Sorbic acid
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
Food Additives Approved by WHO:
General Information
| Chemical name | Sorbic acid |
| E No. | E 200 |
| INS. | 200 |
| CAS number | 110-44-1 |
| Group | No |
| Component of the group |
Sorbic acid - sorbates (E 200 - 203) Sorbic acid - sorbates; p-hydroxybenzoates (E 200 - 203; 214 - 219) Sorbic acid - sorbates; Benzoic acid - benzoates (E 200 - 213) Sorbic acid - sorbates; Benzoic acid - benzoates; p-hydroxybenzoates (E 200 - 219) |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 643460 |
| IUPAC Name | (2E,4E)-hexa-2,4-dienoic acid |
| InChI | InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+ |
| InChI Key | WSWCOQWTEOXDQX-MQQKCMAXSA-N |
| Canonical SMILES | CC=CC=CC(=O)O |
| Molecular Formula | C6H8O2 |
| Wikipedia | sorbic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 112.128 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 123.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 C A g A A C C A A A A g C I A C D S C A A A A A A A A A A I C A A A A E A I B A A A A Q A A E A A A A A A A k Y 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 | 37.3 |
| Monoisotopic Mass | 112.052 |
| Exact Mass | 112.052 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9624 |
| Human Intestinal Absorption | HIA+ | 0.9923 |
| Caco-2 Permeability | Caco2+ | 0.6066 |
| P-glycoprotein Substrate | Non-substrate | 0.8364 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9822 |
| Non-inhibitor | 0.9849 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9473 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4810 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7332 |
| CYP450 2D6 Substrate | Non-substrate | 0.9515 |
| CYP450 3A4 Substrate | Non-substrate | 0.7887 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9227 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9526 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9707 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9816 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9748 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9839 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9700 |
| Non-inhibitor | 0.9893 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Carcinogens | 0.6536 |
| Fish Toxicity | High FHMT | 0.6484 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8311 |
| Honey Bee Toxicity | High HBT | 0.8227 |
| Biodegradation | Ready biodegradable | 0.8123 |
| Acute Oral Toxicity | III | 0.8675 |
| Carcinogenicity (Three-class) | Non-required | 0.7084 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.4591 | LogS |
| Caco-2 Permeability | 1.3480 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9038 | LD50, mol/kg |
| Fish Toxicity | 2.0615 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6654 | pIGC50, ug/L |
From admetSAR
Toxicity Profile
| Route of Exposure | |
|---|---|
| Mechanism of Toxicity | |
| Metabolism | |
| Toxicity Values | |
| Lethal Dose | |
| Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
| Minimum Risk Level | |
| Health Effects | |
| Treatment | |
| Reference |
|
From T3DB
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acids and conjugates |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Medium-chain fatty acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Medium-chain fatty acid - Unsaturated fatty acid - Straight chain fatty acid - 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 medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. |
From ClassyFire
Targets
- Gene Name:
- TP53
- Uniprot ID:
- P04637
- Molecular Weight:
- 43652.79 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
From T3DB