2,4-HEPTADIEN-1-OL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| CAS number: | 33467-79-7 |
| JECFA number: | 1784 |
| FEMA number: | 4127 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2007 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 947-JECFA68/ |
| Tox Monograph: | FAS 59-JECFA68/ |
| Specification: | FAO JECFA Monographs 4-JECFA 68/ . N |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5367391 |
| IUPAC Name | (2E,4E)-hepta-2,4-dien-1-ol |
| InChI | InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h3-6,8H,2,7H2,1H3/b4-3+,6-5+ |
| InChI Key | MDRZSADXFOPYOC-VNKDHWASSA-N |
| Canonical SMILES | CCC=CC=CCO |
| Molecular Formula | C7H12O |
| Wikipedia | (2E,4E)-2,4-heptadien-1-ol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 112.172 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 82.4 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 A A A A A A A A A A G g A A C A A A C A C g g A I C A A A A A g C A A C B C A A A A A A A g A A A I C A A A A A g I F A A A A Q A A E A A A A A A I k A 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 A A = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 112.089 |
| Exact Mass | 112.089 |
| XLogP3 | None |
| XLogP3-AA | 1.5 |
| 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 | 2 |
| 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+ | 0.9548 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7410 |
| P-glycoprotein Substrate | Non-substrate | 0.7963 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9534 |
| Non-inhibitor | 0.9300 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9169 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5101 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7609 |
| CYP450 2D6 Substrate | Non-substrate | 0.9265 |
| CYP450 3A4 Substrate | Non-substrate | 0.7878 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6676 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9180 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9635 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8951 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9691 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8368 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9128 |
| Non-inhibitor | 0.9645 | |
| AMES Toxicity | Non AMES toxic | 0.6664 |
| Carcinogens | Carcinogens | 0.7650 |
| Fish Toxicity | Low FHMT | 0.5669 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9652 |
| Honey Bee Toxicity | High HBT | 0.8247 |
| Biodegradation | Ready biodegradable | 0.8117 |
| Acute Oral Toxicity | III | 0.7557 |
| Carcinogenicity (Three-class) | Non-required | 0.5868 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.3808 | LogS |
| Caco-2 Permeability | 1.4102 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6287 | LD50, mol/kg |
| Fish Toxicity | 2.8912 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.4640 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty alcohols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty alcohol - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. |
From ClassyFire