2,3-EPOXYHEPTANAL
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 2,3-EPOXYHEPTANAL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 58936-30-4 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 19876973 |
| IUPAC Name | 3-butyloxirane-2-carbaldehyde |
| InChI | InChI=1S/C7H12O2/c1-2-3-4-6-7(5-8)9-6/h5-7H,2-4H2,1H3 |
| InChI Key | JSGLRFSEKUNPRD-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC1C(O1)C=O |
| Molecular Formula | C7H12O2 |
| Wikipedia | 2,3-epoxyheptanal |
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 | 101.0 |
| 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 E 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 A G g A A A A A A C B S g g A I C A A A A B A A I A A g Q g A I A A A A A A A A A A A F A A A A A A B Y A A A Q C A A A E I A A A A A G I y A C 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 | 29.6 |
| Monoisotopic Mass | 128.084 |
| Exact Mass | 128.084 |
| XLogP3 | None |
| XLogP3-AA | 1.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9844 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6472 |
| P-glycoprotein Substrate | Non-substrate | 0.6499 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7052 |
| Non-inhibitor | 0.8701 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8936 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4384 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8189 |
| CYP450 2D6 Substrate | Non-substrate | 0.8424 |
| CYP450 3A4 Substrate | Non-substrate | 0.6604 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6064 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7451 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9321 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5620 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9445 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8528 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9360 |
| Non-inhibitor | 0.9544 | |
| AMES Toxicity | Non AMES toxic | 0.5285 |
| Carcinogens | Non-carcinogens | 0.6642 |
| Fish Toxicity | Low FHMT | 0.7343 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8561 |
| Honey Bee Toxicity | High HBT | 0.6837 |
| Biodegradation | Ready biodegradable | 0.8099 |
| Acute Oral Toxicity | III | 0.5746 |
| Carcinogenicity (Three-class) | Non-required | 0.5933 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1072 | LogS |
| Caco-2 Permeability | 1.6389 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9925 | LD50, mol/kg |
| Fish Toxicity | 1.7659 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3093 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Epoxides |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Epoxides |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Oxacycle - Ether - Oxirane - Dialkyl ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as epoxides. These are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms). |
From ClassyFire