Showing metabocard for Ethoxyacetic acid (BMDB0062274)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-07-17 17:24:55 UTC
Update Date2020-04-22 15:51:50 UTC
BMDB IDBMDB0062274
Secondary Accession Numbers
  • BMDB62274
Metabolite Identification
Common NameEthoxyacetic acid
DescriptionEthoxyacetic acid, also known as ethoxyacetate, 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 Ethoxyacetic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
EthoxyacetateGenerator
Ethoxy-acetic acid anionChEMBL, HMDB
Ethoxy-acetate anionGenerator, HMDB
2-Ethoxy-acetic acidHMDB
2-Ethoxyacetic acidHMDB, MeSH
Ethoxy acetic acidHMDB
Ethoxy-acetic acidHMDB
ETHOXYACETIC ACID (egmee (110-80-5))HMDB
Glycolic acid ethyl etherHMDB
O-Ethylglycolic acidHMDB
2-EthoxyacetateGenerator
Ethoxyacetic acidMeSH
Chemical FormulaC4H8O3
Average Molecular Weight104.1045
Monoisotopic Molecular Weight104.047344122
IUPAC Name2-ethoxyacetic acid
Traditional Nameacetic acid, ethoxy-
CAS Registry Number627-03-2
SMILES
CCOCC(O)=O
InChI Identifier
InChI=1S/C4H8O3/c1-2-7-3-4(5)6/h2-3H2,1H3,(H,5,6)
InChI KeyYZGQDNOIGFBYKF-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
StatusDetected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
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
logP0.15ALOGPS
logP-0.041ChemAxon
logS0.53ALOGPS
pKa (Strongest Acidic)4.04ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity23.85 m³·mol⁻¹ChemAxon
Polarizability10.25 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MilkDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0031212
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003235
KNApSAcK IDNot Available
Chemspider ID11798
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12301
PDB IDNot Available
ChEBI ID741468
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Qian L, Zhao A, Zhang Y, Chen T, Zeisel SH, Jia W, Cai W: Metabolomic Approaches to Explore Chemical Diversity of Human Breast-Milk, Formula Milk and Bovine Milk. Int J Mol Sci. 2016 Dec 17;17(12). pii: ijms17122128. doi: 10.3390/ijms17122128. [PubMed:27999311 ]