PROPANE
Relevant Data
Food Additives Approved in the United States
Food Additives Approved by European Union:
General Information
| Chemical Names: | PROPANE |
| CAS number: | 74-98-6 |
| INS: | 944 |
| Functional Class: |
Food Additives EXTRACTION_SOLVENT PROPELLANT |
From apps.who.int
Evaluations
| Evaluation year: | 1979 |
| ADI: | NOT SPECIFIED |
| Meeting: | 23 |
| Specs Code: | O |
| Report: | TRS 648-JECFA 23/23 |
| Tox Monograph: | NOT PREPARED |
| Specification: | NOT PREPARED |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6334 |
| IUPAC Name | propane |
| InChI | InChI=1S/C3H8/c1-3-2/h3H2,1-2H3 |
| InChI Key | ATUOYWHBWRKTHZ-UHFFFAOYSA-N |
| Canonical SMILES | CCC |
| Molecular Formula | CH3CH2CH3 |
| Wikipedia | propane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 44.097 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 0 |
| Complexity | 0.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B 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 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 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 A A A A A A A A = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 44.063 |
| Exact Mass | 44.063 |
| XLogP3 | None |
| XLogP3-AA | 1.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 3 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9718 |
| Human Intestinal Absorption | HIA+ | 0.9938 |
| Caco-2 Permeability | Caco2+ | 0.7516 |
| P-glycoprotein Substrate | Non-substrate | 0.7875 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9420 |
| Non-inhibitor | 0.9619 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9307 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5652 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8395 |
| CYP450 2D6 Substrate | Non-substrate | 0.8462 |
| CYP450 3A4 Substrate | Non-substrate | 0.7448 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8488 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9193 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9472 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9459 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9834 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8457 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9623 |
| Non-inhibitor | 0.9518 | |
| AMES Toxicity | Non AMES toxic | 0.9927 |
| Carcinogens | Carcinogens | 0.7992 |
| Fish Toxicity | High FHMT | 0.7199 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7935 |
| Honey Bee Toxicity | High HBT | 0.8290 |
| Biodegradation | Ready biodegradable | 0.5649 |
| Acute Oral Toxicity | IV | 0.5027 |
| Carcinogenicity (Three-class) | Non-required | 0.4881 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0024 | LogS |
| Caco-2 Permeability | 1.4993 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.0021 | LD50, mol/kg |
| Fish Toxicity | 2.1843 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8942 | 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