2,5-DIMETHYLFURAN
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2,5-DIMETHYLFURAN |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 625-86-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 12266 |
| IUPAC Name | 2,5-dimethylfuran |
| InChI | InChI=1S/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H3 |
| InChI Key | GSNUFIFRDBKVIE-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=C(O1)C |
| Molecular Formula | C6H8O |
| Wikipedia | 2,5-dimethylfuran |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 96.129 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 53.2 |
| 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 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 A k A A y B I A A B E C I A K 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 G S C k w B E I q Y e 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 A A A A A A A A = = |
| Topological Polar Surface Area | 13.1 |
| Monoisotopic Mass | 96.058 |
| Exact Mass | 96.058 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9917 |
| Human Intestinal Absorption | HIA+ | 0.9948 |
| Caco-2 Permeability | Caco2+ | 0.7398 |
| P-glycoprotein Substrate | Non-substrate | 0.7752 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9015 |
| Non-inhibitor | 0.9152 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8635 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4646 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8067 |
| CYP450 2D6 Substrate | Non-substrate | 0.8948 |
| CYP450 3A4 Substrate | Non-substrate | 0.7496 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5190 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9217 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9060 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7166 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9713 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6335 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8830 |
| Non-inhibitor | 0.9467 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.6272 |
| Fish Toxicity | Low FHMT | 0.8132 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9309 |
| Honey Bee Toxicity | High HBT | 0.7588 |
| Biodegradation | Ready biodegradable | 0.7030 |
| Acute Oral Toxicity | II | 0.5443 |
| Carcinogenicity (Three-class) | Warning | 0.4827 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2309 | LogS |
| Caco-2 Permeability | 1.5044 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1365 | LD50, mol/kg |
| Fish Toxicity | 1.9772 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4634 | pIGC50, ug/L |
From admetSAR
Toxicity Profile
| Route of Exposure | None |
|---|---|
| Mechanism of Toxicity | 2,5-Dimethylfuran plays a role in the mechanism for the neurotoxicity of hexane in humans. Together with hexane-2,5-dione and 4,5-dihydroxy-2-hexanone, it is one of the main metabolites of hexane. (Wikipedia) |
| Metabolism | None |
| Toxicity Values | None |
| Lethal Dose | None |
| Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
| Minimum Risk Level | None |
| Health Effects | None |
| Treatment | None |
| Reference |
|
From T3DB
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 - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - 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