6-METHYLCOUMARIN
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 6-METHYL-2H-1-BENZOPYRAN-2-ONE, 6-METHYLBENZOPYRONE, 6-METHYL-cis-o-COUMARINIC LACTONE, 5-METHYL-2-HYDROXYPHENYLPROPENOIC ACID LACTONE |
| Chemical Names: | 6-METHYL-2H-1-BENZOPYRAN-2-ONE |
| CAS number: | 92-48-8 |
| COE number: | 579 |
| JECFA number: | 1172 |
| FEMA number: | 2699 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2003 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 24 |
| Specs Code: | N,T |
| Report: | TRS 922-JECFA 61/49 |
| Tox Monograph: | FAS 52-JECFA 61/175 |
| Specification: | COMPENDIUM ADDENDUM 11/FNP 52 Add. 11/106 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7092 |
| IUPAC Name | 6-methylchromen-2-one |
| InChI | InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3 |
| InChI Key | FXFYOPQLGGEACP-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC2=C(C=C1)OC(=O)C=C2 |
| Molecular Formula | C10H8O2 |
| Wikipedia | 6-methylcoumarin |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 160.172 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 220.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w 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 w Q A A A A A A A A A C B A A A A G g A A A A A A D A S A m A A y D o A A B A C I A i D S C A A C C A A g I A A I i A A G C M g M J i K E M R q C O i C k w B E I q Y e A w G A O I A A C A A A I A A B A A A Q A A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 160.052 |
| Exact Mass | 160.052 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9389 |
| Human Intestinal Absorption | HIA+ | 0.9949 |
| Caco-2 Permeability | Caco2+ | 0.9242 |
| P-glycoprotein Substrate | Non-substrate | 0.5914 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8102 |
| Non-inhibitor | 0.8679 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8382 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5444 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7333 |
| CYP450 2D6 Substrate | Non-substrate | 0.8957 |
| CYP450 3A4 Substrate | Non-substrate | 0.6657 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9552 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7823 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9563 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7306 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8046 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8103 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8542 |
| Non-inhibitor | 0.9423 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.9335 |
| Fish Toxicity | High FHMT | 0.6166 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9660 |
| Honey Bee Toxicity | High HBT | 0.7958 |
| Biodegradation | Not ready biodegradable | 0.5308 |
| Acute Oral Toxicity | III | 0.8415 |
| Carcinogenicity (Three-class) | Warning | 0.4933 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8277 | LogS |
| Caco-2 Permeability | 1.7440 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9474 | LD50, mol/kg |
| Fish Toxicity | 0.9934 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5112 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Coumarins and derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Coumarins and derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Coumarin - 1-benzopyran - Benzopyran - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Lactone - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). |
From ClassyFire