ContaminantDB: Levamisole hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:17:32 UTC

Update Date

2016-11-09 01:16:01 UTC

Accession Number

CHEM019569

Identification

Common Name

Levamisole hydrochloride

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ergamisol	Kegg
L-Tetramisole	MeSH
Decaris	MeSH
Dekaris	MeSH
Levamisole	MeSH
Hydrochloride, levamisole	MeSH
Levotetramisole	MeSH
Solaskil	MeSH

Chemical Formula

C₁₁H₁₃ClN₂S

Average Molecular Mass

240.752 g/mol

Monoisotopic Mass

240.049 g/mol

CAS Registry Number

16595-80-5

IUPAC Name

(6S)-6-phenyl-2H,3H,5H,6H-imidazo[2,1-b][1,3]thiazole hydrochloride

Traditional Name

levamisole hydrochloride

SMILES

Cl.[H][C@@]1(CN2CCSC2=N1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C11H12N2S.ClH/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10;/h1-5,10H,6-8H2;1H/t10-;/m1./s1

InChI Key

LAZPBGZRMVRFKY-HNCPQSOCSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as imidazothiazoles. These are organic polycyclic compounds containing an imidazole ring fused to a thiazole ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Thiazole is a 6-membered ring that contains both sulfur and nitrogen.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazothiazoles

Sub Class

Not Available

Direct Parent

Imidazothiazoles

Alternative Parents

Substituents

Imidazothiazole
Monocyclic benzene moiety
Benzenoid
2-imidazoline
Thiazolidine
Isothiourea
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Azacycle
Organic 1,3-dipolar compound
Hydrochloride
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic molecular entity (CHEBI:6433 )

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	1.44 g/L	ALOGPS
logP	2.2	ALOGPS
logP	2.36	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	6.98	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	15.6 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	60.08 m³·mol⁻¹	ChemAxon
Polarizability	22.26 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 - LC-ESI-qTof , Positive	splash10-0a6r-1695000000-741d0287f073f6780b26	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-056r-3920000000-e2132679a1be3b36a99e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0a4i-2590000000-fc3b32c56fe8f0cb29b6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-056r-3920000000-e2132679a1be3b36a99e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-57e65b2b6e69b18063b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0090000000-57e65b2b6e69b18063b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0090000000-57e65b2b6e69b18063b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-ee8ece067d1069b33058	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0090000000-ee8ece067d1069b33058	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0090000000-ee8ece067d1069b33058	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

DBSALT000822

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

27944

Kegg Compound ID

C07906

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Levamisole hydrochloride (CHEM019569)

Structure for CHEM019569: Levamisole hydrochloride