ContaminantDB: Pyrantel tartrate

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:45:49 UTC

Update Date

2016-11-09 01:16:07 UTC

Accession Number

CHEM020078

Identification

Common Name

Pyrantel tartrate

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
Banminth	Kegg
(2R,3R)-2,3-Dihydroxybutanedioate; 1-methyl-2-[(e)-2-(thiophen-2-yl)ethenyl]-1,4,5,6-tetrahydropyrimidine	Generator
(2R,3R)-2,3-Dihydroxybutanedioate;1-methyl-2-[(e)-2-thiophen-2-ylethenyl]-5,6-dihydro-4H-pyrimidine	Generator
Pyrantel tartrate	MeSH
Tartrate, pyrantel	MeSH
PYRANTEL tartric acid	Generator
(2R,3R)-2,3-Dihydroxybutanedioate
1-methyl-2-[(e)-2-(thiophen-2-yl)ethenyl]-1,4,5,6-tetrahydropyrimidine

Chemical Formula

C₁₅H₂₀N₂O₆S

Average Molecular Mass

356.390 g/mol

Monoisotopic Mass

356.104 g/mol

CAS Registry Number

33401-94-4

IUPAC Name

(2R,3R)-2,3-dihydroxybutanedioic acid; 1-methyl-2-[(E)-2-(thiophen-2-yl)ethenyl]-1,4,5,6-tetrahydropyrimidine

Traditional Name

L(+)-tartaric acid; pyrantel

SMILES

[H][C@](O)(C(O)=O)[C@@]([H])(O)C(O)=O.[H]\C(=C(\[H])C1=NCCCN1C)C1=CC=CS1

InChI Identifier

InChI=1S/C11H14N2S.C4H6O6/c1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10;5-1(3(7)8)2(6)4(9)10/h2,4-6,9H,3,7-8H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/b6-5+;/t;1-,2-/m.1/s1

InChI Key

VWRCYAZJKNPEQR-NIEARKAZSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as hydropyrimidines. Hydropyrimidines are compounds containing a hydrogenated pyrimidine ring (i.e. containing less than the maximum number of double bonds.).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Hydropyrimidines

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Hydropyrimidine
1,4,5,6-tetrahydropyrimidine
Imidolactam
Heteroaromatic compound
Thiophene
Amidine
Carboxylic acid amidine
Azacycle
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Not Available

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	0.12 g/L	ALOGPS
logP	2.69	ALOGPS
logP	1.96	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	10.71	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	5	ChemAxon
Refractivity	61.81 m³·mol⁻¹	ChemAxon
Polarizability	23.32 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0009000000-dfed218fee95fee75085	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0009000000-dfed218fee95fee75085	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0009000000-dfed218fee95fee75085	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0009000000-b5c4e562d399058b272b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0009000000-b5c4e562d399058b272b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0009000000-b5c4e562d399058b272b	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

DBSALT001617

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

6434144

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

Pyrantel tartrate (CHEM020078)

Structure for CHEM020078: Pyrantel tartrate