cannabidiol (CED0002117)

Record Information
Version1.0
Creation Date2016-06-03 11:11:30 UTC
Update Date2026-05-14 19:02:05 UTC
Accession NumberCHEM043712
Identification
Common Namecannabidiol
ClassSmall Molecule
Description
Cannabidiol is an organic compound with the formula C21H30O2 and an average molecular weight of 314.47 g/mol. It belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. This substance serves several industrial and biological roles, acting as an antioxidant (PMC10513173, PMC8385185), a humectant, a softener and conditioner, and a pharmaceutical agent. The compound is found in or released from 35 recorded sources across various sectors. These include electrical and electronic equipment such as batteries, cell phones, capacitors, printed circuit boards, and wires and cables; household cleaning and consumer products including ash trays, pipe accessories, devices for igniting matches, non-electric simulated smoking devices, and other smoking requisites, among five others; healthcare, pharmaceuticals and veterinary products like medical devices and antiepileptics; textiles, leather and furnishings including carpets, rugs, and synthetic textiles; food, food processing and cookware, including food packaging, the processing of fish, and the preparation of vinegar, wort, wine or sparkling wine, among two others; and indoor air via air, dust and atmospheric transport, plus four additional sectors. Recorded exposure routes include buccal, inhalation, oral, sublingual, topical, and touch. Cannabidiol interacts with 39 recorded protein targets. It acts as a modulator, inhibitor, inverse agonist, partial agonist, positive allosteric modulator, potentiator, or stimulator of Cannabinoid receptor 1 (CNR1), Cannabinoid receptor 2 (CNR2), G-protein coupled receptor 12 (GPR12), Glycine receptor subunit alpha-1 (GLRA1), and 35 other proteins. Regarding health effects, it is used as a treatment for multiple sclerosis and pain (PMC6269679), as well as Dravet syndrome and Lennox-Gastaut syndrome (PMC11910417, PMC9502382). It has therapeutic effects on inflammation (PMC10058143) and joint pain (PMC12684957) and is associated with a decrease in headache (PMC9502382).
Contaminant Type
  • PFAS
  • Phytotoxin
Chemical Structure
Synonyms
ValueSource
CBDKegg
Chemical FormulaC21H30O2
Average Molecular Mass314.469 g/mol
Monoisotopic Mass314.225 g/mol
CAS Registry Number13956-29-1
IUPAC Name2-[(6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
Traditional Namecannabidiol
SMILES[H][C@]1(CCC(C)=CC1([H])C1=C(O)C=C(CCCCC)C=C1O)C(C)=C
InChI IdentifierInChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18?/m0/s1
InChI KeyQHMBSVQNZZTUGM-ZENAZSQFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAromatic monoterpenoids
Alternative Parents
Substituents
  • P-menthane monoterpenoid
  • Monocyclic monoterpenoid
  • Aromatic monoterpenoid
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological Roles
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.013 g/LALOGPS
logP6.1ALOGPS
logP6.33ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)9.13ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity98.53 m³·mol⁻¹ChemAxon
Polarizability38.28 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0149000000-155309739020d97ba618Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0avi-4391000000-8771cccf5f74849d4008Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9350000000-0b62c5e3c08220bf6750Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0109000000-f9b192c4cad32057875fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03fr-0719000000-256dd604578d7f4aedd1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kr-1910000000-52ba0c68689ac28c8452Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2677.0Log mg/kg[1500:4800]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
inflammationhas_therapeutic_effect_onNot AvailablePMC10058143
multiple sclerosisis_treatment_forNot AvailablePMC6269679
painis_treatment_forNot AvailablePMC6269679
headacheassociated_withdecreasePMC9502382
joint painhas_therapeutic_effect_onNot AvailablePMC12684957
Lennox-Gastaut syndromeis_treatment_forNot AvailablePMC11910417 , PMC9502382
Dravet syndromeis_treatment_forNot AvailablePMC11910417 , PMC9502382
Exposure Sources
Source IDSourceSectorReference
7PesticidesAgriculture & land managementNot Available
19Indoor airAir, dust & atmospheric transportNot Available
120Wires and cablesElectrical & Electronic EquipmentNot Available
121Printed circuit boardsElectrical & Electronic EquipmentNot Available
125BatteriesElectrical & Electronic EquipmentNot Available
130SemiconductorsElectrical & Electronic EquipmentNot Available
