2-Oxobutyric acid
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2-Oxobutyric acid |
| CAS number | 600-18-0 |
| JECFA number | 589 |
| Flavouring type | substances |
| FL No. | 08.066 |
| 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 | 58 |
| IUPAC Name | 2-oxobutanoic acid |
| InChI | InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7) |
| InChI Key | TYEYBOSBBBHJIV-UHFFFAOYSA-N |
| Canonical SMILES | CCC(=O)C(=O)O |
| Molecular Formula | C4H6O3 |
| Wikipedia | 2-oxobutanoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 102.089 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 95.1 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B g M 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 C 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 A A A A A A Q A A E 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 = = |
| Topological Polar Surface Area | 54.4 |
| Monoisotopic Mass | 102.032 |
| Exact Mass | 102.032 |
| XLogP3 | None |
| XLogP3-AA | 0.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9228 |
| Human Intestinal Absorption | HIA+ | 0.9869 |
| Caco-2 Permeability | Caco2- | 0.6181 |
| P-glycoprotein Substrate | Non-substrate | 0.7760 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8942 |
| Non-inhibitor | 0.9606 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9541 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8750 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8362 |
| CYP450 2D6 Substrate | Non-substrate | 0.9289 |
| CYP450 3A4 Substrate | Non-substrate | 0.7712 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9532 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9075 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9664 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9475 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9805 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9876 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9835 |
| Non-inhibitor | 0.9690 | |
| AMES Toxicity | Non AMES toxic | 0.8311 |
| Carcinogens | Non-carcinogens | 0.5313 |
| Fish Toxicity | Low FHMT | 0.6948 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7623 |
| Honey Bee Toxicity | High HBT | 0.6935 |
| Biodegradation | Ready biodegradable | 0.9387 |
| Acute Oral Toxicity | III | 0.8213 |
| Carcinogenicity (Three-class) | Non-required | 0.6940 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.0768 | LogS |
| Caco-2 Permeability | 0.4714 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6927 | LD50, mol/kg |
| Fish Toxicity | 3.2036 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5804 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Keto acids and derivatives |
| Subclass | Short-chain keto acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Short-chain keto acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Short-chain keto acid - Alpha-keto acid - Alpha-hydroxy ketone - Ketone - Monocarboxylic acid or derivatives - 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 short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms. |
From ClassyFire
Targets
- General Function:
- Methylmalonyl-coa carboxytransferase activity
- Specific Function:
- The 5S subunit specifically catalyzes the transfer of the carboxyl group from biotin of the 1.3S subunit to pyruvate to form oxaloacetate and 1.3S biotin.
- Uniprot ID:
- Q70AC7
- Molecular Weight:
- 55649.06 Da
- General Function:
- Pyridoxal phosphate binding
- Specific Function:
- Catalyzes a cyclopropane ring-opening reaction, the irreversible conversion of 1-aminocyclopropane-1-carboxylate (ACC) to ammonia and alpha-ketobutyrate. Allows growth on ACC as a nitrogen source.
- Gene Name:
- acdS
- Uniprot ID:
- Q00740
- Molecular Weight:
- 36671.515 Da
From T3DB