ContaminantDB: Pyrvinium pamoate

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:45:42 UTC

Update Date

2016-11-09 01:15:29 UTC

Accession Number

CHEM016857

Identification

Common Name

Pyrvinium pamoate

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
Povan	Kegg
Bis(2-[2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethenyl]-6-(dimethylamino)-1-methylquinolin-1-ium) 3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olic acid	Generator
Pyrvinium pamoic acid	Generator
Povanyl	MeSH
Pyrcon	MeSH
Pyrvinium pamoate (2:1)	MeSH
Pyrvinium	MeSH
Molevac	MeSH
Vanquin	MeSH
Pyrvinium iodide	MeSH
Pyrvinium monohydroxide	MeSH
Pamoxan	MeSH
Vankin	MeSH

Chemical Formula

C₇₅H₇₀N₆O₆

Average Molecular Mass

1151.421 g/mol

Monoisotopic Mass

1150.536 g/mol

CAS Registry Number

3546-41-6

IUPAC Name

bis(2-[2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethenyl]-6-(dimethylamino)-1-methylquinolin-1-ium) 3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate

Traditional Name

bis(vankin) 3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate

SMILES

CN(C)C1=CC=C2C(C=CC(C=CC3=C(C)N(C(C)=C3)C3=CC=CC=C3)=[N+]2C)=C1.CN(C)C1=CC=C2C(C=CC(C=CC3=C(C)N(C(C)=C3)C3=CC=CC=C3)=[N+]2C)=C1.OC(=O)C1=CC2=CC=CC=C2C(CC2=C([O-])C(=CC3=CC=CC=C23)C(O)=O)=C1[O-]

InChI Identifier

InChI=1S/2C26H28N3.C23H16O6/c2*1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5;24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h2*6-18H,1-5H3;1-10,24-25H,11H2,(H,26,27)(H,28,29)/q2*+1;/p-2

InChI Key

OOPDAHSJBRZRPH-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as naphthalenecarboxylic acids. Naphthalenecarboxylic acids are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalenecarboxylic acids and derivatives

Direct Parent

Naphthalenecarboxylic acids

Alternative Parents

Substituents

2-naphthalenecarboxylic acid
Aminoquinoline
1-phenylpyrrole
Quinoline
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Phenoxide
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Pyridine
Pyridinium
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Vinylogous acid
Tertiary amine
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Carboxylic acid
Amine
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic salt
Organic oxide
Aromatic heteropolycyclic 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	2.6e-05 g/L	ALOGPS
logP	6.96	ALOGPS
logP	1.41	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Basic)	1.48	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.05 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	136.12 m³·mol⁻¹	ChemAxon
Polarizability	47.29 Å³	ChemAxon
Number of Rings	12	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-3544b80ef4846705f898	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-3544b80ef4846705f898	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0900000000-3544b80ef4846705f898	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-497c7cd76e22bb271b9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-497c7cd76e22bb271b9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0900000000-497c7cd76e22bb271b9a	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

HMDB0062523

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

11979707

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

Pyrvinium pamoate (CHEM016857)

Structure for CHEM016857: Pyrvinium pamoate