Biological Magnetic Resonance Data Bank

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

Graphical representations:


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Molecular Formula: C15H12O2Br4

Natural Isotopic Abundance Mass: 543.87058

Mono-Isotopic Molecular Masses:

  • C12N14: 539.7570800294
  • C13N14: 554.8074025964
  • C12N15: 539.7570800294
  • C13N15: 554.8074025964

InChI string: InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3

PubChem Compound (CID): 6618
CAS Registry number: 79-94-7
Sigma-Aldrich: 330396_ALDRICH
EPA DSSTox: 34026
ChEBI: CHEBI:33217
ZINC: ZINC01689786
ChemSpider: 13867590
NMRShiftDB: 20044814
KEGG Compound ID: C13620
NIST Chemistry WebBook: 1251713969
MMCD: cq_09614
MDL: MFCD00013962

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,