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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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Resorcinol
Resorcinol synonyms
Resorzin; 3-Hydroxycyclohexadien-1-one; Resorcin (JAN); Resorcine; benzene-1,3-diol; Fourrine EW; Resorcin; RESORCINOL; Phenol, m-hydroxy-; RCO; Pelagol Grey RS
Molecular Formula: C6 H6 O2
Natural Isotopic Abundance Mass: 110.11064
Mono-Isotopic Molecular Masses:
- C12N14: 110.0367794368
- C13N14: 116.0569084636
- C12N15: 110.0367794368
- C13N15: 116.0569084636
InChI String: InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
canonical and isomeric SMILES: C1=CC(=CC(=C1)O)O
PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
benzene-1,3-diol
PUBCHEM iupac TRADITIONAL NAME
resorcinol
PubChem Compound (CID): 5054
KEGG: Compound ID D00133
CAS Registry IDs: 26982-54-7 6025-45-2 108-46-3
PDB Chemical Component RCO
Miscellaneous Databases and IDs: Sigma-Aldrich R5645_SIAL ChEBI CHEBI:27810 ChemBank SPBio_001379 HSDB 722 ChemIDplus 026982547 Caswell No. 723 ChemSpider 16285695 MMDB 61021.13 EINECS 203-585-2 CCRIS 4052 NMRShiftDB 10006033 EPA Pesticide Chemical Code 071401 CambridgeSoft Corporation 8356 EPA DSSTox 1238 ZINC ZINC00002028 UM-BBD c0265 Beilstein Handbook Reference 4-06-00-05658 ChemDB 3968393 NIST Chemistry WebBook 2086153744
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