Dexmedetomidine (CED0001756)

Record Information

Version

1.0

Creation Date

2016-05-25 18:21:44 UTC

Update Date

2026-08-19 00:23:58 UTC

Accession Number

CHEM022150

Identification

Common Name

Dexmedetomidine

Class

Small Molecule

Description

Dexmedetomidine is an organic compound with the formula C13H16N2 and an average molecular weight of 200.28 g/mol. Dexmedetomidine belongs to the xylenes, a subclass of benzene and substituted derivatives within the organic compounds. In terms of biological activity, it acts as an agonist of the Alpha-2A adrenergic receptor (ADRA2A). The compound is found in or released from three recorded sources, including household cleaning and consumer products such as other smoking requisites and non electric simulated smoking devices, as well as healthcare, pharmaceuticals and veterinary products used as hypnotics and sedatives. Recorded routes of exposure for this substance include intravenous and sublingual administration.

Contaminant Type

Human Neurotoxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₃H₁₆N₂

Average Molecular Mass

200.280 g/mol

Monoisotopic Mass

200.131 g/mol

CAS Registry Number

113775-47-6

IUPAC Name

4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole

Traditional Name

dexmedetomidine hcl

SMILES

C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1

InChI Identifier

InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1

InChI Key

CUHVIMMYOGQXCV-NSHDSACASA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.17 g/L	ALOGPS
logP	3.28	ALOGPS
logP	3.39	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	14.09	ChemAxon
pKa (Strongest Basic)	6.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	28.68 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	62.98 m³·mol⁻¹	ChemAxon
Polarizability	23.32 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-001r-3900000000-1af3ca78fb22ea06ac9d	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0290000000-a37775586d59da8a5c1d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0uk9-1950000000-1f473c29f9a4392cf069	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-1900000000-05caba97ecbe584d9c19	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-b4978ed90cadc637e3fb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-1900000000-b7da7a8cb234743e8c21	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0awc-4900000000-2ac7ce450e11fc5753d7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-1290000000-7ce023520ec9d746eea7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-7910000000-4ae55943a38333ee5287	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0gdl-9800000000-cd3153463e2e91d489be	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-1900000000-03c59d592e0c63c3b129	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05r0-4900000000-63211e5f1011b3b9b21b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0690-4900000000-aa17f9adf1fe8fc096d3	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
224.0	Log mg/kg	[130:400]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
376	Hypnotics and sedatives	Healthcare, pharmaceuticals & veterinary products	Not Available
559	Non Electric Simulated Smoking Devices	Household cleaning & consumer products	Not Available
560	Other Smoking Requisites	Household cleaning & consumer products	Not Available

Pathways

1 pathway

Dexmedetomidine Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Alpha-2A adrenergic receptor	P22909	Rattus norvegicus	Predicted (SEA)	14.3243
Click to view 3D structure	Alpha-1A adrenergic receptor	P18130	Bos taurus	Predicted (SEA)	18.8395
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	71.4656
Click to view 3D structure	5-hydroxytryptamine receptor 7	P34969	Humans	Predicted (SEA)	146.201
Click to view 3D structure	Alpha-1D adrenergic receptor	P25100	Humans	Predicted (SEA)	63.6807
Click to view 3D structure	Alpha-1B adrenergic receptor	G3HDX1	Cricetulus griseus	Predicted (SEA)	0.389246
Click to view 3D structure	Histamine H3 receptor	Q9Y5N1	Humans	Predicted (SEA)	380.761
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	2239.57
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	2315.62
Click to view 3D structure	Histamine H4 receptor	Q9H3N8	Humans	Predicted (SEA)	334.674
Click to view 3D structure	Alpha-2B adrenergic receptor	P19328	Rattus norvegicus	Predicted (SEA)	27.3251
Click to view 3D structure	Alpha-1A adrenergic receptor	P43140	Rattus norvegicus	Predicted (SEA)	562.928
Click to view 3D structure	Alpha-1D adrenergic receptor	P23944	Rattus norvegicus	Predicted (SEA)	250.13
Click to view 3D structure	Alpha-1B adrenergic receptor	P18841	Mesocricetus auratus	Predicted (SEA)	34.4872
Click to view 3D structure	Alpha-1A adrenergic receptor	O02824	Oryctolagus cuniculus	Predicted (SEA)	66.2497
Click to view 3D structure	Histamine H2 receptor	P25021	Humans	Predicted (SEA)	760.276
Click to view 3D structure	Histamine H1 receptor	P35367	Humans	Predicted (SEA)	1685.28
Click to view 3D structure	Histidinol dehydrogenase	P06988	Escherichia coli (strain K12)	Predicted (SEA)	20.0851
Click to view 3D structure	Histamine H3 receptor	Q9JI35	Cavia porcellus	Predicted (SEA)	258.07
Click to view 3D structure	Histidine decarboxylase	P16453	Rattus norvegicus	Predicted (SEA)	23.2769
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	5.99439
Click to view 3D structure	Alpha-1B adrenergic receptor	P35368	Humans	Predicted (SEA)	5.83869
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	3.73676
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	4.20386
Click to view 3D structure	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	11.7552