TETRAHYDROFURFURYL ALCOHOL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | TETRAHYDROFURFURYL ALCOHOL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 97-99-4 |
| Regnum |
175.105 176.180 176.210 172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7360 |
| IUPAC Name | oxolan-2-ylmethanol |
| InChI | InChI=1S/C5H10O2/c6-4-5-2-1-3-7-5/h5-6H,1-4H2 |
| InChI Key | BSYVTEYKTMYBMK-UHFFFAOYSA-N |
| Canonical SMILES | C1CC(OC1)CO |
| Molecular Formula | C5H10O2 |
| Wikipedia | tetrahydrofurfuryl alcohol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 102.133 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 54.0 |
| 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 A A A A A G g A A C A A A C B S g g A I A A A A A B 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 B E A I A A A A C Q A A E A A A D A A C A 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 = = |
| Topological Polar Surface Area | 29.5 |
| Monoisotopic Mass | 102.068 |
| Exact Mass | 102.068 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9692 |
| Human Intestinal Absorption | HIA+ | 0.9718 |
| Caco-2 Permeability | Caco2- | 0.5211 |
| P-glycoprotein Substrate | Non-substrate | 0.7753 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9070 |
| Non-inhibitor | 0.5774 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6764 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6340 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8449 |
| CYP450 2D6 Substrate | Non-substrate | 0.8189 |
| CYP450 3A4 Substrate | Non-substrate | 0.7421 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8541 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7231 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9405 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7418 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9860 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8629 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7510 |
| Non-inhibitor | 0.8774 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.8510 |
| Fish Toxicity | Low FHMT | 0.9471 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5595 |
| Honey Bee Toxicity | High HBT | 0.7034 |
| Biodegradation | Ready biodegradable | 0.8633 |
| Acute Oral Toxicity | III | 0.7841 |
| Carcinogenicity (Three-class) | Danger | 0.4848 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.3142 | LogS |
| Caco-2 Permeability | 1.3290 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7859 | LD50, mol/kg |
| Fish Toxicity | 3.3972 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.0318 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Tetrahydrofurans |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Tetrahydrofurans |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Tetrahydrofuran - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. |
From ClassyFire