bmse000385 Pyrocatechol at BMRB

Pyrocatechol

1,2-Benzenediol; pyrocatechin; o-Benzenediol; 1,2-Dihydroxybenzene; 1,2-benzenediol; Catechol; Pyrocatechin; Pyrocatechol; o-Hydroquinone; Oxyphenic acid; Dihydroxybenzene

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

Pyrocatechol

InCHi String:
InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H

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

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
benzene-1,2-diol

PUBCHEM iupac TRADITIONAL NAME
pyrocatechol

PubChem Substance (SID):   85165179   841730   38423771
PubChem Compound (CID):   289
KEGG: Compound ID   C01785
CAS Registry IDs:   12385-08-9   120-80-9
PDB Chemical Component   CAQ
Miscellaneous Databases and IDs:   Sigma-Aldrich C9510_SIAL   ChEBI CHEBI:18135   EPA DSSTox 257   BioCyc CATECHOL   ZINC ZINC00330145   ChemIDplus 012385089   UM-BBD c0097   ChemSpider 11316606   BIND 1521   MMDB 46692.25   NMRShiftDB 10015977

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.