Biological Magnetic Resonance Data Bank

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

Pentachlorophenol; PCP


Graphical representations:


View large 3D structure

Molecular Formula: C6HOCl5

Natural Isotopic Abundance Mass: 266.33654

Mono-Isotopic Molecular Masses:

  • C12N14: 263.8470032042
  • C13N14: 269.867132231
  • C12N15: 263.8470032042
  • C13N15: 269.867132231

InChI string: InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H

PubChem Compound (CID): 992
CAS Registry number: 87-86-5
Sigma-Aldrich: P2604_ALDRICH
EPA DSSTox: 48961
Shanghai Institute of Organic Chemistry: 1y4z
NCGC: NCGC00091143-05
MMCD: cq_01582
MDL: MFCD00002162
PDB Compound ID: PCI

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,