Record Information
Version1.0
Creation date2010-04-08 22:08:47 UTC
Update date2018-05-28 23:25:22 UTC
Primary IDFDB009770
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMastic gum
DescriptionHaloperidol, also known as haldol, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Haloperidol is a very strong basic compound (based on its pKa). Haloperidol exists in all living organisms, ranging from bacteria to humans. Haloperidol is a potentially toxic compound.
CAS Number61789-92-2
Structure
Thumb
Synonyms
SynonymSource
1-(3-p-Fluorobenzoylpropyl)-4-p-chlorophenyl-4-hydroxypiperidineChEBI
4'-Fluoro-4-(4-(p-chlorophenyl)-4-hydroxypiperidinyl)butyrophenoneChEBI
4'-Fluoro-4-(4-hydroxy-4-(4'-chlorophenyl)piperidino)butyrophenoneChEBI
4-(4-(Para-chlorophenyl)-4-hydroxypiperidino)-4'-fluorobutyrophenoneChEBI
4-[4-(4-Chlorophenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)-butan-1-oneChEBI
gamma-(4-(p-Chlorophenyl)-4-hydroxpiperidino)-p-fluorbutyrophenoneChEBI
HaldolChEBI
HaloperidolumChEBI
g-(4-(p-Chlorophenyl)-4-hydroxpiperidino)-p-fluorbutyrophenoneGenerator
Γ-(4-(p-chlorophenyl)-4-hydroxpiperidino)-p-fluorbutyrophenoneGenerator
Predicted Properties
PropertyValueSource
Water Solubility0.0045 g/LALOGPS
logP3.7ALOGPS
logP3.66ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)13.96ChemAxon
pKa (Strongest Basic)8.05ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area40.54 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity102.59 m³·mol⁻¹ChemAxon
Polarizability39.15 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC21H23ClFNO2
IUPAC name4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
InChI IdentifierInChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
InChI KeyLNEPOXFFQSENCJ-UHFFFAOYSA-N
Isomeric SMILESOC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
Average Molecular Weight375.864
Monoisotopic Molecular Weight375.140134897
Classification
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Phenylpiperidine
  • Butyrophenone
  • Phenylbutylamine
  • Benzoyl
  • Aryl alkyl ketone
  • Aralkylamine
  • Chlorobenzene
  • Fluorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl fluoride
  • Aryl halide
  • Monocyclic benzene moiety
  • Gamma-aminoketone
  • Benzenoid
  • Piperidine
  • Tertiary alcohol
  • Tertiary amine
  • Tertiary aliphatic amine
  • Azacycle
  • Organoheterocyclic compound
  • Organofluoride
  • Organochloride
  • Organohalogen compound
  • Amine
  • Organic nitrogen compound
  • Alcohol
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0079-3290000000-cc6a990404ba7b9452a8Spectrum
Predicted GC-MSMastic gum, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-3941000000-d115a40817bca84c859aSpectrum
Predicted GC-MSMastic gum, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-5941100000-c3840be760880e2d998aSpectrum
Predicted GC-MSMastic gum, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-004i-0009000000-cdfdd91dd85d2c1cbd3dSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-00or-0409000000-d542c35143556b83b87aSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-014i-0900000000-3985dded029c89448ebeSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-01b9-0900000000-720c0a4f1130b4237f32Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-00di-0900000000-772a799ebb3b949cef0cSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-004i-0009000000-21c8918254235e561129Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-014i-0904000000-8c97cb39f9680dd91378Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-01b9-0900000000-571a03ebb5faa3e5cd63Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-00di-0900000000-62e233fd691121c78e96Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-00di-0900000000-91bf80d34ef94ed709f0Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-00di-0900000000-46ef29917220709863a4Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-00di-3900000000-26f391756d439f7dbfc8Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-00b9-9600000000-404fc399b40cfb560a99Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-00b9-9100000000-8779758823471091566aSpectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-004i-1619000000-27aa28ad7f91429f5ae7Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-004i-0609000000-f7c623630d33dbd89e2bSpectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-01b9-3911000000-78d5b34044714e81aec3Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-014i-0904000000-de8db1cf24411de5c68bSpectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-00or-0409000000-36213f9899b1353ed71aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-0009000000-abe4b4cad1298a753614Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-0679000000-5910dd3a7977bc423000Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00l6-4961000000-075c4f60c9298ff5cd1eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0009000000-c5a2526394d0eaf36160Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1329000000-8e1f1a55517bf6e11ca4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dj-3920000000-2f2c54905c928d8238fbSpectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID2125
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference