Dodecane
General Information
| Chemical name | Dodecane |
| CAS number | 112-40-3 |
| Flavouring type | substances |
| FL No. | 01.038 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8182 |
| IUPAC Name | dodecane |
| InChI | InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3 |
| InChI Key | SNRUBQQJIBEYMU-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCCCCC |
| Molecular Formula | C12H26 |
| Wikipedia | dodecane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 170.34 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 9 |
| Complexity | 56.4 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 A G A A A A A A A C A C A A A 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 A A A I A A A A A A A A A A A A A A A E A 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 = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 170.203 |
| Exact Mass | 170.203 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9821 |
| Human Intestinal Absorption | HIA+ | 0.9921 |
| Caco-2 Permeability | Caco2+ | 0.8284 |
| P-glycoprotein Substrate | Non-substrate | 0.6915 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8985 |
| Non-inhibitor | 0.7267 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8780 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5981 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8480 |
| CYP450 2D6 Substrate | Non-substrate | 0.7762 |
| CYP450 3A4 Substrate | Non-substrate | 0.7237 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6175 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9349 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9373 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9540 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9877 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8149 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8620 |
| Non-inhibitor | 0.8109 | |
| AMES Toxicity | Non AMES toxic | 0.9965 |
| Carcinogens | Carcinogens | 0.6420 |
| Fish Toxicity | High FHMT | 0.9374 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9947 |
| Honey Bee Toxicity | High HBT | 0.7485 |
| Biodegradation | Ready biodegradable | 0.7561 |
| Acute Oral Toxicity | III | 0.6143 |
| Carcinogenicity (Three-class) | Non-required | 0.6328 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -5.1776 | LogS |
| Caco-2 Permeability | 1.3807 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3444 | LD50, mol/kg |
| Fish Toxicity | -0.7109 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3450 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Hydrocarbons |
| Class | Saturated hydrocarbons |
| Subclass | Alkanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Alkanes |
| Alternative Parents |
|
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Acyclic alkane - Alkane - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. |
From ClassyFire