2-Oxoglutaric acid
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2-Oxoglutaric acid |
| CAS number | 328-50-7 |
| COE number | 653 |
| JECFA number | 634 |
| Flavouring type | substances |
| FL No. | 08.037 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 51 |
| IUPAC Name | 2-oxopentanedioic acid |
| InChI | InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) |
| InChI Key | KPGXRSRHYNQIFN-UHFFFAOYSA-N |
| Canonical SMILES | C(CC(=O)O)C(=O)C(=O)O |
| Molecular Formula | C5H6O5 |
| Wikipedia | monopotassium oxoglurate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 146.098 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Complexity | 171.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B g O A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A C A A A C A S A g A A A C A A A A g A I A I C Q C A I A A A A A A A A A A A F A A A A A A B I A A A A A Q A A E A A A A A A C L J g A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 91.7 |
| Monoisotopic Mass | 146.022 |
| Exact Mass | 146.022 |
| XLogP3 | None |
| XLogP3-AA | -0.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8548 |
| Human Intestinal Absorption | HIA+ | 0.5552 |
| Caco-2 Permeability | Caco2- | 0.7596 |
| P-glycoprotein Substrate | Non-substrate | 0.7148 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9645 |
| Non-inhibitor | 0.8463 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9360 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8424 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8498 |
| CYP450 2D6 Substrate | Non-substrate | 0.9016 |
| CYP450 3A4 Substrate | Non-substrate | 0.7087 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9046 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9612 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9707 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9708 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9749 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9894 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9774 |
| Non-inhibitor | 0.9541 | |
| AMES Toxicity | Non AMES toxic | 0.8752 |
| Carcinogens | Non-carcinogens | 0.8462 |
| Fish Toxicity | Low FHMT | 0.6924 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9544 |
| Honey Bee Toxicity | High HBT | 0.6108 |
| Biodegradation | Ready biodegradable | 0.9535 |
| Acute Oral Toxicity | III | 0.6726 |
| Carcinogenicity (Three-class) | Non-required | 0.7526 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.1696 | LogS |
| Caco-2 Permeability | 0.1485 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3416 | LD50, mol/kg |
| Fish Toxicity | 2.6034 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8719 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Keto acids and derivatives |
| Subclass | Gamma-keto acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Gamma-keto acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Gamma-keto acid - Short-chain keto acid - Dicarboxylic acid or derivatives - Alpha-keto acid - Alpha-hydroxy ketone - Ketone - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom. |
From ClassyFire
Targets
- General Function:
- Pyridoxal phosphate binding
- Gene Name:
- aspC
- Uniprot ID:
- P00509
- Molecular Weight:
- 43572.965 Da
From T3DB