Ethylene oxide
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Basic Info
| FADB-China ID | C0092 |
| Substance Name | Preservative |
| Substance Chinese Name | 防腐剂 |
| Molecular Name | Ethylene oxide |
| Molecular Chinese Name | 环氧乙烷 |
| 2D Structure | |
| CAS Number | 75-21-8 |
| PubChem CID | 6354 |
| Formula | C2H4O |
| IUPAC Name | Oxirane |
| InChI Key | IAYPIBMASNFSPL-UHFFFAOYSA-N |
| InChI | InChI=1S/C2H4O/c1-2-3-1/h1-2H2 |
| Canonical SMILES | C1CO1 |
| Isomeric SMILES | C1CO1 |
| CFM-ID 3.0 | URL Link |
| Related links | Transportation, Processing, Circulation |
| Addition Purposes | Antiseptic |
| Molecular Synonyms |
Oxirane
ETHYLENE OXIDE
Epoxyethane
1,2-Epoxyethane
75-21-8
Oxacyclopropane
Dimethylene oxide
Amprolene
Anprolene
Ethene oxide
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 44.05 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 10.3 |
| Monoisotopic Mass | 44.026214749 |
| Exact Mass | 44.026214749 |
| XLogP | -0.1 |
| 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 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9843 |
| Human Intestinal Absorption | HIA+ | 0.9927 |
| Caco-2 Permeability | Caco2+ | 0.6925 |
| P-glycoprotein Substrate | Non-substrate | 0.7751 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9770 |
| Non-inhibitor | 0.9887 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8536 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6046 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8278 |
| CYP450 2D6 Substrate | Non-substrate | 0.8788 |
| CYP450 3A4 Substrate | Non-substrate | 0.7756 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6504 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8496 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9507 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7836 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9899 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9308 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9165 |
| Non-inhibitor | 0.9732 | |
| AMES Toxicity | AMES toxic | 0.9415 |
| Carcinogens | Non-carcinogens | 0.6668 |
| Fish Toxicity | Low FHMT | 0.9712 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8524 |
| Honey Bee Toxicity | High HBT | 0.7481 |
| Biodegradation | Ready biodegradable | 0.8194 |
| Acute Oral Toxicity | II | 0.7313 |
| Carcinogenicity (Three-class) | Warning | 0.5215 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | 0.0900 | LogS |
| Caco-2 Permeability | 1.8709 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.7557 | LD50, mol/kg |
| Fish Toxicity | 2.8540 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.2076 | 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) |