ContaminantDB: Polyquaternium-11

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

Record Information

Version

1.0

Creation Date

2016-05-25 02:59:56 UTC

Update Date

2016-10-28 10:03:09 UTC

Accession Number

CHEM021155

Identification

Common Name

Polyquaternium-11

Class

Small Molecule

Description

Contaminant Sources

Cosmetic Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Ethenylpyrrolidin-2-one
2-(dimethylamino)ethyl 2-methylprop-2-enoate
diethyl sulphate
2-(dimethylamino)ethyl 2-methylprop-2-enoic acid
diethyl sulfuric acid
diethyl sulphuric acid
1-Ethenylpyrrolidin-2-one; 2-(dimethylamino)ethyl 2-methylprop-2-enoate; diethyl sulphate	Generator
1-Ethenylpyrrolidin-2-one; 2-(dimethylamino)ethyl 2-methylprop-2-enoic acid; diethyl sulfuric acid	Generator
1-Ethenylpyrrolidin-2-one; 2-(dimethylamino)ethyl 2-methylprop-2-enoic acid; diethyl sulphuric acid	Generator

Chemical Formula

C₁₈H₃₄N₂O₇S

Average Molecular Mass

422.540 g/mol

Monoisotopic Mass

422.209 g/mol

CAS Registry Number

Not Available

IUPAC Name

1-ethenylpyrrolidin-2-one; 2-(dimethylamino)ethyl 2-methylprop-2-enoate; diethyl sulfate

Traditional Name

2-(dimethylamino)ethyl 2-methylprop-2-enoate; N-vinylpyrrolidone; diethyl sulfate

SMILES

C=CN1CCCC1=O.CCOS(=O)(=O)OCC.CN(C)CCOC(=O)C(C)=C

InChI Identifier

InChI=1S/C8H15NO2.C6H9NO.C4H10O4S/c1-7(2)8(10)11-6-5-9(3)4;1-2-7-5-3-4-6(7)8;1-3-7-9(5,6)8-4-2/h1,5-6H2,2-4H3;2H,1,3-5H2;3-4H2,1-2H3

InChI Key

XXJPSODUGQZOHA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sulfuric acid diesters. These are organic compounds containing the sulfuric acid diester functional group with the generic structure ROS(OR')(=O)=O, (R,R'=organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Sulfuric acid esters

Direct Parent

Sulfuric acid diesters

Alternative Parents

Substituents

Sulfuric acid diester
Alkyl sulfate
2-pyrrolidone
Pyrrolidone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary carboxylic acid amide
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Lactam
Carboxylic acid ester
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aliphatic 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	66.3 g/L	ALOGPS
logP	0.87	ALOGPS
logP	1.33	ChemAxon
logS	-0.38	ALOGPS
pKa (Strongest Basic)	8.42	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.54 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	44.44 m³·mol⁻¹	ChemAxon
Polarizability	17.94 Å³	ChemAxon
Number of Rings	1	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	splash10-00di-0000900000-abb93afb6d0477209d63	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000900000-abb93afb6d0477209d63	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0000900000-abb93afb6d0477209d63	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-99c3805b6fdc31e779ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0000900000-99c3805b6fdc31e779ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0000900000-99c3805b6fdc31e779ef	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

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

94559

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

Polyquaternium-11 (CHEM021155)

Structure for CHEM021155: Polyquaternium-11