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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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Phenol
Phenol synonyms
Phenic acid; Phenyl hydrate; Phenol, liquefied; Carbolic acid; Acide carbolique [French]; Carbolsaure [German]; Campho-Phenique Liquid; Campho-Phenique Gel; Phenole [German]; PHENOL; Phenol, molten [UN2312] [Poison]
Graphical representations:
View large 3D structure
Molecular Formula: C6H6O
Natural Isotopic Abundance Mass: 94.1112400000
Mono-Isotopic Molecular Masses:
- C12N14: 94.0418648147
- C13N14: 100.061993841
- C12N15: 94.0418648147
- C13N15: 100.061993841
InChI string: InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
IUPAC: phenol
PubChem Compound (CID): 996KEGG Compound ID: C00146
ChemIDplus: 000108952
CAS Registry number: 50356-25-7 8002-07-1 108-95-2 14534-23-7 139-02-6
EINECS: 203-632-7
Caswell No.: 649
CCRIS: 504
EPA Pesticide Chemical Code: 064001
HSDB: 113
FEMA No.: 3223
PDB Compound ID: IPH
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, https://www.nature.com/articles/sdata201773)