Xylazine (CHEM017562)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:27:53 UTC
Update Date2016-11-09 01:15:37 UTC
Accession NumberCHEM017562
Identification
Common NameXylazine
ClassSmall Molecule
DescriptionA methyl benzene that is 1,3-dimethylbenzene which is substituted by a 5,6-dihydro-4H-1,3-thiazin-2-ylnitrilo group at position 2. It is an alpha2 adrenergic receptor agonist and frequently used in veterinary medicine as an emetic and sedative with analgesic and muscle relaxant properties.
Contaminant Sources
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-(2,6-Dimethylanilino)-5,6-dihydro-4H-1,3-thiazineChEBI
2-(2,6-Dimethylphenylamino)-4H-5,6-dihydro-1,3-thiazineChEBI
5,6-Dihydro-2-(2,6-xylidino)-4H-1,3-thiazineChEBI
BAY 1470ChEBI
ChanazineChEBI
N-(5,6-Dihydro-4H-1,3-thiazinyl)-2,6-xylidineChEBI
RompunChEBI
WH 7286ChEBI
XilazinaChEBI
XilazineChEBI
XylazinumChEBI
BAY va 1470MeSH
BAY-va 1470MeSH
BAYVa 1470MeSH
XylaxineMeSH
XylazinMeSH
XylazineMeSH
Xylazine hydrochlorideMeSH
Xylazine monohydrochlorideMeSH
Xylazine phosphate (1:1)MeSH
Chemical FormulaC12H16N2S
Average Molecular Mass220.330 g/mol
Monoisotopic Mass220.103 g/mol
CAS Registry Number7361-61-7
IUPAC NameN-(2,6-dimethylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
Traditional Namexylazine
SMILESCC1=CC=CC(C)=C1NC1=NCCCS1
InChI IdentifierInChI=1S/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14)
InChI KeyBPICBUSOMSTKRF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as m-xylenes. These are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassXylenes
Direct Parentm-Xylenes
Alternative Parents
Substituents
  • M-xylene
  • Aniline or substituted anilines
  • Meta-thiazine
  • Isothiourea
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.26 g/LALOGPS
logP3.23ALOGPS
logP3.63ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)6.94ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area24.39 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity68.82 m³·mol⁻¹ChemAxon
Polarizability24.76 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-2920000000-828d7051a7615e6674a1Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-0229-3920000000-b822873abe0cc77b6500Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0229-3920000000-b822873abe0cc77b6500Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-5190000000-4a2426f255239ce7000fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-2890000000-e9d742e119aa7bebbf65Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-874da3019fe4c2a17d31Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0159-1940000000-9ca9274ae36bfc2ed740Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03ka-2900000000-ab30d3e7c0d334cfbb33Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0c0c-9700000000-d509da0c01ee84ed9b7fSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB11477
HMDB IDHMDB0259938
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkXylazine
Chemspider ID5505
ChEBI ID92386
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=27049320
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=31652007
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=31778611
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=31863505
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=31890977
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=31945776
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=31952632
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=31965616
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=31985287
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=31992523
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=32016857
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=32048309
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=32059754
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=32119148
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=32166760
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=32278647
17. https://www.ncbi.nlm.nih.gov/pubmed/?term=32299311