-84-7 95-47-6 1330-20-7
Sigma-Aldrich: 335649_ALDRICH
ChEBI: CHEBI:28063
HSDB: 134
ChemIDplus: 068411847
ChemSpider: 19158537
MMDB: 54998.5
EINECS: 202-422-2
CCRIS: 905
NMRShiftDB: 10008608
DTP/NCI: 60920
NIST: 2487910496
EPA DSSTox: 33834
UM-BBD: c0248
KEGG Compound ID: C07212
ChemDB: 3969468
NCGC: NCGC00091662-02
NIST Chemistry WebBook: 2487910496
MMCD: cq_04248
MDL: MFCD00008519
PDB Compound ID: OXE

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,