Showing Compound Card for 2,6-dichlorobenzene-1,4-diol (CDB006101)

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Record Information
Version1.0
Created at2020-04-27 17:29:39 UTC
Updated at2021-01-06 19:07:03 UTC
CannabisDB IDCDB006101
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2,6-dichlorobenzene-1,4-diol
Description2,6-Dichlorohydroquinone, also known as 2,6-dichloro-1,4-benzenediol, belongs to the class of organic compounds known as 1,4-dihydroxy-2-halobenzenoids. These are aromatic compounds containing a 1,2-dihydroxybenzene moiety, which carries a halogen atom at position 2 of the ring. 2,6-dichlorohydroquinone is a dichlorohydroquinone that is hydroquinone substituted by chloro groups at positions 2 and 6. 2,6-Dichlorohydroquinone is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,6-Dichloro-1,4-benzenediolChEBI
2,6-Dichloro-4-hydroquinoneChEBI
2,6-dichloro-P-HydroquinoneMeSH
2,6-DiCHMeSH
Chemical FormulaC6H4Cl2O2
Average Molecular Weight179.0
Monoisotopic Molecular Weight177.9588
IUPAC Name2,6-dichlorobenzene-1,4-diol
Traditional Name2,6-dichlorohydroquinone
CAS Registry Number20103-10-0
SMILES
OC1=CC(Cl)=C(O)C(Cl)=C1
InChI Identifier
InChI=1S/C6H4Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H
InChI KeyQQAHQUBHRBQWBL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,4-dihydroxy-2-halobenzenoids. These are aromatic compounds containing a 1,-2-dihydroxybenzene moiety, which carries an halogen atom at the ring 2-position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub Class1,4-dihydroxy-2-halobenzenoids
Direct Parent1,4-dihydroxy-2-halobenzenoids
Alternative Parents
Substituents
  • 1,4-dihydroxy-2-halobenzenoid
  • Chlorohydroquinone
  • 1,3-dichlorobenzene
  • 3-halophenol
  • 2-halophenol
  • Hydroquinone
  • 3-chlorophenol
  • 2-chlorophenol
  • Chlorobenzene
  • Halobenzene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl chloride
  • Organohalogen compound
  • Organochloride
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.65ALOGPS
logP2.57ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)6.98ChemAxon
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.63 m³·mol⁻¹ChemAxon
Polarizability15.06 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2,6-dichlorobenzene-1,4-diol, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2,6-dichlorobenzene-1,4-diol, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2,6-dichlorobenzene-1,4-diol, 2 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-324bdbaf161b25de70792019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-ef18c25dc0c25d5097c42019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dr-9700000000-ec0412831705b3bd4ff92019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-f2cfe270b36c74162dac2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-81d0bc07236f17e9bbf42019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0900000000-b0dfabf409a6f0adb1af2019-02-23View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00007487
Chemspider IDNot Available
KEGG Compound IDC07097
BioCyc ID26-DICHLORO-P-HYDROQUINONE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound88366
PDB IDNot Available
ChEBI ID27633
References
General ReferencesNot Available