ANISOLE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ANISOLE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 100-66-3 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7519 |
| IUPAC Name | anisole |
| InChI | InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3 |
| InChI Key | RDOXTESZEPMUJZ-UHFFFAOYSA-N |
| Canonical SMILES | COC1=CC=CC=C1 |
| Molecular Formula | C7H8O |
| Wikipedia | anisole |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 108.14 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 55.4 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g I 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 w A A A A A A A A A A A B A A A A G g A A A A A A C A S A k A I y B o A A B A C A A C B C A A A C C A A g I A A I i A A G C I g M J i K E M R q A M C A k w B E I q A e A Q 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 | 9.2 |
| Monoisotopic Mass | 108.058 |
| Exact Mass | 108.058 |
| 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 | 0 |
| 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+ | 0.9401 |
| Human Intestinal Absorption | HIA+ | 0.9971 |
| Caco-2 Permeability | Caco2+ | 0.8991 |
| P-glycoprotein Substrate | Non-substrate | 0.7412 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9352 |
| Non-inhibitor | 0.9731 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8232 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7654 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7766 |
| CYP450 2D6 Substrate | Non-substrate | 0.8329 |
| CYP450 3A4 Substrate | Non-substrate | 0.6586 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7172 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9566 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9569 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8114 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9712 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7740 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8038 |
| Non-inhibitor | 0.9559 | |
| AMES Toxicity | Non AMES toxic | 0.9400 |
| Carcinogens | Non-carcinogens | 0.7823 |
| Fish Toxicity | High FHMT | 0.6895 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9106 |
| Honey Bee Toxicity | High HBT | 0.8775 |
| Biodegradation | Ready biodegradable | 0.6725 |
| Acute Oral Toxicity | III | 0.8222 |
| Carcinogenicity (Three-class) | Warning | 0.5292 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7876 | LogS |
| Caco-2 Permeability | 1.5879 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7857 | LD50, mol/kg |
| Fish Toxicity | 1.8184 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1723 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenol ethers |
| Subclass | Anisoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Anisoles |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenoxy compound - Methoxybenzene - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. |
From ClassyFire