Alcohol
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Basic Info
| FADB-China ID | C0026 |
| Substance Name | Industrial alcohol |
| Substance Chinese Name | 工业酒精 |
| Molecular Name | Alcohol |
| Molecular Chinese Name | 酒精 |
| 2D Structure | |
| CAS Number | 64-17-5 |
| PubChem CID | 702 |
| Formula | C2H6O |
| IUPAC Name | Ethanol |
| InChI Key | LFQSCWFLJHTTHZ-UHFFFAOYSA-N |
| InChI | InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 |
| Canonical SMILES | CCO |
| Isomeric SMILES | CCO |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Reduce cost |
| Molecular Synonyms |
Ethanol
Alcohol
Methylcarbinol
Grain alcohol
64-17-5
Ethyl hydrate
Etanol
Algrain
Ethyl alcohol
Ethyl hydroxide
|
| Data Uploader | MinQing Cai |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 46.07 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 2.8 |
| Monoisotopic Mass | 46.041864813 |
| Exact Mass | 46.041864813 |
| 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+ | 0.9539 |
| Human Intestinal Absorption | HIA+ | 0.9948 |
| Caco-2 Permeability | Caco2+ | 0.7260 |
| P-glycoprotein Substrate | Non-substrate | 0.8197 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9678 |
| Non-inhibitor | 0.9542 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9157 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6185 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7857 |
| CYP450 2D6 Substrate | Non-substrate | 0.9266 |
| CYP450 3A4 Substrate | Non-substrate | 0.8073 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7260 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9346 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9702 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9296 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9772 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9163 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9319 |
| Non-inhibitor | 0.9586 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Carcinogens | 0.7654 |
| Fish Toxicity | Low FHMT | 0.8123 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9901 |
| Honey Bee Toxicity | High HBT | 0.7896 |
| Biodegradation | Ready biodegradable | 0.9074 |
| Acute Oral Toxicity | III | 0.5323 |
| Carcinogenicity (Three-class) | Non-required | 0.5808 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | 1.0373 | LogS |
| Caco-2 Permeability | 1.3617 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.3676 | LD50, mol/kg |
| Fish Toxicity | 4.0125 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.9569 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0024 |
| Food Image |  |
| Food Name | Blending counterfeit liquor |
| Food Chinese Name | 勾兑假酒 |
| Food Type | Processed food |
| References | List of non-edible substances that may be illegally added in food (third batch) |
Potential Illegal Additives
| ID | Structure | Name | Source | PubChem Link |
|---|---|---|---|---|
Ethanol, reaction products with ammonia, distn. residues |
HPV EPA Chemicals |
Link |
||
Polyethylene glycol 3000 |
, OpenFoodTox, ToxCast & Tox21 Chemicals, FRCD, HPV EPA Chemicals, T3DB, OECD HPV Chemicals |
Link |
||
Polyethylene glycol 3350 |
, OpenFoodTox, ToxCast & Tox21 Chemicals, FRCD, HPV EPA Chemicals, T3DB, OECD HPV Chemicals |
Link |
||
Polyethylene glycol 4000 |
, OpenFoodTox, ToxCast & Tox21 Chemicals, FRCD, HPV EPA Chemicals, T3DB, OECD HPV Chemicals |
Link |
||
Polyethylene glycol 6000 |
