3-HYDROXY-2-OXOPROPIONIC ACID
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 3-HYDROXY-2-OXOPROPIONIC ACID |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 1113-60-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 964 |
| IUPAC Name | 3-hydroxy-2-oxopropanoic acid |
| InChI | InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7) |
| InChI Key | HHDDCCUIIUWNGJ-UHFFFAOYSA-N |
| Canonical SMILES | C(C(=O)C(=O)O)O |
| Molecular Formula | C3H4O4 |
| Wikipedia | hydroxypyruvic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 104.061 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Complexity | 95.1 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B A 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 g g A I 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 E A Q A A A A A Q A A B I 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 | 74.6 |
| Monoisotopic Mass | 104.011 |
| Exact Mass | 104.011 |
| XLogP3 | None |
| XLogP3-AA | -1.0 |
| 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+ | 0.8537 |
| Human Intestinal Absorption | HIA+ | 0.7402 |
| Caco-2 Permeability | Caco2- | 0.8081 |
| P-glycoprotein Substrate | Non-substrate | 0.8044 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9480 |
| Non-inhibitor | 0.9161 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9302 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7821 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8790 |
| CYP450 2D6 Substrate | Non-substrate | 0.9037 |
| CYP450 3A4 Substrate | Non-substrate | 0.7595 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9411 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9430 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9581 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9542 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9348 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9803 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9882 |
| Non-inhibitor | 0.9658 | |
| AMES Toxicity | Non AMES toxic | 0.8067 |
| Carcinogens | Non-carcinogens | 0.7546 |
| Fish Toxicity | Low FHMT | 0.9026 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9901 |
| Honey Bee Toxicity | High HBT | 0.6443 |
| Biodegradation | Ready biodegradable | 0.9805 |
| Acute Oral Toxicity | III | 0.5627 |
| Carcinogenicity (Three-class) | Non-required | 0.7935 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.6465 | LogS |
| Caco-2 Permeability | -0.2323 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5351 | LD50, mol/kg |
| Fish Toxicity | 2.3447 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.0475 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Hydroxy acids and derivatives |
| Subclass | Beta hydroxy acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Beta hydroxy acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Beta-hydroxy acid - Alpha-keto acid - Keto acid - Monosaccharide - Alpha-hydroxy ketone - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Alcohol - Carbonyl group - Organic oxygen compound - Primary alcohol - Hydrocarbon derivative - Organic oxide - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. |
From ClassyFire
Targets
- General Function:
- Triose-phosphate isomerase activity
- Gene Name:
- TPI
- Uniprot ID:
- Q07412
- Molecular Weight:
- 27934.505 Da
- General Function:
- N-acetylneuraminate lyase activity
- Specific Function:
- Catalyzes the reversible aldol cleavage of N-acetylneuraminic acid (sialic acid; Neu5Ac) to form pyruvate and N-acetylmannosamine (ManNAc) via a Schiff base intermediate.
- Gene Name:
- nanA
- Uniprot ID:
- P0A6L6
- Molecular Weight:
- 32593.23 Da
From T3DB