(2-FURYL)-2-PROPANONE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | FURYL ACETONE |
| Chemical Names: | 1-(2-FURYL)-PROPAN-2-ONE |
| CAS number: | 6975-60-6 |
| COE number: | 13045 |
| JECFA number: | 1508 |
| FEMA number: | 2496 |
| 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 | 228583 |
| IUPAC Name | 1-(furan-2-yl)propan-2-one |
| InChI | InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3 |
| InChI Key | IQOJTGSBENZIOL-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)CC1=CC=CO1 |
| Molecular Formula | C7H8O2 |
| Wikipedia | furfuryl methyl ketone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 124.139 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 110.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M 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 A A A A A A A A A A A A B g A A A G g A A A A A A C A S g k A I y B I A A B E C I A K h S g A A C C A A k I A A I i A E G C M g M J j a M N R q C G S C k 4 B E I q Y e I y C C 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 | 30.2 |
| Monoisotopic Mass | 124.052 |
| Exact Mass | 124.052 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9955 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7226 |
| P-glycoprotein Substrate | Non-substrate | 0.7571 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8106 |
| Non-inhibitor | 0.7751 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8588 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5060 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7943 |
| CYP450 2D6 Substrate | Non-substrate | 0.8822 |
| CYP450 3A4 Substrate | Non-substrate | 0.7551 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5000 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8657 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9312 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5144 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9560 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7037 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8508 |
| Non-inhibitor | 0.9704 | |
| AMES Toxicity | Non AMES toxic | 0.8261 |
| Carcinogens | Non-carcinogens | 0.6377 |
| Fish Toxicity | Low FHMT | 0.6700 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9955 |
| Honey Bee Toxicity | High HBT | 0.6830 |
| Biodegradation | Ready biodegradable | 0.8996 |
| Acute Oral Toxicity | III | 0.7585 |
| Carcinogenicity (Three-class) | Warning | 0.4586 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.0922 | LogS |
| Caco-2 Permeability | 1.5349 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8842 | LD50, mol/kg |
| Fish Toxicity | 0.8547 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1135 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Heteroaromatic compounds |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Heteroaromatic compounds |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Heteroaromatic compound - Furan - Ketone - Oxacycle - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. |
From ClassyFire