2-phenoxyethanol
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Basic Info
| FADB-China ID | C0481 |
| Substance Name | Anesthetic |
| Substance Chinese Name | 麻醉剂 |
| Molecular Name | 2-phenoxyethanol |
| Molecular Chinese Name | 2-苯氧乙醇 |
| 2D Structure | |
| CAS Number | 122-99-6 |
| PubChem CID | 31236 |
| Formula | C8H10O2 |
| IUPAC Name | 2-phenoxyethanol |
| InChI Key | QCDWFXQBSFUVSP-UHFFFAOYSA-N |
| InChI | InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2 |
| Canonical SMILES | C1=CC=C(C=C1)OCCO |
| Isomeric SMILES | C1=CC=C(C=C1)OCCO |
| CFM-ID 3.0 | URL Link |
| Related links | Planting/breeding, Transportation |
| Addition Purposes | Increased survival |
| Molecular Synonyms |
2-PHENOXYETHANOL
122-99-6
Phenoxyethanol
Ethylene glycol monophenyl ether
Phenyl cellosolve
Ethanol, 2-phenoxy-
Phenoxytol
Phenoxethol
Phenoxetol
Ethylene glycol phenyl ether
|
| Data Uploader | MinQing Cai |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 138.16 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 77.3 |
| Monoisotopic Mass | 138.068079562 |
| Exact Mass | 138.068079562 |
| XLogP | 1.2 |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.8292 |
| Human Intestinal Absorption | HIA+ | 0.9834 |
| Caco-2 Permeability | Caco2+ | 0.7609 |
| P-glycoprotein Substrate | Non-substrate | 0.7000 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6856 |
| Non-inhibitor | 0.6176 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7555 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8297 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8203 |
| CYP450 2D6 Substrate | Non-substrate | 0.8053 |
| CYP450 3A4 Substrate | Non-substrate | 0.7146 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7318 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9482 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9613 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7656 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9650 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8578 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7361 |
| Non-inhibitor | 0.8449 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.8174 |
| Fish Toxicity | Low FHMT | 0.8235 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7141 |
| Honey Bee Toxicity | High HBT | 0.7444 |
| Biodegradation | Ready biodegradable | 0.8235 |
| Acute Oral Toxicity | III | 0.8740 |
| Carcinogenicity (Three-class) | Non-required | 0.5595 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -0.7728 | LogS |
| Caco-2 Permeability | 1.3422 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.0085 | LD50, mol/kg |
| Fish Toxicity | 2.4117 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6666 | 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 | 常用鱼类麻醉剂及其作用机理研究进展 |
Potential Illegal Additives
| ID | Structure | Name | Source | PubChem Link |
|---|---|---|---|---|
Phenoxyacetic acid |
FRCD |
Link |
||
Phenoxyacetic Acid |
FRCD |
Link |
||
1,4-Bis(2-Hydroxyethoxy)Benzene |
FRCD |
Link |
||
PHENOXYACETIC ACID |
FRCD |
Link |
||
Phenetole |
FRCD |
Link |
||
2,2'-(p-Phenylenedioxy)diethanol |
FRCD |
Link |
||
1,2-Diphenoxyethane |
HPV EPA Chemicals, ToxCast & Tox21 Chemicals |
Link |
||
1-Phenoxy-2-propanol |
HPV EPA Chemicals, OECD HPV Chemicals, ToxCast & Tox21 Chemicals |
Link |
||
Propylene glycol phenyl ether (beta isomer - primary alcohol) |
OECD HPV Chemicals, ToxCast & Tox21 Chemicals |
Link |