ACRYLIC ACID-2-ACRYLAMIDO-2-METHYL PROPANE SULFONIC ACID COPOLYMER (CHEM004618)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:52:44 UTC
Update Date2016-11-09 01:09:23 UTC
Accession NumberCHEM004618
Identification
Common NameACRYLIC ACID-2-ACRYLAMIDO-2-METHYL PROPANE SULFONIC ACID COPOLYMER
ClassSmall Molecule
DescriptionIt is used as a food additive .
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Acrylate-2-acrylamido-2-methyl propane sulfonate copolymerGenerator
Acrylate-2-acrylamido-2-methyl propane sulphonate copolymerGenerator
Acrylic acid-2-acrylamido-2-methyl propane sulphonic acid copolymerGenerator
Acrylic acid amps copolymerHMDB
Acrylic acid-acrylamidomethylpropylsulfonic acid copolymerHMDB
Calgon aa-ampsaHMDB
Calgon TRC 233HMDB
Calgon TRC 2331HMDB
Poly(acrylamidomethylpropanesulfonic acid-CO-acrylic acid)HMDB
SCR 100 (Surfactant)HMDB
Therma-thin DPHMDB
N-(2-Sulfobutan-2-yl)prop-2-enimidate
prop-2-enoate
N-(2-Sulphobutan-2-yl)prop-2-enimidate
N-(2-Sulphobutan-2-yl)prop-2-enimidic acid
prop-2-enoic acid
Chemical FormulaC10H17NO6S
Average Molecular Mass279.310 g/mol
Monoisotopic Mass279.078 g/mol
CAS Registry Number40623-75-4
IUPAC Name2-(prop-2-enamido)butane-2-sulfonic acid; prop-2-enoic acid
Traditional Name2-(prop-2-enamido)butane-2-sulfonic acid; acrylic acid
SMILESOC(=O)C=C.CCC(C)(NC(=O)C=C)S(O)(=O)=O
InChI IdentifierInChI=1S/C7H13NO4S.C3H4O2/c1-4-6(9)8-7(3,5-2)13(10,11)12;1-2-3(4)5/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);2H,1H2,(H,4,5)
InChI KeyYVDXQYOOUXSXMU-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).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfonic acids and derivatives
Sub ClassOrganosulfonic acids and derivatives
Direct ParentOrganosulfonic acids
Alternative Parents
Substituents
  • Organosulfonic acid
  • Sulfonyl
  • Alkanesulfonic acid
  • Acrylic acid or derivatives
  • Acrylic acid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
logP-1.7ChemAxon
pKa (Strongest Acidic)-1.3ChemAxon
pKa (Strongest Basic)1.26ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.47 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity48.09 m³·mol⁻¹ChemAxon
Polarizability19.65 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ( TMS) - 70eV, Positivesplash10-05di-9100000000-9bb15bc91b0dbc41366eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-928afd739379bb32b03fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-928afd739379bb32b03fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0090000000-928afd739379bb32b03fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-6b161644fe81f2230f42Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0090000000-6b161644fe81f2230f42Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0090000000-6b161644fe81f2230f42Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0032162
FooDB IDFDB008897
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID62909
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available