(+)-Ketamine (CED0000723)

Record Information
Version1.0
Creation Date2016-05-22 06:39:53 UTC
Update Date2026-04-15 16:32:48 UTC
Accession NumberCHEM019969
Identification
Common Name(+)-Ketamine
ClassSmall Molecule
Description
(+)-Ketamine is an organic compound with the chemical formula C13H16ClNO and an average molecular weight of 237.72 g/mol. (+)-Ketamine belongs to the halobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. This substance has been identified in or released from 19 recorded sources across multiple sectors. Within the healthcare, pharmaceuticals & veterinary products sector, it is associated with medical devices. In the energy, oil & gas sector, it is found in lubricants. It is also recorded in the food, food processing & cookware sector via food packaging, and in household cleaning & consumer products, specifically other smoking requisites and non electric simulated smoking devices. Furthermore, it is present in textiles, leather & furnishings, including carpets, rugs, and synthetic textiles. The compound is also released from electrical & electronic equipment, including batteries, capacitors, printed circuit boards, wires and cables, cell phones, and four additional sources. It is present in three other sectors. Recorded routes of exposure for (+)-Ketamine include touch, oral, and inhalation.
Contaminant Type
  • PFAS
Chemical Structure
Synonyms
ValueSource
(+)-KetamineChEBI
(2R)-2-(O-Chlorophenyl)-2-(methylamino)cyclohexanoneChEBI
(R)-(+)-KetamineChEBI
Chemical FormulaC13H16ClNO
Average Molecular Mass237.725 g/mol
Monoisotopic Mass237.092 g/mol
CAS Registry Number33643-49-1
IUPAC Name(2R)-2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one
Traditional Name(-)-ketamine
SMILESCN[C@]1(CCCCC1=O)C1=CC=CC=C1Cl
InChI IdentifierInChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/t13-/m1/s1
InChI KeyYQEZLKZALYSWHR-CYBMUJFWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentChlorobenzenes
Alternative Parents
Substituents
  • Chlorobenzene
  • Aralkylamine
  • Aryl chloride
  • Aryl halide
  • Ketone
  • Cyclic ketone
  • Secondary aliphatic amine
  • Secondary amine
  • Amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen 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 RolesNot Available
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 Solubility0.046 g/LALOGPS
logP2.69ALOGPS
logP3.35ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)18.78ChemAxon
pKa (Strongest Basic)7.45ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity65.55 m³·mol⁻¹ChemAxon
Polarizability24.98 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0190000000-d3addd1c61dae1965d68Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-2490000000-4b32229520af03c01035Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0uy0-3900000000-f31baf727a934e3e0c6fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0090000000-3166c540bb2a7f57489eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0390000000-f6a156602d423ed34dc1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0229-8920000000-d5d51aef2ac12188e9e8Not 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
232.0Log mg/kg[130:410]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
7PesticidesAgriculture & land managementNot 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
451Carpets and RugsTextiles, leather & furnishingsNot Available
454Synthetic textilesTextiles, leather & furnishingsNot Available
490Personal care & cosmeticsNot Available
492Cell phonesElectrical & Electronic EquipmentNot Available
493CapacitorsElectrical & Electronic EquipmentNot Available
500Stairs And RampsBuilding & ConstructionNot Available
505AmplifiersElectrical & Electronic EquipmentNot Available
516Electric Hearing AidsElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
584BuoysMarine, shipping & aquacultureNot Available
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
651Purses Money Bags WalletsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureCholinesteraseP81908Equus caballusPredicted (SEA)54.3388
Click to view 3D structureAcetylcholinesteraseO42275Electrophorus electricusPredicted (SEA)56.9078
Click to view 3D structureAcetylcholine receptor subunit alphaP02710Torpedo californicaPredicted (SEA)0.0778492
Voltage-dependent L-type calcium channel subunit alpha-1C structureClick to view 3D structureVoltage-dependent L-type calcium channel subunit alpha-1CQ13936HumansPredicted (SEA)10.3539
Click to view 3D structureAlpha-1A adrenergic receptorP43140Rattus norvegicusPredicted (SEA)434.866
Click to view 3D structure1-deoxy-D-xylulose-5-phosphate synthase, chloroplasticQ38854Arabidopsis thalianaPredicted (SEA)9.6533
Coproporphyrinogen III oxidase structureClick to view 3D structureCoproporphyrinogen III oxidaseP32397Bacillus subtilis (strain 168)Predicted (SEA)24.0554
Click to view 3D structureAlpha-1B adrenergic receptorP35368HumansPredicted (SEA)1041.0
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)1448.62
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)2604.99
Alpha-2C adrenergic receptor structureClick to view 3D structureAlpha-2C adrenergic receptorP18825HumansPredicted (SEA)1282.41
Click to view 3D structureAlpha-1D adrenergic receptorP23944Rattus norvegicusPredicted (SEA)432.452
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)2074.99
Click to view 3D structureSodium-dependent serotonin transporterP31652Rattus norvegicusPredicted (SEA)1121.96
Alpha-1A adrenergic receptor structureClick to view 3D structureAlpha-1A adrenergic receptorP35348HumansPredicted (SEA)1761.11
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)5716.7
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)4533.94
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)3733.73
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)5240.03
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)2789.26
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)5677.47
Alpha-2B adrenergic receptor structureClick to view 3D structureAlpha-2B adrenergic receptorP18089HumansPredicted (SEA)1778.62
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)2929.93
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)5945.58
D(1A) dopamine receptor structureClick to view 3D structureD(1A) dopamine receptorP21728HumansPredicted (SEA)2259.26
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkArketamine
Chemspider IDNot Available
ChEBI ID580604
PubChem Compound ID644025
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References