Hexan-3,4-dione
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Hexan-3,4-dione |
| CAS number | 4437-51-8 |
| COE number | 2255 |
| JECFA number | 413 |
| Flavouring type | substances |
| FL No. | 07.077 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62539 |
| IUPAC Name | hexane-3,4-dione |
| InChI | InChI=1S/C6H10O2/c1-3-5(7)6(8)4-2/h3-4H2,1-2H3 |
| InChI Key | KVFQMAZOBTXCAZ-UHFFFAOYSA-N |
| Canonical SMILES | CCC(=O)C(=O)CC |
| Molecular Formula | C6H10O2 |
| Wikipedia | 3,4-hexanedione |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 114.144 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 91.1 |
| 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 A 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 A A A A C A S A g A A C A A A A A A A I A I A Q A A A A A A A A A A A A A A E A A A A A A B I A A A A A A A A A A A A A A A E 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 A = = |
| Topological Polar Surface Area | 34.1 |
| Monoisotopic Mass | 114.068 |
| Exact Mass | 114.068 |
| XLogP3 | None |
| XLogP3-AA | 0.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9836 |
| Human Intestinal Absorption | HIA+ | 0.9912 |
| Caco-2 Permeability | Caco2+ | 0.6527 |
| P-glycoprotein Substrate | Non-substrate | 0.7444 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6358 |
| Non-inhibitor | 0.8374 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9346 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7706 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8794 |
| CYP450 2D6 Substrate | Non-substrate | 0.8948 |
| CYP450 3A4 Substrate | Non-substrate | 0.6927 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7286 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8562 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9271 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8741 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9385 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8664 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9425 |
| Non-inhibitor | 0.8657 | |
| AMES Toxicity | Non AMES toxic | 0.5215 |
| Carcinogens | Carcinogens | 0.6992 |
| Fish Toxicity | Low FHMT | 0.8217 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7764 |
| Honey Bee Toxicity | High HBT | 0.6818 |
| Biodegradation | Ready biodegradable | 0.8285 |
| Acute Oral Toxicity | III | 0.7425 |
| Carcinogenicity (Three-class) | Non-required | 0.6850 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.2214 | LogS |
| Caco-2 Permeability | 1.0318 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4571 | LD50, mol/kg |
| Fish Toxicity | 2.9901 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3333 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones |
| Direct Parent | Alpha-diketones |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alpha-diketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha-diketones. These are organic compounds containing two ketone groups on two adjacent carbon atoms. |
From ClassyFire