PROPYLENE OXIDE
Relevant Data
Food Additives Approved in the United States
General Information
| Chemical Names: | PROPYLENE OXIDE; 1,2-EPOXYPROPANE; METHYL OXIRANE |
| CAS number: | 75-56-9 |
| Functional Class: |
Food Additives PRESERVATIVE |
From apps.who.int
Evaluations
| Evaluation year: | 1958 |
| Meeting: | 3 |
| Specs Code: | N |
| Specification: | NMRS VOL. I-III/53; COMPENDIUM/1229; FAO JECFA Monographs 1 vol.3/199 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6378 |
| IUPAC Name | 2-methyloxirane |
| InChI | InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3 |
| InChI Key | GOOHAUXETOMSMM-UHFFFAOYSA-N |
| Canonical SMILES | CC1CO1 |
| Molecular Formula | C3H6O |
| Wikipedia | propylene oxide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 58.08 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 26.5 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B A I 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 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 | 12.5 |
| Monoisotopic Mass | 58.042 |
| Exact Mass | 58.042 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 4 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9841 |
| Human Intestinal Absorption | HIA+ | 0.9974 |
| Caco-2 Permeability | Caco2+ | 0.7120 |
| P-glycoprotein Substrate | Non-substrate | 0.7152 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9575 |
| Non-inhibitor | 0.9783 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8593 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5572 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7909 |
| CYP450 2D6 Substrate | Non-substrate | 0.8510 |
| CYP450 3A4 Substrate | Non-substrate | 0.7236 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5350 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8502 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9417 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7506 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9877 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9116 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9585 |
| Non-inhibitor | 0.9616 | |
| AMES Toxicity | AMES toxic | 0.9108 |
| Carcinogens | Non-carcinogens | 0.6037 |
| Fish Toxicity | Low FHMT | 0.8903 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9410 |
| Honey Bee Toxicity | High HBT | 0.7722 |
| Biodegradation | Ready biodegradable | 0.9117 |
| Acute Oral Toxicity | II | 0.7288 |
| Carcinogenicity (Three-class) | Warning | 0.5219 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.5272 | LogS |
| Caco-2 Permeability | 1.7731 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1528 | LD50, mol/kg |
| Fish Toxicity | 2.5920 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.0788 | 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 - Hydrocarbon derivative - Organooxygen compound - 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