ContaminantDB: POLYACRYLIC ACID, SODIUM SALT

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:22:54 UTC

Update Date

2016-11-09 01:09:53 UTC

Accession Number

CHEM007233

Identification

Common Name

POLYACRYLIC ACID, SODIUM SALT

Class

Small Molecule

Description

Not Available

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sodium prop-2-enoic acid	Generator
GC Conditioner	MeSH
hiviswako 105	MeSH
PAA20 CPD	MeSH
PAA60 CPD	MeSH
Acrylic acid, polymers	MeSH
Carbomer 934P	MeSH
Carbomer 940	MeSH
Carbomer-934	MeSH
Carbopol 940	MeSH
Carbopol 940, ammonium salt	MeSH
Carbopol 940, calcium salt	MeSH
Carbopol 941	MeSH
Cavity conditioner	MeSH
Poly(acrylic acid)	MeSH
Poly(sodium acrylate)	MeSH
Polyacrylate sodium	MeSH
Polyacrylic acid	MeSH
Sodium polyacrylate	MeSH

Chemical Formula

C₃H₃NaO₂

Average Molecular Mass

94.045 g/mol

Monoisotopic Mass

94.003 g/mol

CAS Registry Number

9003-04-7

IUPAC Name

sodium prop-2-enoate

Traditional Name

sodium acrylate

SMILES

[Na+].[O-]C(=O)C=C

InChI Identifier

InChI=1S/C3H4O2.Na/c1-2-3(4)5;/h2H,1H2,(H,4,5);/q;+1/p-1

InChI Key

NNMHYFLPFNGQFZ-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as acrylic acids. These are organic compounds containing acrylic acid CH2=CHCO2H.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Acrylic acids and derivatives

Direct Parent

Acrylic acids

Alternative Parents

Substituents

Acrylic acid
Carboxylic acid salt
Organic alkali metal salt
Monocarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic sodium salt
Organic salt
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	96.9 g/L	ALOGPS
logP	0.24	ALOGPS
logP	0.53	ChemAxon
logS	0.01	ALOGPS
pKa (Strongest Acidic)	4.72	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.13 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	28.13 m³·mol⁻¹	ChemAxon
Polarizability	6.05 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-054k-9000000000-e331330b2ae589f15b9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002b-9000000000-47920db996daefbe9581	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-054k-9000000000-390540588e2036158b7a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-784a34474e4ec63bd633	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-7df6db1796a657b8175f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-9000000000-e1aa7157347d9d2d5f6f	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

DBSALT002397

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

24013

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

POLYACRYLIC ACID, SODIUM SALT (CHEM007233)

Structure for CHEM007233: POLYACRYLIC ACID, SODIUM SALT