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/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3

PubChem Compound (CID): 7929
CAS Registry number: 108-38-3 68908-87-2
Sigma-Aldrich: 185566_ALDRICH
ChEBI: CHEBI:28488
ChemIDplus: 068908872
ChemSpider: 10820484
EINECS: 272-684-0
Comparative Toxicogenomics Database: C031285
DTP/NCI: 61769
EPA DSSTox: 43550
UM-BBD: c0240
KEGG Compound ID: C07208
ChemDB: 6529573
NCGC: NCGC00091711-01
NIST Chemistry WebBook: 1702293136
MMCD: cq_04244
MDL: MFCD00008536

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,