SORBIC ACID
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
Food Additives Approved by European Union:
General Information
| Chemical Names: | SORBIC ACID; (E,E)-2,4-HEXADIENOIC ACID; 2-PROPENYLACRYLIC ACID |
| CAS number: | 110-44-1 |
| JECFA number: | 1176 |
| FEMA number: | 3921 |
| INS: | 200 |
| Functional Class: |
Food Additives PRESERVATIVE |
From apps.who.int
Evaluations
| Evaluation year: | 1973 |
| ADI: | 0-25 mg/kg bw |
| Meeting: | 17 |
| Specs Code: | R (1976) |
| Comments: | As sum of sorbic acid and calcium, potassium and sodium sorbates (expressed as sorbic acid) |
| Report: | NMRS 53/TRS 539-JECFA 17/18 |
| Tox Monograph: | FAS 5/NMRS 53A-JECFA 17/121 |
| Specification: | COMPENDIUM ADDENDUM 12/FNP 52 Add. 12/68 (METALS LIMITS) (2004). FAO JECFA Monographs 1 vol.3/401 |
From apps.who.int
GSFA Provisions for SORBIC ACID
| Number | Food Category | Max Level | Notes |
|---|---|---|---|
| 14.2.7 | Aromatized alcoholic beverages (e.g. beer, wine and spirituous cooler-type beverages, low alcoholic refreshers) |
500 mg/kg | Note 224,Note 42 |
| 07.0 | Bakery wares |
1,000 mg/kg | Note 42 |
| 06.6 | Batters (e.g. for breading or batters for fish or poultry) |
2,000 mg/kg | Note 42 |
| 01.3.2 | Beverage whiteners |
200 mg/kg | Note 42 |
| 04.1.2.7 | Candied fruit |
500 mg/kg | Note 42 |
| 06.5 | Cereal and starch based desserts (e.g. rice pudding, tapioca pudding) |
1,000 mg/kg | Note 42 |
| 01.6.5 | Cheese analogues |
3,000 mg/kg | Note 3,Note 42 |
| 05.3 | Chewing gum |
1,500 mg/kg | Note 42 |
| 14.2.2 | Cider and perry |
500 mg/kg | Note 42 |
| 05.1.2 | Cocoa mixes (syrups) |
1,000 mg/kg | Note 42 |
| 05.1.3 | Cocoa-based spreads, including fillings |
1,000 mg/kg | Note XS86,Note 42 |
| 14.1.5 | Coffee, coffee substitutes, tea, herbal infusions, and other hot cereal and grain beverages, excluding cocoa |
500 mg/kg | Note 160,Note 42 |
| 14.1.2.3 | Concentrates for fruit juice |
1,000 mg/kg | Note 127,Note 91,Note 122,Note 42 |
| 14.1.3.3 | Concentrates for fruit nectar |
1,000 mg/kg | Note 127,Note 91,Note 122,Note 42 |
| 05.2 | Confectionery including hard and soft candy, nougats, etc. other than food categories 05.1, 05.3 and 05.4 |
1,500 mg/kg | Note XS309R,Note 42 |
| 09.2.4.1 | Cooked fish and fish products |
2,000 mg/kg | Note 42 |
| 04.1.2.12 | Cooked fruit |
1,200 mg/kg | Note 42 |
| 09.2.4.2 | Cooked mollusks, crustaceans, and echinoderms |
2,000 mg/kg | Note 42,Note 82 |
| 04.2.2.8 | Cooked or fried vegetables (including mushrooms and fungi, roots and tubers, pulses and legumes, and aloe vera), and seaweeds |
1,000 mg/kg | Note 221,Note 42 |
| 08.2.1.2 | Cured (including salted) and dried non-heat treated processed meat, poultry, and game products in whole pieces or cuts |
2,000 mg/kg | Note 3,Note 42 |
| 08.2.1.1 | Cured (including salted) non-heat treated processed meat, poultry, and game products in whole pieces or cuts |
200 mg/kg | Note 3,Note 42 |
