2,3-EPOXYDECANAL
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 102369-06-2 |
| JECFA number: | 2149 |
| FEMA number: | 4659 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2012 |
| Specs Code: | N |
| Comments: | Additional data required to complete evaluation |
| Report: | TRS 974-JECFA 76 |
| Tox Monograph: | FAS 67 JECFA 76 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 55253565 |
| IUPAC Name | 3-heptyloxirane-2-carbaldehyde |
| InChI | InChI=1S/C10H18O2/c1-2-3-4-5-6-7-9-10(8-11)12-9/h8-10H,2-7H2,1H3 |
| InChI Key | ZAYNCWQGQVRPDV-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCC1C(O1)C=O |
| Molecular Formula | C10H18O2 |
| Wikipedia | 2,3-epoxydecanal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 170.252 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 7 |
| Complexity | 134.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 K 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 | 170.131 |
| Exact Mass | 170.131 |
| XLogP3 | None |
| XLogP3-AA | 2.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.6481 |
| P-glycoprotein Substrate | Non-substrate | 0.6047 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6997 |
| Non-inhibitor | 0.6832 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8740 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.4673 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8436 |
| CYP450 2D6 Substrate | Non-substrate | 0.8275 |
| CYP450 3A4 Substrate | Non-substrate | 0.6333 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6203 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7218 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9250 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5884 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9288 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8581 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8850 |
| Non-inhibitor | 0.8657 | |
| AMES Toxicity | Non AMES toxic | 0.6813 |
| Carcinogens | Non-carcinogens | 0.6882 |
| Fish Toxicity | High FHMT | 0.6017 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9893 |
| Honey Bee Toxicity | High HBT | 0.6545 |
| Biodegradation | Ready biodegradable | 0.6094 |
| Acute Oral Toxicity | III | 0.5368 |
| Carcinogenicity (Three-class) | Non-required | 0.6435 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2054 | LogS |
| Caco-2 Permeability | 1.4324 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5590 | LD50, mol/kg |
| Fish Toxicity | 1.1663 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5126 | pIGC50, ug/L |
From admetSAR