ContaminantDB: Homochlorcyclizine

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:15:43 UTC

Update Date

2016-11-09 01:15:48 UTC

Accession Number

CHEM018450

Identification

Common Name

Homochlorcyclizine

Class

Small Molecule

Description

Homochlorcyclizine is a diphenylmethylpiperazine H1-antihistamine.↵

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Curosajin	HMDB
(±)-homochlorcyclizine	HMDB
Homochlorocyclizine	HMDB
Homoclomine	HMDB
Homodamon	HMDB
Homorestar	HMDB
Lysilan	HMDB
N-(p-Chlorobenzhydryl)-n'-methylhomopiperazine	HMDB
NSC 25132	HMDB
SA 97	HMDB
Sankumin	HMDB
Wicron	HMDB
Homochlorcyclizine HCL	HMDB
Homochlorocyclizine hydrochloride	HMDB
Homochlorocyclizine monohydrochloride	HMDB
1-((4-Chlorophenyl)phenylmethyl)hexahydro-4-methyl-1H-1,4-diazepine	HMDB
Homochlorcyclizine	HMDB, MeSH

Chemical Formula

C₁₉H₂₃ClN₂

Average Molecular Mass

314.860 g/mol

Monoisotopic Mass

314.155 g/mol

CAS Registry Number

848-53-3

IUPAC Name

1-[(4-chlorophenyl)(phenyl)methyl]-4-methyl-1,4-diazepane

Traditional Name

homochlorcyclizine

SMILES

CN1CCCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C19H23ClN2/c1-21-12-5-13-22(15-14-21)19(16-6-3-2-4-7-16)17-8-10-18(20)11-9-17/h2-4,6-11,19H,5,12-15H2,1H3

InChI Key

WEUCDJCFJHYFRL-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
1,4-diazepane
Chlorobenzene
Diazepane
Halobenzene
Aralkylamine
Aryl chloride
Aryl halide
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Azacycle
Organonitrogen compound
Organochloride
Organohalogen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	0.019 g/L	ALOGPS
logP	4.53	ALOGPS
logP	4.21	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	8.63	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	94.6 m³·mol⁻¹	ChemAxon
Polarizability	35.22 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0029000000-8a61986cf6d60bf81cda	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gb9-3096000000-959bed2bb20cae706198	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udl-9240000000-e1c510f4600b8a191aa9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0009000000-dc2748d860fa60954b1d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0159000000-65f5c34b0b35e0ac26b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02fx-5490000000-940d537678147878c1c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0039000000-e5538a12567efbc3dfa8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uxr-0094000000-a3c4471119f072f6e962	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-1290000000-05fb262b2cc10b1e2916	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0009000000-c54768588510ddbc9bef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ik9-0089000000-970bf509629d7033eebd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ik9-1491000000-b2affbdb4464c5870a0d	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0240243

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Homochlorcyclizine

Chemspider ID

3501

ChEBI ID

Not Available

PubChem Compound ID

3627

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Suzuki A, Yasui-Furukori N, Mihara K, Kondo T, Furukori H, Inoue Y, Kaneko S, Otani K: Histamine H1-receptor antagonists, promethazine and homochlorcyclizine, increase the steady-state plasma concentrations of haloperidol and reduced haloperidol. Ther Drug Monit. 2003 Apr;25(2):192-6.

Homochlorcyclizine (CHEM018450)

Structure for CHEM018450: Homochlorcyclizine