Oxalates
PubChem CID: 6328935
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| Compound Synonyms | Oxalates |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | VQVRXZJXTLRRKU-UHFFFAOYSA-N |
| Rotatable Bond Count | 3.0 |
| Synonyms | Ammonium oxalate, Ethanedioic acid diammonium salt monohydrate |
| Heavy Atom Count | 8.0 |
| Compound Name | Oxalates |
| Kingdom | Organic compounds |
| 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 . |
| Exact Mass | 122.033 |
| Formal Charge | 2.0 |
| Monoisotopic Mass | 122.033 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 96.6 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 122.08 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2-azaniumyloxy-2-oxoacetyl)oxyazanium |
| Total Atom Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Total Bond Stereocenter Count | 0.0 |
| Class | Carboxylic acids and derivatives |
| 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+] |
| Xlogp | -1.1 |
| Superclass | Organic acids and derivatives |
| Defined Bond Stereocenter Count | 0.0 |
| Subclass | Dicarboxylic acids and derivatives |
| Taxonomy Direct Parent | Dicarboxylic acids and derivatives |
| Molecular Formula | C2H6N2O4+2 |
- 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