2,3-DIMETHYLBENZOFURAN
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | 2,3-DIMETHYLBENZOFURAN |
| CAS number: | 3782-00-1 |
| COE number: | 13074 |
| JECFA number: | 1495 |
| FEMA number: | 3535 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2018 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 86 |
| Specs Code: | M |
| Report: | TRS 1014-JECFA 86/84 |
| Specification: | FAO JECFA Monographs 22/99 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 2734646 |
| IUPAC Name | 2,3-dimethyl-1-benzofuran |
| InChI | InChI=1S/C10H10O/c1-7-8(2)11-10-6-4-3-5-9(7)10/h3-6H,1-2H3 |
| InChI Key | YGBXXWTZWLALGR-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(OC2=CC=CC=C12)C |
| Molecular Formula | C10H10O |
| Wikipedia | 2,3-dimethylbenzofuran |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 146.189 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 144.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w I A A A A A A A A A A A A A A A A A A A A S A A A A A w A A A A A A A A A E g B 8 A A A G g A A A A A A D A S A m A A y B s A A B E C I A q B S A A A C C A A k I A A I i A E G C M g M J j K E N R q C O S C k w B E I q Y e I y O C O g A A A A A A I A A A A A A A A A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 13.1 |
| Monoisotopic Mass | 146.073 |
| Exact Mass | 146.073 |
| XLogP3 | None |
| XLogP3-AA | 3.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9906 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7606 |
| P-glycoprotein Substrate | Non-substrate | 0.7120 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7683 |
| Non-inhibitor | 0.7945 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8501 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5085 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7892 |
| CYP450 2D6 Substrate | Non-substrate | 0.8421 |
| CYP450 3A4 Substrate | Non-substrate | 0.6923 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8660 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8858 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8633 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5217 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9097 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6156 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8462 |
| Non-inhibitor | 0.8995 | |
| AMES Toxicity | Non AMES toxic | 0.5441 |
| Carcinogens | Non-carcinogens | 0.8196 |
| Fish Toxicity | High FHMT | 0.5363 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9356 |
| Honey Bee Toxicity | High HBT | 0.7628 |
| Biodegradation | Not ready biodegradable | 0.6780 |
| Acute Oral Toxicity | III | 0.4509 |
| Carcinogenicity (Three-class) | Warning | 0.4537 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7805 | LogS |
| Caco-2 Permeability | 1.7060 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5706 | LD50, mol/kg |
| Fish Toxicity | 0.7101 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1127 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzofurans |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzofurans |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzofuran - Benzenoid - Heteroaromatic compound - Furan - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. |
From ClassyFire