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Record Information
Version3.6
Creation Date2012-09-11 17:44:37 UTC
Update Date2016-02-11 02:00:54 UTC
HMDB IDHMDB31647
Secondary Accession NumbersNone
Metabolite Identification
Common NameAcrylic acid
DescriptionPolyacrylic acid, sodium salt is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]"). Acrylic acid belongs to the family of Enones. These are compounds containing the enone functional group, with the structure RC(=O)CR'.
Structure
Thumb
Synonyms
ValueSource
Polyacrylic acidKegg
Carbopol 1342Kegg
PolyacrylateGenerator
Acroleic acidHMDB
AcrylateHMDB
Ethylenecarboxylic acidHMDB
Prop-2-enoic acidHMDB
Propene acidHMDB
PropenoateHMDB
Propenoic acidHMDB
Vinylformic acidHMDB
Chemical FormulaC3H4O2
Average Molecular Weight72.0627
Monoisotopic Molecular Weight72.021129372
IUPAC Nameprop-2-enoic acid
Traditional Nameacrylic acid
CAS Registry Number79-10-7
SMILES
OC(=O)C=C
InChI Identifier
InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)
InChI KeyInChIKey=NIXOWILDQLNWCW-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as carboxylic acids. These are compounds containing a carboxylic acid group with the formula -C(=O)OH.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acids
Direct ParentCarboxylic acids
Alternative Parents
Substituents
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusDetected but not Quantified
Origin
  • Endogenous
  • Food
BiofunctionNot Available
Application
  • Nutrient
Cellular locations
  • Cytoplasm
  • Extracellular
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point13 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000 mg/mLNot Available
LogP0.35Not Available
Predicted Properties
PropertyValueSource
Water Solubility123.0 mg/mLALOGPS
logP0.46ALOGPS
logP0.53ChemAxon
logS0.23ALOGPS
pKa (Strongest Acidic)4.72ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity17.29 m3·mol-1ChemAxon
Polarizability6.38 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid Locations
  • Saliva
Tissue LocationNot Available
Pathways
NameSMPDB LinkKEGG Link
Cyclophosphamide Metabolism PathwaySMP00604Not Available
Cyclophosphamide PathwaySMP00447Not Available
Ifosfamide Metabolism PathwaySMP00605Not Available
Ifosfamide PathwaySMP00448Not Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot ApplicableAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB010091
KNApSAcK IDNot Available
Chemspider ID6333
KEGG Compound IDC00511
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAcrylic_acid
NuGOwiki LinkHMDB31647
Metagene LinkHMDB31647
METLIN IDNot Available
PubChem Compound6581
PDB IDAKR
ChEBI ID18308
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. EAFUS: Everything Added to Food in the United States.