Showing metabocard for Methoxyacetic acid (BMDB0096144)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:01:55 UTC
Update Date2020-04-22 18:56:20 UTC
BMDB IDBMDB0096144
Secondary Accession Numbers
  • BMDB96144
Metabolite Identification
Common NameMethoxyacetic acid
DescriptionMethoxyacetic acid, also known as 2-methoxyacetate or CH3OCH2COOH, belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. Based on a literature review a significant number of articles have been published on Methoxyacetic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Methoxyacetic acidChEBI
CH3OCH2COOHChEBI
Methoxyethanoic acidChEBI
2-MethoxyacetateGenerator
MethoxyethanoateGenerator
MethoxyacetateGenerator
Methoxy-acetic acidHMDB
Methoxyacetic acid (acd/name 4.0)HMDB
Methoxyacetic acid, calcium saltHMDB
Methoxyacetic acid, sodium saltHMDB
Chemical FormulaC3H6O3
Average Molecular Weight90.0779
Monoisotopic Molecular Weight90.031694058
IUPAC Name2-methoxyacetic acid
Traditional Namemethoxyacetic acid
CAS Registry NumberNot Available
SMILES
COCC(O)=O
InChI Identifier
InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)
InChI KeyRMIODHQZRUFFFF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids 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
  • Ether
  • Dialkyl ether
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.49ALOGPS
logP-0.4ChemAxon
logS0.73ALOGPS
pKa (Strongest Acidic)3.83ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity19.1 m³·mol⁻¹ChemAxon
Polarizability8.23 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0041929
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111678
KNApSAcK IDNot Available
Chemspider ID11750
KEGG Compound IDNot Available
BioCyc IDCPD-12993
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12251
PDB IDNot Available
ChEBI ID132098
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available