Butyl p-hydroxybenzoate
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Basic Info
| FADB-China ID | C0063 |
| Substance Name | Preservative |
| Substance Chinese Name | 防腐剂 |
| Molecular Name | Butyl p-hydroxybenzoate |
| Molecular Chinese Name | 对羟基苯甲酸丁酯 |
| 2D Structure | |
| CAS Number | 94-26-8 |
| PubChem CID | 7184 |
| Formula | C11H14O3 |
| IUPAC Name | Butyl 4-hydroxybenzoate |
| InChI Key | QFOHBWFCKVYLES-UHFFFAOYSA-N |
| InChI | InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3 |
| Canonical SMILES | CCCCOC(=O)C1=CC=C(C=C1)O |
| Isomeric SMILES | CCCCOC(=O)C1=CC=C(C=C1)O |
| CFM-ID 3.0 | URL Link |
| Related links | Transportation, Processing, Circulation |
| Addition Purposes | Antiseptic |
| Molecular Synonyms |
Butyl 4-hydroxybenzoate
BUTYLPARABEN
94-26-8
Butyl paraben
Nipabutyl
Butoben
Butyl chemosept
Butyl parasept
Butyl tegosept
Butyl p-hydroxybenzoate
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Aug 12, 2019 09:43 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 194.23 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 171 |
| Monoisotopic Mass | 194.09429431 |
| Exact Mass | 194.09429431 |
| XLogP | 3.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.8116 |
| Human Intestinal Absorption | HIA+ | 0.9961 |
| Caco-2 Permeability | Caco2+ | 0.8661 |
| P-glycoprotein Substrate | Non-substrate | 0.5612 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9250 |
| Non-inhibitor | 0.9732 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8127 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8656 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7634 |
| CYP450 2D6 Substrate | Non-substrate | 0.8728 |
| CYP450 3A4 Substrate | Non-substrate | 0.6127 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8820 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9070 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9288 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7095 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9487 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8893 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9088 |
| Non-inhibitor | 0.9287 | |
| AMES Toxicity | Non AMES toxic | 0.9594 |
| Carcinogens | Non-carcinogens | 0.8284 |
| Fish Toxicity | High FHMT | 0.8388 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9622 |
| Honey Bee Toxicity | High HBT | 0.7611 |
| Biodegradation | Ready biodegradable | 0.9212 |
| Acute Oral Toxicity | III | 0.8010 |
| Carcinogenicity (Three-class) | Non-required | 0.5938 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.7827 | LogS |
| Caco-2 Permeability | 1.2109 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.8426 | LD50, mol/kg |
| Fish Toxicity | 0.8615 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.4553 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0058 |
| Food Image |  |
| Food Name | Pickles |
| Food Chinese Name | 渍菜（泡菜等） |
| Food Type | Processed food |
| References | List of food additives that may be easily abused in food (first batch) |
| FADB-China ID | F0060 |
| Food Image |  |
| Food Name | Fruit jelly |
| Food Chinese Name | 水果冻 |
| Food Type | Non-processed food |
| References | List of food additives that may be easily abused in food (first batch) |
| FADB-China ID | F0061 |
| Food Image |  |
| Food Name | Peptone |
| Food Chinese Name | 蛋白冻 |
| Food Type | Processed food |
| References | List of food additives that may be easily abused in food (first batch) |
| FADB-China ID | F0062 |
| Food Image |  |
| Food Name | Pastry |
| Food Chinese Name | 面点 |
| Food Type | Processed food |
| References | List of food additives that may be easily abused in food (first batch) |
| FADB-China ID | F0063 |
| Food Image |  |
| Food Name | Mooncake |
| Food Chinese Name | 月饼 |
| Food Type | Processed food |
| References | List of food additives that may be easily abused in food (first batch) |
Potential Illegal Additives
| ID | Structure | Name | Source | PubChem Link |
|---|---|---|---|---|
Propylparaben |
HPV EPA Chemicals, ToxinDB, T3DB, OpenFoodTox, ToxCast & Tox21 Chemicals |
Link |
||
Propyl paraben |
HPV EPA Chemicals, ToxinDB, T3DB, OpenFoodTox, ToxCast & Tox21 Chemicals |
Link |
||
Benzyl Butyl Ether |
FRCD |
Link |
||
Pentyl Benzoate |
FRCD |
Link |
||
Ethyl 4-hydroxybenzoate |
ToxinDB, T3DB, OpenFoodTox, ToxCast & Tox21 Chemicals |
Link |
||
Ethyl paraben sodium |
ToxinDB, OpenFoodTox |
Link |
||
Ethylparaben |
ToxinDB, T3DB, OpenFoodTox, ToxCast & Tox21 Chemicals |
Link |
||
Heptyl 4-Hydroxybenzoate |
ToxinDB, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Heptyl 4-hydroxybenzoate |
ToxinDB, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Isobutylparaben |
ToxCast & Tox21 Chemicals |
Link |
||
Isopentyl benzoate |
FRCD |
Link |
||
3-Methylbut-3-enyl benzoate |
FRCD |
Link |
||
Butyl benzoate |
FRCD |
Link |
||
Pentyl benzoate |
FRCD |
Link |
||
Butyl salicylate |
FRCD |
Link |
||
Benzyl butyl ether |
FRCD |
Link |
||
Butyl anthranilate |
FRCD |
Link |
||
Propyl benzoate |
FRCD |
Link |
||
3-Methyl-3-Butenyl Benzoate |
FRCD |
Link |
||
Isopentyl Benzoate |
FRCD |
Link |
||
Propyl Benzoate |
FRCD |
Link |
||
Butyl Salicylate |
FRCD |
Link |
||
Butyl Benzoate |
FRCD |
Link |
||
BUTYL ANTHRANILATE |
FRCD |
Link |
||
ISOAMYL BENZOATE |
FRCD |
Link |
||
Butyl 4-aminobenzoate |
ToxCast & Tox21 Chemicals |
Link |
||
PROPYL BENZOATE |
FRCD |
Link |
||
Butyl Anthranilate |
FRCD |
Link |