ContaminantDB: Clonidine hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:50:42 UTC

Update Date

2026-04-05 19:36:29 UTC

Accession Number

CHEM018018

Identification

Common Name

Clonidine hydrochloride

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Catapres	Kegg
Gemiton	MeSH
Clofenil	MeSH
Catapresan	MeSH
Clonidine	MeSH
Clopheline	MeSH
Klofenil	MeSH
Isoglaucon	MeSH
Clonidine dihydrochloride	MeSH
Hemiton	MeSH
Dihydrochloride, clonidine	MeSH
Monohydrochloride, clonidine	MeSH
Clonidine monohydrochloride	MeSH
Catapressan	MeSH
Chlophazolin	MeSH
Clonidine monohydrobromide	MeSH
Clofelin	MeSH
Hydrochloride, clonidine	MeSH
Dixarit	MeSH
Monohydrobromide, clonidine	MeSH
Klofelin	MeSH
Boehringer ingelheim brand OF clonidine hydrochloride	MeSH

Chemical Formula

C₉H₁₀Cl₃N₃

Average Molecular Mass

266.555 g/mol

Monoisotopic Mass

264.994 g/mol

CAS Registry Number

4205-91-8

IUPAC Name

N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine hydrochloride

Traditional Name

clonidine hydrochloride

SMILES

Cl.ClC1=CC=CC(Cl)=C1NC1=NCCN1

InChI Identifier

InChI=1S/C9H9Cl2N3.ClH/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9;/h1-3H,4-5H2,(H2,12,13,14);1H

InChI Key

ZNIFSRGNXRYGHF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Dichlorobenzenes

Alternative Parents

Substituents

1,3-dichlorobenzene
Aniline or substituted anilines
Aryl chloride
Aryl halide
2-imidazoline
Guanidine
Azacycle
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Organochloride
Organohalogen compound
Hydrochloride
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
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	0.48 g/L	ALOGPS
logP	2.55	ALOGPS
logP	2.49	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Basic)	8.16	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	36.42 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	59.09 m³·mol⁻¹	ChemAxon
Polarizability	21.7 Å³	ChemAxon
Number of Rings	2	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	splash10-001i-0190000000-44fb8d57ade61c20ac9e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0090000000-c72c9f0ecb4bb7e61607	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0090000000-c72c9f0ecb4bb7e61607	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0090000000-c72c9f0ecb4bb7e61607	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-6f07c8a7e2626ceae2ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0090000000-6f07c8a7e2626ceae2ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0090000000-6f07c8a7e2626ceae2ec	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

DBSALT000538

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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

20179

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

Clonidine hydrochloride (CHEM018018)

Structure for CHEM018018: Clonidine hydrochloride