Showing Compound Card for 3,6-Dichloro-1,2-benzenediol (CDB006104)

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Record Information
Version1.0
Created at2020-04-27 17:29:57 UTC
Updated at2021-01-06 19:07:03 UTC
CannabisDB IDCDB006104
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name3,6-Dichloro-1,2-benzenediol
Description3,6-Dichlorocatechol also known as 3,6-Dichloro-1,2-benzenediol, belongs to the class of organic compounds known as 3-chlorocatechols. These are chlorocatechols with the chlorine atom attached at position C3 of the benzene ring. 3,6-Dichlorocatechol is an extremely weak basic (essentially neutral) compound (based on its pKa). 3,6-Dichlorocatechol may be a unique E. coli metabolite. 3,6-Dichlorocatechol is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,6-Dichloro-1,2-benzenediolChEBI
3,6-DichloropyrocatecholChEBI
Chemical FormulaC6H4Cl2O2
Average Molecular Weight179.0
Monoisotopic Molecular Weight177.9588
IUPAC Name3,6-dichlorobenzene-1,2-diol
Traditional Name3,6-dichlorocatechol
CAS Registry Number3938-16-7
SMILES
OC1=C(Cl)C=CC(Cl)=C1O
InChI Identifier
InChI=1S/C6H4Cl2O2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,9-10H
InChI KeyOLCABUKQCUOXNU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3-chlorocatechols. These are chlorocatechols with the chlorine atom attached at position C3 of the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct Parent3-chlorocatechols
Alternative Parents
Substituents
  • 3-chlorocatechol
  • 1,4-dichlorobenzene
  • 3-halophenol
  • 2-chlorophenol
  • 3-chlorophenol
  • 2-halophenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organochloride
  • Organohalogen 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
logP2.7ALOGPS
logP2.57ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)7.22ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.63 m³·mol⁻¹ChemAxon
Polarizability15.04 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-MS3,6-Dichloro-1,2-benzenediol, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3,6-Dichloro-1,2-benzenediol, 2 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-64654adf23881c48de272015-05-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-ab2d8c45e80609df9ed72015-05-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02bf-1900000000-ac0ddf00c6c9a8b4cf2c2015-05-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-8ad19c3be83290e7d21d2015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-d9fb9b11d261d3ea5e692015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-1900000000-d7debe3fbb08f3283b652015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-1d303f12aafff34b7c842021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-1900000000-b4f6a81f455ff4d65d452021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03e9-9500000000-4ac1e98cb301e885c15a2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-0aae30f1abe5bd058ad92021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-21View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0304104
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030391
KNApSAcK IDNot Available
Chemspider ID30414
KEGG Compound IDC07094
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound32819
PDB IDNot Available
ChEBI ID28318
References
General ReferencesNot Available