138LubricantsEnergy, oil & gasNot Available
147Food packagingFood, food processing & cookwareNot Available
174LubricantsIndustrial manufacturing & chemical processingNot Available
234Medical devicesHealthcare, pharmaceuticals & veterinary productsNot Available
371AntiepilepticsHealthcare, pharmaceuticals & veterinary productsNot Available
451Carpets and RugsTextiles, leather & furnishingsNot Available
454Synthetic textilesTextiles, leather & furnishingsNot Available
490Personal care & cosmeticsNot Available
492Cell phonesElectrical & Electronic EquipmentNot Available
493CapacitorsElectrical & Electronic EquipmentNot Available
497FloorsBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
548Preparation Of VinegarFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
550Preparation Of WortFood, food processing & cookwareNot Available
551Processing FishFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
553Treatment Of HopsFood, food processing & cookwareNot Available
554Ash TraysHousehold cleaning & consumer productsNot Available
557Devices For Igniting MatchesHousehold cleaning & consumer productsNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
564Soap DispensersHousehold cleaning & consumer productsNot Available
565Stands For Smoker RequirsitesHousehold cleaning & consumer productsNot Available
566Tobacco PipesHousehold cleaning & consumer productsNot Available
567Tobacco Product CasesHousehold cleaning & consumer productsNot Available
568Tobacco Product Moisture ControlHousehold cleaning & consumer productsNot Available
578Making CigarsIndustrial manufacturing & chemical processingNot Available
597ChemosterilantsAgriculture & land managementNot Available
598Fertiliser DistributorsAgriculture & land managementNot Available
607Rodenticides(1)Agriculture & land managementNot Available
608RodenticidesAgriculture & land managementNot Available
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
651Purses Money Bags WalletsTextiles, leather & furnishingsNot Available
Pathways
1 pathway
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Gamma-aminobutyric acid receptor subunit beta-2 structureClick to view 3D structureGamma-aminobutyric acid receptor subunit beta-2P47870HumansPredicted (SEA)0.155698
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)0.0778492
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)0.233548
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)0.544945
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)0.856341
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)0.934191
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)5.91654
Click to view 3D structureTransient receptor potential cation channel subfamily A member 1Q6RI86Rattus norvegicusPredicted (SEA)0.0778492
Transient receptor potential cation channel subfamily M member 8 structureClick to view 3D structureTransient receptor potential cation channel subfamily M member 8Q7Z2W7HumansPredicted (SEA)0.0778492
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)1.47914
Click to view 3D structureTransient receptor potential cation channel subfamily M member 8Q8R455Rattus norvegicusPredicted (SEA)0.0778492
G-protein coupled receptor 55 structureClick to view 3D structureG-protein coupled receptor 55Q9Y2T6HumansPredicted (SEA)0.778492
Click to view 3D structureHeat sensitive channel TRPV3Q4QYD9Rattus norvegicusPredicted (SEA)0.155698
Click to view 3D structureSigma intracellular receptor 2Q5BJF2HumansPredicted (SEA)4.28171
Click to view 3D structurePyruvate kinase PKMP52480Mus musculusPredicted (SEA)0.233548
Cytochrome P450 2B6 structureClick to view 3D structureCytochrome P450 2B6P20813HumansPredicted (SEA)1.16774
Click to view 3D structureTransient receptor potential cation channel subfamily V member 4Q9ERZ8Rattus norvegicusPredicted (SEA)0.311397
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)19.5402
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)13.7793
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)53.4824
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)9.41976
Click to view 3D structureCannabinoid receptor 1P47746Mus musculusPredicted (SEA)1.16774
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)83.2987
Cytochrome P450 1A1 structureClick to view 3D structureCytochrome P450 1A1P04798HumansPredicted (SEA)3.97031
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)3.34752
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDC00002641
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkCannabidiol
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID26346
Kegg Compound IDC07578
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References