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

PubChem Compound (CID): 7809
CAS Registry number: 106-42-3
MMCD: cq_03902
MDL number: MFCD00008556
EC Number: 203-396-5
CAS Registry number: 106-42-3
Sigma-Aldrich: 95682_FLUKA
EPA DSSTox: 33944
ChEBI: CHEBI:27417
ZINC: ZINC00968254
ChemSpider: 13887845
KEGG Compound ID: C06756
NMRShiftDB: 10008610
NIST Chemistry WebBook: 2368256819

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,