ERYTHORBIC ACID
Relevant Data
Food Additives Approved by WHO:
Food Additives Approved by European Union:
General Information
| Mainterm | ERYTHORBIC ACID |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 89-65-6 |
| Regnum |
175.105 155.200 145.110 101.33 182.3041 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 54675810 |
| IUPAC Name | (2R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one |
| InChI | InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5-/m1/s1 |
| InChI Key | CIWBSHSKHKDKBQ-DUZGATOHSA-N |
| Canonical SMILES | C(C(C1C(=C(C(=O)O1)O)O)O)O |
| Molecular Formula | C6H8O6 |
| Wikipedia | erythorbic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 176.124 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 2 |
| Complexity | 232.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g O A A A A A A A A A A A A A A A A A A A A Q 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 A C A A A B g C I A A D Q C A I A A A A g I A A A C A B A A E g B F A A A I A A C U A A F w A A L I Q J 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 | 107.0 |
| Monoisotopic Mass | 176.032 |
| Exact Mass | 176.032 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 2 |
| 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+ | 0.8532 |
| Human Intestinal Absorption | HIA+ | 0.6559 |
| Caco-2 Permeability | Caco2- | 0.7710 |
| P-glycoprotein Substrate | Non-substrate | 0.6077 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9097 |
| Non-inhibitor | 0.9807 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9008 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6194 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8133 |
| CYP450 2D6 Substrate | Non-substrate | 0.8696 |
| CYP450 3A4 Substrate | Non-substrate | 0.6361 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8958 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9478 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9347 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9383 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9662 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9249 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9676 |
| Non-inhibitor | 0.9286 | |
| AMES Toxicity | Non AMES toxic | 0.8941 |
| Carcinogens | Non-carcinogens | 0.9417 |
| Fish Toxicity | Low FHMT | 0.5982 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5093 |
| Honey Bee Toxicity | High HBT | 0.7536 |
| Biodegradation | Ready biodegradable | 0.9526 |
| Acute Oral Toxicity | IV | 0.5871 |
| Carcinogenicity (Three-class) | Non-required | 0.7591 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.1081 | LogS |
| Caco-2 Permeability | -0.3148 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3059 | LD50, mol/kg |
| Fish Toxicity | 1.5598 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6529 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Dihydrofurans |
| Subclass | Furanones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Butenolides |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | 2-furanone - Vinylogous acid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - 1,2-diol - Carboxylic acid ester - Enediol - Secondary alcohol - Lactone - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - Primary alcohol - Organooxygen compound - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. |
From ClassyFire