XANTHAN GUM
Relevant Data
Food Additives Approved by WHO:
Food Additives Approved by European Union:
General Information
| Mainterm | XANTHAN GUM |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 11138-66-2 |
| Regnum |
176.170 177.1350 172.695 133.124 133.178 133.179 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 47932 |
| IUPAC Name | 2-(2,4-diaminophenoxy)ethanol;dihydrochloride |
| InChI | InChI=1S/C8H12N2O2.2ClH/c9-6-1-2-8(7(10)5-6)12-4-3-11;;/h1-2,5,11H,3-4,9-10H2;2*1H |
| InChI Key | VXYWXJXCQSDNHX-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=C(C=C1N)N)OCCO.Cl.Cl |
| Molecular Formula | C8H14Cl2N2O2 |
| Wikipedia | 2,4-diaminophenoxyethanol hydrochloride |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 241.112 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Complexity | 132.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B z M A A G A A A A A A A A A A A A A A A A A A A A A A A w A A A A A A A A A A A B A A A A H g A Q C A A A C A y h k A I w x o B A B g C A A C R C Q A C C C A A g I g A I i A A H b I g P N i K E 8 d u D O C D k 0 B E L 6 A e w Q A A A A E A A A A Q A E A A A g A A A C A A g A A A A A A A A A A = = |
| Topological Polar Surface Area | 81.5 |
| Monoisotopic Mass | 240.043 |
| Exact Mass | 240.043 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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 | 3 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.5619 |
| Human Intestinal Absorption | HIA+ | 0.9023 |
| Caco-2 Permeability | Caco2- | 0.5698 |
| P-glycoprotein Substrate | Non-substrate | 0.7041 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8114 |
| Inhibitor | 0.6069 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8356 |
| Distribution | ||
| Subcellular localization | Nucleus | 0.4581 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7342 |
| CYP450 2D6 Substrate | Non-substrate | 0.7700 |
| CYP450 3A4 Substrate | Non-substrate | 0.6695 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6587 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7474 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8577 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5897 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8096 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5000 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9102 |
| Non-inhibitor | 0.7199 | |
| AMES Toxicity | AMES toxic | 0.7248 |
| Carcinogens | Non-carcinogens | 0.7828 |
| Fish Toxicity | Low FHMT | 0.8483 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6876 |
| Honey Bee Toxicity | Low HBT | 0.7460 |
| Biodegradation | Not ready biodegradable | 0.9314 |
| Acute Oral Toxicity | III | 0.7238 |
| Carcinogenicity (Three-class) | Non-required | 0.6551 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9693 | LogS |
| Caco-2 Permeability | 0.9018 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2317 | LD50, mol/kg |
| Fish Toxicity | 1.5545 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0159 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenol ethers |
| Subclass | Aminophenyl ethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aminophenyl ethers |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Aminophenyl ether - Phenoxy compound - Aniline or substituted anilines - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Alcohol - Hydrocarbon derivative - Hydrochloride - Primary amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aminophenyl ethers. These are aromatic compounds that contain a phenol ether, which carries an amine group on the benzene ring. |
From ClassyFire