Showing Compound Card for 8-Acetoxy-pyrazolobenzo-as triazine (CDB006062)

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Record Information
Version1.0
Created at2020-04-27 17:25:34 UTC
Updated at2021-01-06 19:07:02 UTC
CannabisDB IDCDB006062
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name8-Acetoxy-pyrazolobenzo-as triazine
Description8-Acetoxy-pyrazolobenzo-as triazine or 1-{2,3,7,8-tetraazatricyclo[7.4.0.0trideca-1(9),3,5,7,10,12-hexaen-12-yl}ethan-1-one is an extremely weak basic (essentially neutral) compound (based on its pKa). 8-Acetoxy-pyrazolobenzo-as triazine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC11H8N4O
Average Molecular Weight212.21
Monoisotopic Molecular Weight212.0698
IUPAC Name1-{2,3,7,8-tetraazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,10,12-hexaen-12-yl}ethan-1-one
Traditional Name1-{2,3,7,8-tetraazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,10,12-hexaen-12-yl}ethanone
CAS Registry NumberNot Available
SMILES
CC(=O)C1=CC2=C(C=C1)N=NC1=CC=NN21
InChI Identifier
InChI=1S/C11H8N4O/c1-7(16)8-2-3-9-10(6-8)15-11(14-13-9)4-5-12-15/h2-6H,1H3
InChI KeyUBTMIEYTPMLTBY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAcetophenones
Direct ParentAcetophenones
Alternative Parents
Substituents
  • Acetophenone
  • Aryl alkyl ketone
  • Aryl ketone
  • 1,2,4-triazine
  • Triazine
  • Heteroaromatic compound
  • Pyrazole
  • Azole
  • Ketone
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP0.98ALOGPS
logP0.64ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)15.84ChemAxon
pKa (Strongest Basic)0.55ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area60.15 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity70 m³·mol⁻¹ChemAxon
Polarizability21.01 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
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 IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available