3,4-Dihydrocoumarin
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 3,4-Dihydrocoumarin |
| CAS number | 119-84-6 |
| COE number | 535 |
| JECFA number | 1171 |
| Flavouring type | substances |
| FL No. | 13.009 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 660 |
| IUPAC Name | 3,4-dihydrochromen-2-one |
| InChI | InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2 |
| InChI Key | VMUXSMXIQBNMGZ-UHFFFAOYSA-N |
| Canonical SMILES | C1CC(=O)OC2=CC=CC=C21 |
| Molecular Formula | C9H8O2 |
| Wikipedia | benzodihydropyrone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 148.161 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 165.0 |
| 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 0 Q A A A A A A A A A C R A A A A G g A A A A A A D A S A m A A w 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 E G C I g M J j K E M R q C O i C k w B E I q A e I z K D O A A A A A A A I A A A A A A A A A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 148.052 |
| Exact Mass | 148.052 |
| XLogP3 | None |
| XLogP3-AA | 1.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9561 |
| Human Intestinal Absorption | HIA+ | 0.9912 |
| Caco-2 Permeability | Caco2+ | 0.8651 |
| P-glycoprotein Substrate | Non-substrate | 0.6507 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8435 |
| Non-inhibitor | 0.9343 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7965 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6089 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7792 |
| CYP450 2D6 Substrate | Non-substrate | 0.8593 |
| CYP450 3A4 Substrate | Non-substrate | 0.6183 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9107 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.8521 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9231 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8993 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9235 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8376 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8119 |
| Non-inhibitor | 0.9063 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.9583 |
| Fish Toxicity | Low FHMT | 0.5056 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8621 |
| Honey Bee Toxicity | High HBT | 0.7406 |
| Biodegradation | Ready biodegradable | 0.7033 |
| Acute Oral Toxicity | III | 0.8116 |
| Carcinogenicity (Three-class) | Warning | 0.5274 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5847 | LogS |
| Caco-2 Permeability | 1.6519 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9987 | LD50, mol/kg |
| Fish Toxicity | 1.1217 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5900 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | 3,4-dihydrocoumarins |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 3,4-dihydrocoumarins |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 3,4-dihydrocoumarin - Chromane - Benzopyran - 1-benzopyran - Benzenoid - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as 3,4-dihydrocoumarins. These are 3,4-dihydrogenated coumarins. Coumarin is a bicyclic compound that a 1-benzopyran carrying an oxo group at the 2-position. |
From ClassyFire