ContaminantDB: 2-Propenoic acid, ammonium salt

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:59:39 UTC

Update Date

2016-11-09 01:13:56 UTC

Accession Number

CHEM009181

Identification

Common Name

2-Propenoic acid, ammonium salt

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Prop-2-enoate amine	Generator
Ammonium acrylic acid	Generator
2-Propenoic acid	MeSH
Acrylate	MeSH
Acrylic acid	MeSH
Acrylic acid, cobalt (2+) salt	MeSH
Acrylic acid, ca (2:1) salt	MeSH
Acrylic acid, ca (2:1) salt, dihydrate	MeSH
Acrylic acid, aluminum salt	MeSH
Vinylformic acid	MeSH
Acrylic acid, potassium salt	MeSH
Acrylic acid, silver salt	MeSH
Acrylic acid, zinc salt	MeSH
Acrylic acid, fe (3+) salt	MeSH
Acrylic acid, ammonium salt	MeSH
Acrylic acid, sodium salt	MeSH
Magnesium acrylate	MeSH
Hystoacril	MeSH
Acrylic acid, magnesium salt	MeSH

Chemical Formula

C₃H₇NO₂

Average Molecular Mass

89.094 g/mol

Monoisotopic Mass

89.048 g/mol

CAS Registry Number

10604-69-0

IUPAC Name

prop-2-enoic acid amine

Traditional Name

acrylic acid amine

SMILES

N.OC(=O)C=C

InChI Identifier

InChI=1S/C3H4O2.H3N/c1-2-3(4)5;/h2H,1H2,(H,4,5);1H3

InChI Key

WPKYZIPODULRBM-UHFFFAOYSA-N

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
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	123 g/L	ALOGPS
logP	0.46	ALOGPS
logP	0.53	ChemAxon
logS	0.23	ALOGPS
pKa (Strongest Acidic)	4.72	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	17.29 m³·mol⁻¹	ChemAxon
Polarizability	6.43 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-0006-9000000000-7af1e8f037c6243e9f14	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-7af1e8f037c6243e9f14	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-7af1e8f037c6243e9f14	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-71e611e33ab3343f60d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-71e611e33ab3343f60d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-9000000000-71e611e33ab3343f60d3	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

82764

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

2-Propenoic acid, ammonium salt (CHEM009181)

Structure for CHEM009181: 2-Propenoic acid, ammonium salt