Oxalates
PubChem CID: 6328935
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| Compound Synonyms | Oxalates |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 8.0 |
| Description | Oxalates is slightly soluble (in water) and a moderately basic compound (based on its pKa). Oxalates can be found in cocoa bean and purslane, which makes oxalates a potential biomarker for the consumption of these food products. Oxalate (IUPAC: ethanedioate) is the dianion with the formula C 2O2− 4, also written (COO)2− 2. Either name is often used for derivatives, such as salts of oxalic acid, for example sodium oxalate Na2C2O4, or dimethyl oxalate ((CH3)2C2O4). Oxalate also forms coordination compounds where it is sometimes abbreviated as ox . |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 96.6 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2-azaniumyloxy-2-oxoacetyl)oxyazanium |
| Nih Violation | True |
| Class | Carboxylic acids and derivatives |
| Xlogp | -1.1 |
| Superclass | Organic acids and derivatives |
| Is Pains | False |
| Subclass | Dicarboxylic acids and derivatives |
| Molecular Formula | C2H6N2O4+2 |
| Inchi Key | VQVRXZJXTLRRKU-UHFFFAOYSA-N |
| Rotatable Bond Count | 3.0 |
| Synonyms | Ammonium oxalate, Ethanedioic acid diammonium salt monohydrate |
| Compound Name | Oxalates |
| Kingdom | Organic compounds |
| Exact Mass | 122.033 |
| Formal Charge | 2.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 122.033 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 122.08 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Inchi | InChI=1S/C2H6N2O4/c3-7-1(5)2(6)8-4/h3-4H3/q+2 |
| Smiles | C(=O)(C(=O)O[NH3+])O[NH3+] |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Dicarboxylic acids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Source_db:fooddb_chem_all