LACTIC ACID
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | LACTIC ACID |
| FEMA Number | 2611 |
| CAS Reg.No.(or other ID) | 79-33-4 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 107689 |
| IUPAC Name | (2S)-2-hydroxypropanoic acid |
| InChI | InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1 |
| InChI Key | JVTAAEKCZFNVCJ-REOHCLBHSA-N |
| Canonical SMILES | CC(C(=O)O)O |
| Molecular Formula | C3H6O3 |
| Wikipedia | L-lactic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 90.078 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 59.1 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B A 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 B S g g A I C C A A A A g A I A A C Q C A I A A A A A A A A A A A F A A A A B E A A A A A A A Q A A A A A A B 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 | 57.5 |
| Monoisotopic Mass | 90.032 |
| Exact Mass | 90.032 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| Defined Atom Stereocenter Count | 1 |
| 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+ | 0.7000 |
| Human Intestinal Absorption | HIA+ | 0.9487 |
| Caco-2 Permeability | Caco2- | 0.8957 |
| P-glycoprotein Substrate | Non-substrate | 0.7355 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9794 |
| Non-inhibitor | 0.9847 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9580 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8221 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8170 |
| CYP450 2D6 Substrate | Non-substrate | 0.9323 |
| CYP450 3A4 Substrate | Non-substrate | 0.7699 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9677 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8844 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9757 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9797 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9814 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9840 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9911 |
| Non-inhibitor | 0.9649 | |
| AMES Toxicity | Non AMES toxic | 0.9407 |
| Carcinogens | Non-carcinogens | 0.5587 |
| Fish Toxicity | Low FHMT | 0.6022 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9561 |
| Honey Bee Toxicity | High HBT | 0.6816 |
| Biodegradation | Ready biodegradable | 0.8464 |
| Acute Oral Toxicity | III | 0.8644 |
| Carcinogenicity (Three-class) | Non-required | 0.7436 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.5078 | LogS |
| Caco-2 Permeability | 0.1668 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3737 | LD50, mol/kg |
| Fish Toxicity | 3.4535 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.6100 | pIGC50, ug/L |
From admetSAR
Toxicity Profile
| Route of Exposure | |
|---|---|
| Mechanism of Toxicity | Accumulation of L-lactic acid in the body has been shown to be toxic. At times of lactic acidosis, when excess intracellular lactate is released into the blood, maintenance of electroneutrality of the blood requires that a cation be released into the blood, as well. This can reduce blood pH. Lactate may exert a strong action over GABAergic networks in the developing brain, making them more inhibitory than it was previously assumed, acting either through better support of metabolites, or alterations in base intracellular pH levels, or both. (Wikipedia) |
| Metabolism | |
| Toxicity Values | |
| Lethal Dose | |
| Carcinogenicity (IARC Classification) | Not listed by IARC. |
| Minimum Risk Level | |
| Health Effects | Chronically high levels of Lactic acid are associated with at least a dozen inborn errors of metabolism including: 2-Methyl-3-hydroxybutyryl CoA dehydrogenase deficiency, Biotinidase deficiency, Fructose-1,6-diphosphatase deficiency, Glycogen Storage Disease Type 1A (GSD1A) or Von Gierke Disease, Glycogenosis, Type IB, Glycogenosis, Type IC, Glycogenosis, Type VI. Hers disease, Lactic Acidemia, Leigh Syndrome, Methylmalonate Semialdehyde Dehydrogenase Deficiency, Pyruvate Decarboxylase E1 Component Deficiency, Pyruvate dehydrogenase complex deficiency, Pyruvate dehydrogenase deficiency, Short Chain Acyl CoA Dehydrogenase Deficiency (SCAD Deficiency). |
| Treatment | |
| Reference |
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From T3DB
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Hydroxy acids and derivatives |
| Subclass | Alpha hydroxy acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Alpha hydroxy acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alpha-hydroxy acid - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha hydroxy acids and derivatives. These are organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon. |
From ClassyFire