Metabolite Oxalic acid
- Name
- Oxalic acid
- Description
- Not Available
- Structure
Structure for Oxalic acid
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 90.0349
Monoisotopic: 89.995308552 - Chemical Formula
- C2H2O4
- InChI Key
- MUBZPKHOEPUJKR-UHFFFAOYSA-N
- InChI
- InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)
- IUPAC Name
- oxalic acid
- SMILES
- OC(=O)C(O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 106.053657 predictedDarkChem Lite v0.1.0 [M-H]- 105.930257 predictedDarkChem Lite v0.1.0 [M-H]- 105.998057 predictedDarkChem Lite v0.1.0 [M-H]- 106.062057 predictedDarkChem Lite v0.1.0 [M-H]- 118.96482 predictedDeepCCS 1.0 (2019) [M-H]- 106.053657 predictedDarkChem Lite v0.1.0 [M-H]- 105.930257 predictedDarkChem Lite v0.1.0 [M-H]- 105.998057 predictedDarkChem Lite v0.1.0 [M-H]- 106.062057 predictedDarkChem Lite v0.1.0 [M-H]- 118.96482 predictedDeepCCS 1.0 (2019) [M+H]+ 121.76267 predictedDeepCCS 1.0 (2019) [M+H]+ 121.76267 predictedDeepCCS 1.0 (2019) [M+Na]+ 129.9186 predictedDeepCCS 1.0 (2019) [M+Na]+ 129.9186 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0002329
- KEGG Compound
- C00209
- ChemSpider
- 946
- BindingDB
- 14674
- ChEBI
- 16995
- ChEMBL
- CHEMBL146755
- ZINC
- ZINC000006021239
- PDBe Ligand
- OXD
- Wikipedia
- Oxalic_acid
- Predicted Properties
Property Value Source Water Solubility 65.7 mg/mL ALOGPS logP -0.51 ALOGPS logP -0.26 Chemaxon logS -0.14 ALOGPS pKa (Strongest Acidic) 1.36 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 74.6 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 14.44 m3·mol-1 Chemaxon Polarizability 6.23 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon