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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-11-21 17:42:50 UTC
Update Date2022-03-07 03:18:14 UTC
HMDB IDHMDB0240242
Secondary Accession NumbersNone
Metabolite Identification
Common NameClocinizine
DescriptionClocinizine belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. In humans, clocinizine is involved in the clocinizine h1-antihistamine action pathway. Clocinizine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Clocinizine.
Structure
Data?1563892735
Synonyms
ValueSource
ChlorcinnarizineHMDB
ChlorocinnarizineHMDB
ClocinizineHMDB
Chemical FormulaC26H27ClN2
Average Molecular Weight402.97
Monoisotopic Molecular Weight402.1862766
IUPAC Name1-[(4-chlorophenyl)(phenyl)methyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
Traditional Nameclocinizine
CAS Registry Number298-55-5
SMILES
ClC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C26H27ClN2/c27-25-15-13-24(14-16-25)26(23-11-5-2-6-12-23)29-20-18-28(19-21-29)17-7-10-22-8-3-1-4-9-22/h1-16,26H,17-21H2/b10-7+
InChI KeyZSQANMZWGKYDER-JXMROGBWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Styrene
  • Chlorobenzene
  • Halobenzene
  • Aralkylamine
  • N-alkylpiperazine
  • Aryl chloride
  • Aryl halide
  • 1,4-diazinane
  • Piperazine
  • Tertiary amine
  • Tertiary aliphatic amine
  • Azacycle
  • Organoheterocyclic compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Amine
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Process

Naturally occurring process:

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP6.13ALOGPS
logP6.48ChemAxon
logS-5.9ALOGPS
pKa (Strongest Basic)7.39ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area6.48 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity124.67 m³·mol⁻¹ChemAxon
Polarizability46.12 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+201.23831661259
AllCCS[M-H]-193.61631661259
DeepCCS[M+H]+191.93730932474
DeepCCS[M-H]-189.57930932474
DeepCCS[M-2H]-223.3530932474
DeepCCS[M+Na]+198.57830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ClocinizineClC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=CC=C14261.4Standard polar33892256
ClocinizineClC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=CC=C13321.8Standard non polar33892256
ClocinizineClC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=CC=C13286.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Clocinizine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clocinizine 10V, Positive-QTOFsplash10-0udi-0110900000-4fc8b4d1b1f54e24123e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clocinizine 20V, Positive-QTOFsplash10-0uxr-2693400000-f90505e34e28628bdda72019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clocinizine 40V, Positive-QTOFsplash10-0gb9-3961000000-eb154e5308a00ff1af082019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clocinizine 10V, Negative-QTOFsplash10-0udi-0000900000-a5885b019d594edd45ef2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clocinizine 20V, Negative-QTOFsplash10-0udr-0051900000-61150ea109eaa3bc6c9c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clocinizine 40V, Negative-QTOFsplash10-05vy-4791000000-e5e35dec9e8a936fcf122019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clocinizine 10V, Positive-QTOFsplash10-0udi-0090200000-12fdb6636bd0928ecad22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clocinizine 20V, Positive-QTOFsplash10-0udi-0090000000-35c9b971bf421f75d3912021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clocinizine 40V, Positive-QTOFsplash10-0udi-0190000000-a9f1933db5febf38cee92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clocinizine 10V, Negative-QTOFsplash10-0udi-0000900000-c772204b4df235aae7ec2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clocinizine 20V, Negative-QTOFsplash10-0udi-2212900000-f2e84ecddb55ed43a3dc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clocinizine 40V, Negative-QTOFsplash10-0w29-6590000000-9183173cb343519e112c2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4525064
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkClocinizine
METLIN IDNot Available
PubChem Compound5375618
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Montgomery LC, Deuster PA: Effects of antihistamine medications on exercise performance. Implications for sportspeople. Sports Med. 1993 Mar;15(3):179-95. [PubMed:7680815 ]