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Showing Compound oxalate (FDB031074)

Record Information
Version1.0
Creation date2015-05-07 20:57:30 UTC
Update date2019-11-26 03:22:07 UTC
Primary IDFDB031074
Secondary Accession Numbers
  • FDB003357
Chemical Information
FooDB Nameoxalate
DescriptionOxalic acid, also known as oxalate or ethanedioic acid, belongs to dicarboxylic acids and derivatives class of compounds. Those are organic compounds containing exactly two carboxylic acid groups. Oxalic acid is soluble (in water) and a moderately acidic compound (based on its pKa). Oxalic acid can be found in a number of food items such as grape, sacred lotus, orange mint, and date, which makes oxalic acid a potential biomarker for the consumption of these food products. Oxalic acid can be found primarily in blood, saliva, sweat, and urine, as well as throughout most human tissues. Oxalic acid exists in all living organisms, ranging from bacteria to humans. Moreover, oxalic acid is found to be associated with fumarase deficiency, glycolic aciduria, hemodialysis, and primary hyperoxaluria I. Oxalic acid is a non-carcinogenic (not listed by IARC) potentially toxic compound. Oxalic acids acid strength is much greater than that of acetic acid. Oxalic acid is a reducing agent and its conjugate base, known as oxalate (C 2O2− 4), is a chelating agent for metal cations. Typically, oxalic acid occurs as the dihydrate with the formula C2H2O4·2H2O . Acute Exposure: If oxalic acid is swallowed, immediately give the person water or milk, unless instructed otherwise by a health care provider. DO NOT give water or milk if the person is having symptoms (such as vomiting, convulsions, or a decreased level of alertness) that make it hard to swallow. If acute exposure occurs to the eyes, irrigate opened eyes for several minutes under running water.
CAS Number144-62-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility65.7 g/LALOGPS
logP-0.51ALOGPS
logP-0.26ChemAxon
logS-0.14ALOGPS
pKa (Strongest Acidic)1.36ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity14.44 m³·mol⁻¹ChemAxon
Polarizability6.23 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC2H2O4
IUPAC nameoxalic acid
InChI IdentifierInChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)
InChI KeyMUBZPKHOEPUJKR-UHFFFAOYSA-N
Isomeric SMILESOC(=O)C(O)=O
Average Molecular Weight90.0349
Monoisotopic Molecular Weight89.995308552
Classification
Description Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Substituents
  • Dicarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0002-9000000000-538465f019815d5e1b4a2014-09-20View Spectrum
GC-MSOxalic acid, 2 TMS, GC-MS Spectrumsplash10-0002-0900000000-eaa92cf80964dd7d345aSpectrum
GC-MSOxalic acid, non-derivatized, GC-MS Spectrumsplash10-0002-0900000000-b9206a3a54b5be6f07d9Spectrum
GC-MSOxalic acid, 2 TMS, GC-MS Spectrumsplash10-00dj-9500000000-e5db327eab9e8a2f149eSpectrum
GC-MSOxalic acid, 2 TMS, GC-MS Spectrumsplash10-00sl-3910000000-75af6e42d4cc12d798f4Spectrum
GC-MSOxalic acid, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-8aef9a64d926571c2de0Spectrum
GC-MSOxalic acid, non-derivatized, GC-MS Spectrumsplash10-0002-0900000000-eaa92cf80964dd7d345aSpectrum
GC-MSOxalic acid, non-derivatized, GC-MS Spectrumsplash10-0002-0900000000-b9206a3a54b5be6f07d9Spectrum
GC-MSOxalic acid, non-derivatized, GC-MS Spectrumsplash10-00dj-9500000000-e5db327eab9e8a2f149eSpectrum
GC-MSOxalic acid, non-derivatized, GC-MS Spectrumsplash10-00sl-3910000000-75af6e42d4cc12d798f4Spectrum
GC-MSOxalic acid, non-derivatized, GC-MS Spectrumsplash10-0002-0900000000-3cee49bf06349fbe625eSpectrum
Predicted GC-MSOxalic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000f-9000000000-f5e8094c68372ab25a63Spectrum
Predicted GC-MSOxalic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00xr-9510000000-28b0e365a156d2091afdSpectrum
Predicted GC-MSOxalic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-00di-9000000000-cb3d53cc3c40c1cbbba72012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0uk9-9000000000-53a009b344e3920ffca12012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-000i-9000000000-2bafb6c472ab1030cd0f2012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - EI-B (Unknown) , Positivesplash10-0006-9000000000-8aef9a64d926571c2de02012-08-31View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-d1ff7c94a720b1eecaf22015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-21d33d1d99d80526ee712015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-ac27102ff43446c313d32015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-fe58eaea122c39178fbe2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-3850c6a7016e2874d55b2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9000000000-32ac4118fe0eb9a5abb22015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-43de084d66dd1bebdeac2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-159ed524013577f6f8012021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-d948d5d95ae14e701f572021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-8e2d2f7a8acc88f001952021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-d7b47276d03e46ce72a22021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-a1e091bb1f5fa6e9cbc72021-09-25View Spectrum
NMR
TypeDescriptionView
1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)Spectrum
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH 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
Processing...
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