BMRB

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:

tetrabromobisphenol A image

Molecular Formula: C15 H12 O2 Br4

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

canonical and isomeric SMILES: CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br

PUBCHEM iupac NAME
2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME
2,6-dibromo-4-[1-(3,5-dibromo-4-hydroxy-phenyl)-1-methyl-ethyl]phenol

PUBCHEM iupac CAS NAME
2,6-dibromo-4-[1-(3,5-dibromo-4-hydroxyphenyl)-1-methylethyl]phenol

PUBCHEM iupac SYSTEMATIC NAME
2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxy-phenyl)propan-2-yl]phenol

PubChem Substance (SID):   85165347   586238   1919958
PubChem Compound (CID):   6618
KEGG: Compound ID   C13620
CAS Registry IDs:   79-94-7
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 330396_ALDRICH   EPA DSSTox 34026   ChEBI CHEBI:33217   ZINC ZINC01689786   ChemSpider 13867590   NMRShiftDB 20044814   NIST Chemistry WebBook 1251713969   MMCD cq_09614   MDL MFCD00013962

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.