| 01.7 | Dairy-based desserts (e.g. pudding, fruit or flavoured yoghurt) |
1,000 mg/kg | Note 42 |
| 05.4 | Decorations (e.g. for fine bakery wares), toppings (non-fruit) and sweet sauces |
1,000 mg/kg | Note 42 |
| 13.5 | Dietetic foods (e.g. supplementary foods for dietary use) excluding products of food categories 13.1 - 13.4 and 13.6 |
1,500 mg/kg | Note 42 |
| 13.3 | Dietetic foods intended for special medical purposes (excluding products of food category 13.1) |
1,500 mg/kg | Note 42 |
| 13.4 | Dietetic formulae for slimming purposes and weight reduction |
1,500 mg/kg | Note 42 |
| 10.2.3 | Dried and/or heat coagulated egg products |
1,000 mg/kg | Note 42 |
| 04.1.2.2 | Dried fruit |
500 mg/kg | Note 42 |
| 08.4 | Edible casings (e.g. sausage casings) |
10,000 mg/kg | Note 222,Note 42,Note 365 |
| 10.4 | Egg-based desserts (e.g. custard) |
1,000 mg/kg | Note 42 |
| 02.3 | Fat emulsions mainly of type oil-in-water, including mixed and/or flavoured products based on fat emulsions |
1,000 mg/kg | Note 42 |
| 02.2.2 | Fat spreads, dairy fat spreads and blended spreads |
2,000 mg/kg | Note 42 |
| 02.4 | Fat-based desserts excluding dairy-based dessert products of food category 01.7 |
1,000 mg/kg | Note 42 |
| 04.1.2.10 | Fermented fruit products |
1,000 mg/kg | Note 42 |
| 08.2.1.3 | Fermented non-heat treated processed meat, poultry, and game products in whole pieces or cuts |
200 mg/kg | Note 3,Note 42 |
| 12.9.1 | Fermented soybean paste (e.g., miso) |
1,000 mg/kg | Note 42 |
| 12.9.2.1 | Fermented soybean sauce |
1,000 mg/kg | Note 42 |
| 04.2.2.7 | Fermented vegetable (including mushrooms and fungi, roots and tubers, pulses and legumes, and aloe vera) and seaweed products, excluding fermented soybean products of food categories 06.8.6, 06.8.7, 12.9.1, 12.9.2.1 and 12.9.2.3 |
1,000 mg/kg | Note 42 |
| 01.1.4 | Flavoured fluid milk drinks |
1,000 mg/kg | Note 220,Note 42 |
| 13.6 | Food supplements |
2,000 mg/kg | Note 42 |
| 10.2.2 | Frozen egg products |
1,000 mg/kg | Note 42 |
| 08.2.3 | Frozen processed meat, poultry, and game products in whole pieces or cuts |
200 mg/kg | Note 3,Note 42 |
| 04.1.2.11 | Fruit fillings for pastries |
1,000 mg/kg | Note 42 |
| 04.1.2.3 | Fruit in vinegar, oil, or brine |
1,000 mg/kg | Note 42 |
| 14.1.2.1 | Fruit juice |
1,000 mg/kg | Note 91,Note 122,Note 42 |
| 14.1.3.1 | Fruit nectar |
1,000 mg/kg | Note 91,Note 122,Note 42 |
| 04.1.2.8 | Fruit preparations, including pulp, purees, fruit toppings and coconut milk |
1,000 mg/kg | Note 42 |
| 04.1.2.9 | Fruit-based desserts, including fruit-flavoured water-based desserts |
1,000 mg/kg | Note 42 |
| 04.1.2.6 | Fruit-based spreads (e.g. chutney) excluding products of food category 04.1.2.5 |
1,000 mg/kg | Note 42 |
| 14.2.3 | Grape wines |
200 mg/kg | Note 42 |
| 08.2.2 | Heat-treated processed meat, poultry, and game products in whole pieces or cuts |
200 mg/kg | Note XS97,Note 3,Note 42,Note XS96 |
| 12.2 | Herbs, spices, seasonings and condiments (e.g. seasoning for instant noodles) |
