Narcolan
(right click,save link as to download,it is a temp file,please download as soon as possible, you can also use CTRL+S to save the whole html page)
Basic Info
| FADB-China ID | C0506 |
| Substance Name | Anesthetic |
| Substance Chinese Name | 麻醉剂 |
| Molecular Name | Narcolan |
| Molecular Chinese Name | 三溴乙醇 |
| 2D Structure | |
| CAS Number | 75-80-9 |
| PubChem CID | 6400 |
| Formula | C2H3Br3O |
| IUPAC Name | 2,2,2-tribromoethanol |
| InChI Key | YFDSDPIBEUFTMI-UHFFFAOYSA-N |
| InChI | InChI=1S/C2H3Br3O/c3-2(4,5)1-6/h6H,1H2 |
| Canonical SMILES | C(C(Br)(Br)Br)O |
| Isomeric SMILES | C(C(Br)(Br)Br)O |
| CFM-ID 3.0 | URL Link |
| Related links | Planting/breeding, Transportation |
| Addition Purposes | Increased survival |
| Molecular Synonyms |
2,2,2-Tribromoethanol
75-80-9
Tribromoethanol
Avertin
Ethobrome
Tribromethanol
Basibrol
Ethobrom
Tribromoethyl alcohol
Bromethol
|
| Data Uploader | MinQing Cai |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 282.76 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 38.5 |
| Monoisotopic Mass | 279.7734 |
| Exact Mass | 281.77135 |
| XLogP | 2.1 |
| 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+ | 0.9858 |
| Human Intestinal Absorption | HIA+ | 0.9909 |
| Caco-2 Permeability | Caco2+ | 0.6060 |
| P-glycoprotein Substrate | Non-substrate | 0.8941 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9698 |
| Non-inhibitor | 0.7881 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8949 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5584 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8374 |
| CYP450 2D6 Substrate | Non-substrate | 0.8172 |
| CYP450 3A4 Substrate | Non-substrate | 0.7702 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5654 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7979 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9457 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6343 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9366 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9030 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9630 |
| Non-inhibitor | 0.9170 | |
| AMES Toxicity | AMES toxic | 0.9550 |
| Carcinogens | Carcinogens | 0.6476 |
| Fish Toxicity | Low FHMT | 0.5567 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9780 |
| Honey Bee Toxicity | High HBT | 0.8562 |
| Biodegradation | Not ready biodegradable | 0.7175 |
| Acute Oral Toxicity | III | 0.8423 |
| Carcinogenicity (Three-class) | Non-required | 0.5252 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -0.3645 | LogS |
| Caco-2 Permeability | 1.2919 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.0537 | LD50, mol/kg |
| Fish Toxicity | 1.9193 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1160 | 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 | 鱼类麻醉剂 |
Potential Illegal Additives
| ID | Structure | Name | Source | PubChem Link |
|---|---|---|---|---|
Tribromoacetic acid |
ToxCast & Tox21 Chemicals |
Link |