FURFURYL ACETATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | FURFURYL ACETATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 623-17-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 12170 |
| IUPAC Name | furan-2-ylmethyl acetate |
| InChI | InChI=1S/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3 |
| InChI Key | CKOYRRWBOKMNRG-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)OCC1=CC=CO1 |
| Molecular Formula | C7H8O3 |
| Wikipedia | furfural acetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 140.138 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 122.0 |
| 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 D I A A B E C I A K j S i A I C C A A k I A A I i A F G C M g N J j K E N R 6 C G S C k w B E K q Y a I J 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 A A A A A A A A = = |
| Topological Polar Surface Area | 39.4 |
| Monoisotopic Mass | 140.047 |
| Exact Mass | 140.047 |
| XLogP3 | None |
| XLogP3-AA | 0.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9833 |
| Human Intestinal Absorption | HIA+ | 0.9950 |
| Caco-2 Permeability | Caco2+ | 0.6157 |
| P-glycoprotein Substrate | Non-substrate | 0.6799 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7483 |
| Non-inhibitor | 0.8012 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8056 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8096 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7939 |
| CYP450 2D6 Substrate | Non-substrate | 0.8962 |
| CYP450 3A4 Substrate | Non-substrate | 0.7064 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7280 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7830 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9527 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7130 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9826 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5674 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9791 |
| Non-inhibitor | 0.9529 | |
| AMES Toxicity | AMES toxic | 0.8193 |
| Carcinogens | Non-carcinogens | 0.7601 |
| Fish Toxicity | High FHMT | 0.5690 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8375 |
| Honey Bee Toxicity | High HBT | 0.7119 |
| Biodegradation | Ready biodegradable | 0.9238 |
| Acute Oral Toxicity | III | 0.6993 |
| Carcinogenicity (Three-class) | Non-required | 0.5104 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1928 | LogS |
| Caco-2 Permeability | 0.9637 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8731 | LD50, mol/kg |
| Fish Toxicity | 1.1646 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6842 | 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 - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - 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