BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules 		Member of WWPDB

Veratrole

Veratrole bmse010219 - Data

Veratrole synonyms

Veratrole; 1,2-dimethoxybenzene

Wikipedia:

Graphical representations:

Veratrole image

View large 3D structure

Molecular Formula: C8 H10 O2

Natural Isotopic Abundance Mass: 138.1638

Mono-Isotopic Molecular Masses:

  • C12N14: 138.0680795652
  • C13N14: 146.0949182676
  • C12N15: 138.0680795652
  • C13N15: 146.0949182676

InChI String: InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3

Canonical and Isomeric SMILES: COC1=CC=CC=C1OC

Beilstein
Veratrole

PubChem Substance (SID):   111678055
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 56
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: 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, https://www.nature.com/articles/sdata201773