, OpenFoodTox, ToxCast & Tox21 Chemicals, FRCD, HPV EPA Chemicals, T3DB, OECD HPV Chemicals |
Link |
||
Polyethylene glycol 8000 |
, OpenFoodTox, ToxCast & Tox21 Chemicals, FRCD, HPV EPA Chemicals, T3DB, OECD HPV Chemicals |
Link |
||
Polyethylene glycol (EO = 1-50) ethers of linear and branched primary (C8 - C22) alcohols |
, OpenFoodTox, ToxCast & Tox21 Chemicals, FRCD, HPV EPA Chemicals, T3DB, OECD HPV Chemicals |
Link |
||
Polyethylene glycol (EO =1-50) monoalkylether (linear and branched, C8-C20) sulphate, sodium salt |
, OpenFoodTox, ToxCast & Tox21 Chemicals, FRCD, HPV EPA Chemicals, T3DB, OECD HPV Chemicals |
Link |
||
Polyethylene glycol (EO=1-30, typically 5) ether of butyl-2-cyano-3-(4-hydroxyphenyl) acrylate |
, OpenFoodTox, ToxCast & Tox21 Chemicals, FRCD, HPV EPA Chemicals, T3DB, OECD HPV Chemicals |
Link |
||
Polyethylene glycol-30 dipolyhydroxystearate |
, OpenFoodTox, ToxCast & Tox21 Chemicals, FRCD, HPV EPA Chemicals, T3DB, OECD HPV Chemicals |
Link |
||
Polyethylene glycol tridecyl ether phosphate |
, OpenFoodTox, ToxCast & Tox21 Chemicals, FRCD, HPV EPA Chemicals, T3DB, OECD HPV Chemicals |
Link |
||
Polyethylene glycol 1000 |
, OpenFoodTox, ToxCast & Tox21 Chemicals, FRCD, HPV EPA Chemicals, T3DB, OECD HPV Chemicals |
Link |
||
Polyethylene glycol 200 |
, OpenFoodTox, ToxCast & Tox21 Chemicals, FRCD, HPV EPA Chemicals, T3DB, OECD HPV Chemicals |
Link |
||
Polyethylene glycol 300 |
, OpenFoodTox, ToxCast & Tox21 Chemicals, FRCD, HPV EPA Chemicals, T3DB, OECD HPV Chemicals |
Link |
||
Polyethylene glycol 600 |
, OpenFoodTox, ToxCast & Tox21 Chemicals, FRCD, HPV EPA Chemicals, T3DB, OECD HPV Chemicals |
Link |
||
Polyethylene glycol 1500 |
, OpenFoodTox, ToxCast & Tox21 Chemicals, FRCD, HPV EPA Chemicals, T3DB, OECD HPV Chemicals |
Link |
||
Polyethylene glycol 1540 |
, OpenFoodTox, ToxCast & Tox21 Chemicals, FRCD, HPV EPA Chemicals, T3DB, OECD HPV Chemicals |
Link |
||
Polyethylene glycol 10000 |
, OpenFoodTox, ToxCast & Tox21 Chemicals, FRCD, HPV EPA Chemicals, T3DB, OECD HPV Chemicals |
Link |
||
Ethylene glycol |
, OpenFoodTox, ToxCast & Tox21 Chemicals, FRCD, HPV EPA Chemicals, T3DB, OECD HPV Chemicals |
Link |
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Polyethyleneglycol |
, OpenFoodTox, ToxCast & Tox21 Chemicals, FRCD, HPV EPA Chemicals, T3DB, OECD HPV Chemicals |
Link |
||
Ethylenedioxy |
T3DB |
Link |
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Ethylene Glycol |
, OpenFoodTox, ToxCast & Tox21 Chemicals, FRCD, HPV EPA Chemicals, T3DB, OECD HPV Chemicals |
Link |
||
Antimony(Iii) Ethoxide |
FRCD, T3DB |
Link |
||
Ethylene glycol |
, OpenFoodTox, ToxCast & Tox21 Chemicals, FRCD, HPV EPA Chemicals, T3DB, OECD HPV Chemicals |
Link |
||
Ethanol, titanium(4+) salt |
HPV EPA Chemicals |
Link |
||
Ethyl, 1-hydroxy- |
FRCD |
Link |
||
Ethanol, magnesium salt |
HPV EPA Chemicals |
Link |
||
Polyethylene glycols |
, OpenFoodTox, ToxCast & Tox21 Chemicals, FRCD, HPV EPA Chemicals, T3DB, OECD HPV Chemicals |
Link |
||
Sodium ethoxide |
HPV EPA Chemicals |
Link |
||
Polyethylene glycol 400 |
, OpenFoodTox, ToxCast & Tox21 Chemicals, FRCD, HPV EPA Chemicals, T3DB, OECD HPV Chemicals |
Link |
||
Polyethylene glycol (EO=1-30, typically 5) ether of butyl 2-cyano 3-(4-hydroxy-3-methoxyphenyl) acrylate |
, OpenFoodTox, ToxCast & Tox21 Chemicals, FRCD, HPV EPA Chemicals, T3DB, OECD HPV Chemicals |
Link |
||
Polyethylene glycol 9000 |
, OpenFoodTox, ToxCast & Tox21 Chemicals, FRCD, HPV EPA Chemicals, T3DB, OECD HPV Chemicals |
Link |