Record Information
Creation date2010-04-08 22:08:18 UTC
Update date2018-05-28 23:20:25 UTC
Primary IDFDB008897
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAcrylic acid-2-acrylamido-2-methyl propane sulfonic acid copolymer
DescriptionIt is used as a food additive .
CAS Number40623-75-4
N-(2-Sulfobutan-2-yl)prop-2-enimidate; prop-2-enoateGenerator
N-(2-Sulphobutan-2-yl)prop-2-enimidate; prop-2-enoateGenerator
N-(2-Sulphobutan-2-yl)prop-2-enimidic acid; prop-2-enoic acidGenerator
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
Poly(acrylamidomethylpropanesulfonic acid-co-acrylic acid)biospider
SCR 100 (surfactant)biospider
Predicted Properties
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
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)
Isomeric SMILESOC(=O)C=C.CCC(C)(NC(=O)C=C)S(O)(=O)=O
Average Molecular Weight279.31
Monoisotopic Molecular Weight279.077657971
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
  • 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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
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
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
CRC / DFC (Dictionary of Food Compounds) IDNot Available
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
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
MSDSNot Available
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference