Ether
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Basic Info
| FADB-China ID | C0469 |
| Substance Name | Anesthetic |
| Substance Chinese Name | 麻醉剂 |
| Molecular Name | Ether |
| Molecular Chinese Name | 乙醚 |
| 2D Structure | |
| CAS Number | 60-29-7 |
| PubChem CID | 3283 |
| Formula | C4H10O |
| IUPAC Name | Ethoxyethane |
| InChI Key | RTZKZFJDLAIYFH-UHFFFAOYSA-N |
| InChI | InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3 |
| Canonical SMILES | CCOCC |
| Isomeric SMILES | CCOCC |
| CFM-ID 3.0 | URL Link |
| Related links | Planting/breeding, Transportation |
| Addition Purposes | Increased survival |
| Molecular Synonyms |
DIETHYL ETHER
Ether
Ethyl ether
Ethoxyethane
Ethyl oxide
60-29-7
Aether
Pronarcol
Anesthetic ether
Diethyl oxide
|
| Data Uploader | MinQing Cai |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 74.12 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 11.1 |
| Monoisotopic Mass | 74.073164942 |
| Exact Mass | 74.073164942 |
| XLogP | 0.9 |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| 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+ | 0.9766 |
| Human Intestinal Absorption | HIA+ | 0.9967 |
| Caco-2 Permeability | Caco2+ | 0.7268 |
| P-glycoprotein Substrate | Non-substrate | 0.6370 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9278 |
| Non-inhibitor | 0.9568 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8576 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6388 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8521 |
| CYP450 2D6 Substrate | Non-substrate | 0.8724 |
| CYP450 3A4 Substrate | Non-substrate | 0.7433 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7090 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9179 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9576 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9175 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9904 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8927 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9007 |
| Non-inhibitor | 0.9304 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Carcinogens | 0.7956 |
| Fish Toxicity | High FHMT | 0.5419 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9864 |
| Honey Bee Toxicity | High HBT | 0.8204 |
| Biodegradation | Ready biodegradable | 0.5079 |
| Acute Oral Toxicity | III | 0.8693 |
| Carcinogenicity (Three-class) | Non-required | 0.5586 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -0.0458 | LogS |
| Caco-2 Permeability | 1.4193 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.4711 | LD50, mol/kg |
| Fish Toxicity | 3.2831 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.3848 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0141 |
| Food Image |  |
| Food Name | Aquatic products |
| Food Chinese Name | 水产品 |
| Food Type | Processed food |
| References | 浅析麻醉剂在水产品中的研究现状及措施 |