Urethane
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Basic Info
| FADB-China ID | C0497 |
| Substance Name | Anesthetic |
| Substance Chinese Name | 麻醉剂 |
| Molecular Name | Urethane |
| Molecular Chinese Name | 尿烷 |
| 2D Structure | |
| CAS Number | 51-79-6 |
| PubChem CID | 5641 |
| Formula | C3H7NO2 |
| IUPAC Name | Ethyl carbamate |
| InChI Key | JOYRKODLDBILNP-UHFFFAOYSA-N |
| InChI | InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5) |
| Canonical SMILES | CCOC(=O)N |
| Isomeric SMILES | CCOC(=O)N |
| CFM-ID 3.0 | URL Link |
| Related links | Planting/breeding, Transportation |
| Addition Purposes | Increased survival |
| Molecular Synonyms |
Urethane
ETHYL CARBAMATE
51-79-6
Urethan
Carbamic acid ethyl ester
Ethyl urethane
Carbamic acid, ethyl ester
Ethylcarbamate
Ethylurethane
Pracarbamine
|
| Data Uploader | MinQing Cai |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 89.09 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 52.8 |
| Monoisotopic Mass | 89.047678469 |
| Exact Mass | 89.047678469 |
| XLogP | -0.2 |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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+ | 0.9922 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5160 |
| P-glycoprotein Substrate | Non-substrate | 0.8920 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9593 |
| Non-inhibitor | 0.9677 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9397 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5079 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8579 |
| CYP450 2D6 Substrate | Non-substrate | 0.7888 |
| CYP450 3A4 Substrate | Non-substrate | 0.7321 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5553 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9306 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9168 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9537 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9765 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9452 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9864 |
| Non-inhibitor | 0.9783 | |
| AMES Toxicity | AMES toxic | 0.7773 |
| Carcinogens | Non-carcinogens | 0.6285 |
| Fish Toxicity | Low FHMT | 0.7131 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9002 |
| Honey Bee Toxicity | High HBT | 0.7091 |
| Biodegradation | Ready biodegradable | 0.6313 |
| Acute Oral Toxicity | III | 0.7994 |
| Carcinogenicity (Three-class) | Warning | 0.5901 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | 0.7872 | LogS |
| Caco-2 Permeability | 1.2650 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.6607 | LD50, mol/kg |
| Fish Toxicity | 3.5947 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.5249 | 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 | 鱼用麻醉剂安全性研究进展 |