2,3-HEPTANEDIONE
Relevant Data
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2,3-HEPTANEDIONE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 96-04-8 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 60983 |
| IUPAC Name | heptane-2,3-dione |
| InChI | InChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H3 |
| InChI Key | FJPGAMCQJNLTJC-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC(=O)C(=O)C |
| Molecular Formula | C7H12O2 |
| Wikipedia | 2,3-heptanedione |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 128.171 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 116.0 |
| 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 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 I 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 | 34.1 |
| Monoisotopic Mass | 128.084 |
| Exact Mass | 128.084 |
| XLogP3 | None |
| XLogP3-AA | 1.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9904 |
| Human Intestinal Absorption | HIA+ | 0.9924 |
| Caco-2 Permeability | Caco2+ | 0.7701 |
| P-glycoprotein Substrate | Non-substrate | 0.7095 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6537 |
| Non-inhibitor | 0.7473 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9040 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6058 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8638 |
| CYP450 2D6 Substrate | Non-substrate | 0.8600 |
| CYP450 3A4 Substrate | Non-substrate | 0.6308 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5122 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9200 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9311 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9138 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9740 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9153 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9375 |
| Non-inhibitor | 0.8756 | |
| AMES Toxicity | Non AMES toxic | 0.9254 |
| Carcinogens | Carcinogens | 0.5975 |
| Fish Toxicity | Low FHMT | 0.7713 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5314 |
| Honey Bee Toxicity | High HBT | 0.6502 |
| Biodegradation | Ready biodegradable | 0.9547 |
| Acute Oral Toxicity | III | 0.8223 |
| Carcinogenicity (Three-class) | Non-required | 0.7415 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.5343 | LogS |
| Caco-2 Permeability | 1.3037 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3895 | LD50, mol/kg |
| Fish Toxicity | 2.3959 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8483 | 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