Record Information
Version1.0
Creation date2010-04-08 22:08:18 UTC
Update date2015-07-20 22:27:00 UTC
Primary IDFDB008897
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAcrylic acid-2-acrylamido-2-methyl propane sulfonic acid copolymer
DescriptionUsed as a food additive [EAFUS]
CAS Number40623-75-4
Structure
Thumb
Synonyms
SynonymSource
Acrylic acid amps copolymerbiospider
Acrylic acid-acrylamidomethylpropylsulfonic acid copolymerbiospider
Calgon aa-ampsabiospider
Calgon TRC 233biospider
Calgon TRC 2331biospider
Poly(acrylamidomethylpropanesulfonic acid-co-acrylic acid)biospider
SCR 100 (surfactant)biospider
Therma-thin DPbiospider
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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H17NO6S
IUPAC name2-(prop-2-enamido)butane-2-sulfonic acid; prop-2-enoic acid
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 KeyInChIKey=YVDXQYOOUXSXMU-UHFFFAOYSA-N
Isomeric SMILESOC(=O)C=C.CCC(C)(NC(=O)C=C)S(O)(=O)=O
Average Molecular Weight279
Monoisotopic Molecular Weight279
Classification
DescriptionThis compound belongs to the class of organic compounds known as sulfonic acids. These 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
ClassSulfonic acids and derivatives
Sub ClassSulfonic acids
Direct ParentSulfonic acids
Alternative Parents
Substituents
  • Alkanesulfonic acid
  • Sulfonyl
  • Sulfonic acid
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Carboxylic acid amide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ( TMS) - 70eV, Positivesplash10-05di-9100000000-9bb15bc91b0dbc41366eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-928afd739379bb32b03fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-928afd739379bb32b03fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0090000000-928afd739379bb32b03fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-6b161644fe81f2230f42View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0090000000-6b161644fe81f2230f42View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0090000000-6b161644fe81f2230f42View in MoNA
ChemSpider ID56634
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62909
Pubchem Substance IDNot Available
ChEBI ID53546
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32162
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID62
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference