Propylene oxide
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Basic Info
| FADB-China ID | C0117 |
| Substance Name | Preservative |
| Substance Chinese Name | 防腐剂 |
| Molecular Name | Propylene oxide |
| Molecular Chinese Name | 氧化丙烯 |
| 2D Structure | |
| CAS Number | 75-56-9 |
| PubChem CID | 6378 |
| Formula | C3H6O |
| IUPAC Name | 2-methyloxirane |
| InChI Key | GOOHAUXETOMSMM-UHFFFAOYSA-N |
| InChI | InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3 |
| Canonical SMILES | CC1CO1 |
| Isomeric SMILES | CC1CO1 |
| CFM-ID 3.0 | URL Link |
| Related links | Transportation, Processing, Circulation |
| Addition Purposes | Antiseptic |
| Molecular Synonyms |
Propylene oxide
2-Methyloxirane
75-56-9
Methyloxirane
Epoxypropane
Propyleneoxide
Propene oxide
1,2-PROPYLENE OXIDE
1,2-Epoxypropane
Oxirane, methyl-
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
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 |
| Monoisotopic Mass | 58.041864813 |
| Exact Mass | 58.041864813 |
| XLogP | 0 |
| 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 |
ADMET
| 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 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -0.5272 | LogS |
| Caco-2 Permeability | 1.7731 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.1528 | LD50, mol/kg |
| Fish Toxicity | 2.5920 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.0788 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0058 |
| Food Image |  |
| Food Name | Pickles |
| Food Chinese Name | 渍菜（泡菜等） |
| Food Type | Processed food |
| References | List of food additives that may be easily abused in food (first batch) |
| FADB-China ID | F0060 |
| Food Image |  |
| Food Name | Fruit jelly |
| Food Chinese Name | 水果冻 |
| Food Type | Non-processed food |
| References | List of food additives that may be easily abused in food (first batch) |
| FADB-China ID | F0061 |
| Food Image |  |
| Food Name | Peptone |
| Food Chinese Name | 蛋白冻 |
| Food Type | Processed food |
| References | List of food additives that may be easily abused in food (first batch) |
| FADB-China ID | F0062 |
| Food Image |  |
| Food Name | Pastry |
| Food Chinese Name | 面点 |
| Food Type | Processed food |
| References | List of food additives that may be easily abused in food (first batch) |
| FADB-China ID | F0063 |
| Food Image |  |
| Food Name | Mooncake |
| Food Chinese Name | 月饼 |
| Food Type | Processed food |
| References | List of food additives that may be easily abused in food (first batch) |
Potential Illegal Additives
| ID | Structure | Name | Source | PubChem Link |
|---|---|---|---|---|
Poloxamer 188 |
FRCD |
Link |