ContaminantDB: Trihexyphenidyl hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:20:26 UTC

Update Date

2016-11-09 01:15:49 UTC

Accession Number

CHEM018565

Identification

Common Name

Trihexyphenidyl hydrochloride

Class

Small Molecule

Description

Trihexyphenidyl, also known as benzhexol and trihex, is an antiparkinsonian agent of the antimuscarinic class. It has been in medical use for decades.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Artane	Kegg
Trihexyphenidyl	MeSH
Cyclodol	MeSH
Trihexane	MeSH
ApoTrihex	MeSH
Trihexyphenidyl hydrochloride elixir	MeSH
Apo-trihex	MeSH
Parkopan	MeSH
Trihexidyl hydrochloride	MeSH
Hipokinon	MeSH
Parkinane	MeSH
Apo trihex	MeSH
Benzhexol	MeSH
Psicofarma brand OF trihexyphenidyl hydrochloride	MeSH
Rugby brand OF trihexyphenidyl hydrochloride	MeSH
Apotex brand OF trihexyphenidyl hydrochloride	MeSH
Eisai brand OF trihexyphenidyl hydrochloride	MeSH
Schrein brand OF trihexyphenidyl hydrochloride	MeSH
AHP brand OF trihexyphenidyl hydrochloride	MeSH
Hexal brand OF trihexyphenidyl hydrochloride	MeSH
Lederle brand OF trihexyphenidyl hydrochloride	MeSH
Liquipharm brand OF trihexyphenidyl hydrochloride	MeSH
Trihexyphenidyl wyeth brand	MeSH
Wyeth brand OF trihexyphenidyl hydrochloride	MeSH
Aventis brand OF trihexyphenidyl hydrochloride	MeSH
Cypress brand OF trihexyphenidyl hydrochloride	MeSH
Pharmaceutical associates brand OF trihexyphenidyl hydrochloride	MeSH
Wyeth brand OF trihexyphenidyl	MeSH

Chemical Formula

C₂₀H₃₂ClNO

Average Molecular Mass

337.927 g/mol

Monoisotopic Mass

337.217 g/mol

CAS Registry Number

52-49-3

IUPAC Name

1-cyclohexyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol hydrochloride

Traditional Name

trihexyphenidyl hydrochloride

SMILES

Cl.OC(CCN1CCCCC1)(C1CCCCC1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C20H31NO.ClH/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21;/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2;1H

InChI Key

QDWJJTJNXAKQKD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Aralkylamines

Alternative Parents

Substituents

Aralkylamine
Monocyclic benzene moiety
Piperidine
Benzenoid
1,3-aminoalcohol
Tertiary alcohol
Tertiary amine
Tertiary aliphatic amine
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Aromatic alcohol
Hydrochloride
Hydrocarbon derivative
Organooxygen compound
Organopnictogen compound
Alcohol
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	0.0031 g/L	ALOGPS
logP	4.93	ALOGPS
logP	4.23	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.84	ChemAxon
pKa (Strongest Basic)	9.32	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	23.47 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	93.21 m³·mol⁻¹	ChemAxon
Polarizability	36.69 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
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0002-9211100000-01bc078d3cf64534c37b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0009000000-137fad65494a6d553be9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0009000000-137fad65494a6d553be9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0009000000-137fad65494a6d553be9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0009000000-d4134c85b9d9e70ba051	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0009000000-d4134c85b9d9e70ba051	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0009000000-d4134c85b9d9e70ba051	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

DBSALT000448

HMDB ID

Not Available

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

Trihexyphenidyl

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

66007

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Trihexyphenidyl hydrochloride (CHEM018565)

Structure for CHEM018565: Trihexyphenidyl hydrochloride