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: C12H10

Natural Isotopic Abundance Mass: 154.2078

Mono-Isotopic Molecular Masses:

  • C12N14: 154.078250321
  • C13N14: 166.1185083746
  • C12N15: 154.078250321
  • C13N15: 166.1185083746

InChI string: InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H

PubChem Compound (CID): 7095
CAS Registry number: 92-52-4 72931-46-5 56481-93-7
Sigma-Aldrich: W312908_ALDRICH
ChEBI: CHEBI:17097
HSDB: 530
ChemIDplus: 000092524
Caswell No.: 087
ChemSpider: 11574689
MMDB: 44947.20
EINECS: 202-163-5
CCRIS: 935
NMRShiftDB: 10006018
EPA Pesticide Chemical Code: 017002
EPA DSSTox: 33251
UM-BBD: c0371
KEGG Compound ID: C06588
NCGC: NCGC00091836-01
ChemDB: 5573822
NIST Chemistry WebBook: 3086665995
MMCD: cq_03766
MDL: MFCD00003054
PDB Compound ID: BNL

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,