Showing Compound Card for 1,4,5,8-Tetrahydronaphthalene (CDB005950)

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Record Information
Version1.0
Created at2020-04-27 17:13:51 UTC
Updated at2021-01-06 19:06:59 UTC
CannabisDB IDCDB005950
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1,4,5,8-Tetrahydronaphthalene
Description1,4,5,8-Tetrahydronaphthalene, also known as isotetralin, belongs to the class of organic compounds known as polycyclic hydrocarbons. These are polycyclic organic compounds made up only of carbon and hydrogen atoms. Isotetralin is possibly neutral. Isotetralin also known as 1,4,5,8-Tetrahydronaphthalene is a hydrocarbon having the chemical formula C10H12. It is a partially hydrogenated derivative of naphthalene. Isotetraline is possibly neutral. It is obtained by the reduction of naphthalene. Isotetralin is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
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MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC10H12
Average Molecular Weight132.21
Monoisotopic Molecular Weight132.0939
IUPAC Name1,4,5,8-tetrahydronaphthalene
Traditional Name1,4,5,8-tetrahydronaphthalene
CAS Registry Number493-04-9
SMILES
C1C=CCC2=C1CC=CC2
InChI Identifier
InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-4H,5-8H2
InChI KeyFSWYUDLVKBSHDX-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
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
logP3.92ALOGPS
logP2.49ChemAxon
logS-2.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity46.92 m³·mol⁻¹ChemAxon
Polarizability15.89 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
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 ID61429
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound68121
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available