1,000 mg/kg | Note 42 |
| 05.1.5 | Imitation chocolate, chocolate substitute products |
1,500 mg/kg | Note 42 |
| 04.1.2.5 | Jams, jellies, marmelades |
1,000 mg/kg | Note 42 |
| 10.2.1 | Liquid egg products |
5,000 mg/kg | Note 42 |
| 14.2.5 | Mead |
200 mg/kg | Note 42 |
| 12.4 | Mustards |
1,000 mg/kg | Note 42 |
| 12.9.2.3 | Other soybean sauces |
1,000 mg/kg | Note 42 |
| 11.4 | Other sugars and syrups (e.g. xylose, maple syrup, sugar toppings) |
1,000 mg/kg | Note 42 |
| 06.4.3 | Pre-cooked pastas and noodles and like products |
2,000 mg/kg | Note 211,Note 42 |
| 01.6.4 | Processed cheese |
3,000 mg/kg | Note 42 |
| 08.3 | Processed comminuted meat, poultry, and game products |
1,500 mg/kg | Note XS89,Note XS88,Note 42,Note XS98 |
| 15.2 | Processed nuts, including coated nuts and nut mixtures (with e.g. dried fruit) |
1,000 mg/kg | Note 42 |
| 01.2.2 | Renneted milk (plain) |
1,000 mg/kg | Note 42 |
| 01.6.2 | Ripened cheese |
3,000 mg/kg | Note 42 |
| 12.7 | Salads (e.g. macaroni salad, potato salad) and sandwich spreads excluding cocoa- and nut-based spreads of food categories 04.2.2.5 and 05.1.3 |
1,500 mg/kg | Note 42 |
| 12.6 | Sauces and like products |
1,000 mg/kg | Note 127,Note 42 |
| 09.3 | Semi-preserved fish and fish products, including mollusks, crustaceans, and echinoderms |
1,000 mg/kg | Note 42 |
| 09.2.5 | Smoked, dried, fermented, and/or salted fish and fish products, including mollusks, crustaceans, and echinoderms |
1,000 mg/kg | Note 42 |
| 15.1 | Snacks - potato, cereal, flour or starch based (from roots and tubers, pulses and legumes) |
1,000 mg/kg | Note 42 |
| 12.5 | Soups and broths |
1,000 mg/kg | Note 339,Note 42,Note 338 |
| 11.6 | Table-top sweeteners, including those containing high-intensity sweeteners |
1,000 mg/kg | Note 192,Note 42 |
| 01.6.1 | Unripened cheese |
1,000 mg/kg | Note 42,Note 223 |
| 04.2.2.6 | Vegetable (including mushrooms and fungi, roots and tubers, pulses and legumes, and aloe vera), seaweed, and nut and seed pulps and preparations (e.g. vegetable desserts and sauces, candied vegetables) other than food category 04.2.2.5 |
1,000 mg/kg | Note 42 |
| 04.2.2.5 | Vegetable (including mushrooms and fungi, roots and tubers, pulses and legumes, and aloe vera), seaweed, and nut and seed purees and spreads (e.g., peanut butter) |
1,000 mg/kg | Note 42 |
| 04.2.2.3 | Vegetables (including mushrooms and fungi, roots and tubers, pulses and legumes, and aloe vera), and seaweeds in vinegar, oil, brine, or soybean sauce |
1,000 mg/kg | Note 42 |
| 14.1.4 | Water-based flavoured drinks, including "sport," "energy," or "electrolyte" drinks and particulated drinks |
500 mg/kg | Note 127,Note 42 |
| 01.6.3 | Whey cheese |
1,000 mg/kg | Note 42 |
| 01.6.6 | Whey protein cheese |
3,000 mg/kg | Note 42 |
| 14.2.4 | Wines (other than grape) |
500 mg/kg | Note 42 |
From www.fao.org
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