ContaminantDB: 2-Acrylamido-2-methylpropanesulfonate

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:20:52 UTC

Update Date

2016-11-09 01:14:10 UTC

Accession Number

CHEM010340

Identification

Common Name

2-Acrylamido-2-methylpropanesulfonate

Class

Small Molecule

Description

2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid is a fda approved for use in polymer components of food-contact paper and board adhesive

Contaminant Sources

FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonate	Generator
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulphonate	Generator
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulphonic acid	Generator
2-(Acryloylamino)-2-methylpropane-1-sulfonic acid	HMDB
2-Acrylamido-2-methyl-1-propanesulfonic acid	HMDB
2-Acrylamido-2-methyl-1-propanesulfonic acid, 8ci	HMDB
2-Acrylamido-2-methylpropanesulfonate	HMDB
2-Acrylamido-2-methylpropanesulfonic acid	HMDB
2-Acrylamido-2-methylpropanesulfonic acid (amps)	HMDB
2-Acrylamido-2-methylpropanesulphonic acid	HMDB
5165-97-9 (mono-Hydrochloride salt)	HMDB
Poly(2-acrylamido-2-methyl-1-propanesulfonic acid)	HMDB
Polyacrylamidomethylpropane sulfonic acid	HMDB
N-(2-Methyl-1-sulfopropan-2-yl)prop-2-enimidate	HMDB
N-(2-Methyl-1-sulphopropan-2-yl)prop-2-enimidate	HMDB
N-(2-Methyl-1-sulphopropan-2-yl)prop-2-enimidic acid	HMDB
2-Acrylamido-2-methylpropanesulfonate, monosodium salt	HMDB
2-AMPS	HMDB
2-Acrylamido-2-methylpropanesulfonate, potassium salt	HMDB
2-Acrylamide 2-methylpropanesulfonate	HMDB
AMPS sulfonate CPD	HMDB

Chemical Formula

C₇H₁₃NO₄S

Average Molecular Mass

207.247 g/mol

Monoisotopic Mass

207.057 g/mol

CAS Registry Number

15214-89-8

IUPAC Name

2-methyl-2-(prop-2-enamido)propane-1-sulfonic acid

Traditional Name

2-methyl-2-(prop-2-enamido)propane-1-sulfonic acid

SMILES

CC(C)(CS(O)(=O)=O)NC(=O)C=C

InChI Identifier

InChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-13(10,11)12/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12)

InChI Key

XHZPRMZZQOIPDS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfonic acids and derivatives

Sub Class

Organosulfonic acids and derivatives

Direct Parent

Organosulfonic acids

Alternative Parents

Substituents

Acrylic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
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	6.07 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-2.8	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	-0.86	ChemAxon
pKa (Strongest Basic)	1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.47 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	47.75 m³·mol⁻¹	ChemAxon
Polarizability	19.64 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fr-9500000000-4bc5bdad21df52d7f870	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-000i-4930000000-9fa05ce1e9994591216b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-004r-9500000000-5504178964285feb1e54	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0a4i-0390000000-30305fe15f44b20198ce	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-0a4i-0190000000-25659621e989b8be213c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-004i-9100000000-9737965e88252fcf2c3b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-004i-9000000000-864bb0e59fc058ac06a8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-004r-9500000000-5dd516fff9f9d570c173	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-2390000000-35c50151ffa320891cc3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-053r-9720000000-abaaf2fbcd311afde607	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f89-9800000000-2971cd82f3e26e6ff16b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zfr-0980000000-88c446e2fb1f8e7a7976	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00ec-9100000000-36c387815bccd0c95fe0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000x-9200000000-ad2f7facab9493708c7d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-1970000000-13929274d35ea726e32b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-3900000000-b3495b5d87f3878209db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08fr-9700000000-a101cdf29ceca6594bca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0bt9-2940000000-518629f91ec3740f9bb7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kmi-9200000000-128c93359ea225a219ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0k96-9000000000-71e673b0b3956ea3f1a9	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	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

HMDB0031200

FooDB ID

FDB003221

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

58836

ChEBI ID

Not Available

PubChem Compound ID

65360

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

2-Acrylamido-2-methylpropanesulfonate (CHEM010340)

Structure for CHEM010340: 2-Acrylamido-2-methylpropanesulfonate