ContaminantDB: Cyclizine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 18:25:46 UTC

Update Date

2016-11-09 01:17:27 UTC

Accession Number

CHEM022255

Identification

Common Name

Cyclizine

Class

Small Molecule

Description

An N-alkylpiperazine in which one nitrogen of the piperazine ring is substituted by a methyl group, while the other is substituted by a diphenylmethyl group.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
(+-)-1-Diphenylmethyl-4-methylpiperazine	ChEBI
(N-Benzhydryl)(n'-methyl)diethylenediamine	ChEBI
1-(Diphenylmethyl)-4-methylpiperazine	ChEBI
1-Benzhydryl-4-methylpiperazin	ChEBI
Ciclizina	ChEBI
Cyclizinum	ChEBI
N-Benzhydryl-n'-methylpiperazine	ChEBI
N-Methyl-n'-benzhydrylpiperazine	ChEBI
Cyclizine chloride	HMDB
Cyclizine hydrochloride	HMDB
HCL, Cyclizine	HMDB
Marezine	HMDB
Cyclizine HCL	HMDB
Hydrochloride, cyclizine	HMDB

Chemical Formula

C₁₈H₂₂N₂

Average Molecular Mass

266.381 g/mol

Monoisotopic Mass

266.178 g/mol

CAS Registry Number

82-92-8

IUPAC Name

1-(diphenylmethyl)-4-methylpiperazine

Traditional Name

cyclizine

SMILES

CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3

InChI Key

UVKZSORBKUEBAZ-UHFFFAOYSA-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Aralkylamine
N-alkylpiperazine
N-methylpiperazine
1,4-diazinane
Piperazine
Tertiary amine
Tertiary aliphatic amine
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

N-alkylpiperazine (CHEBI:3994 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	0.075 g/L	ALOGPS
logP	3.55	ALOGPS
logP	3.55	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	8.51	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	6.48 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	84.93 m³·mol⁻¹	ChemAxon
Polarizability	31.53 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	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	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0aos-9620000000-ed8810ea85a4b69f8507	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0aos-9620000000-ed8810ea85a4b69f8507	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-014r-6920000000-1ddcd42966325717db73	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0gb9-0900000000-d6c91a9722832a6aa738	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-014i-0900000000-4b42cb223e1f1f2e4e90	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-014i-2900000000-543bd0eeb1ff13d335d4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0gb9-0900000000-bec36f8829bd4780e1cb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0gb9-0900000000-009d1551a59545ae449f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0uxr-0900000000-361d751c7870eb29ba4e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-240a440d2dd63341247d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 80V, Positive	splash10-0gb9-0900000000-4afdf8368a89122da2f0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0gb9-0900000000-a86e695095f2ce184b7c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0gb9-0900000000-bd83a5179314abf6afc5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-014i-0900000000-07a74edb751eeb230f23	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0900000000-0323096b4a21e2a8db23	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-014i-0900000000-4866511b3bef8af755b2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-014i-0900000000-748187bceefb902de284	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 25V, Positive	splash10-014i-0900000000-0377cce0b27805d479b5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 80V, Positive	splash10-0gb9-0900000000-9b7722ff0880ab6ea3f6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-014i-2900000000-eceae62b15337b573a02	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0gb9-0900000000-07d26fc06a38dc6e874d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0900000000-3265205697ae7aa25720	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0190000000-f7a13fb94d177c5350a9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-1690000000-881d405f0ad451201d6b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-5910000000-f9a37fa63dc7990a9a89	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-6f0c5476da21d301550c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-1090000000-c691b21d5e972ebf73a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9830000000-c56f9fb789eebf207dba	Spectrum