Benzocaine
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Basic Info
| FADB-China ID | C0465 |
| Substance Name | Anesthetic |
| Substance Chinese Name | 麻醉剂 |
| Molecular Name | Benzocaine |
| Molecular Chinese Name | 苯佐卡因 |
| 2D Structure | |
| CAS Number | 94-09-7 |
| PubChem CID | 2337 |
| Formula | C9H11NO2 |
| IUPAC Name | Ethyl 4-aminobenzoate |
| InChI Key | BLFLLBZGZJTVJG-UHFFFAOYSA-N |
| InChI | InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 |
| Canonical SMILES | CCOC(=O)C1=CC=C(C=C1)N |
| Isomeric SMILES | CCOC(=O)C1=CC=C(C=C1)N |
| CFM-ID 3.0 | URL Link |
| Related links | Planting/breeding, Transportation |
| Addition Purposes | Increased survival |
| Molecular Synonyms |
Benzocaine
94-09-7
Ethyl aminobenzoate
Ethyl p-aminobenzoate
Americaine
Anesthesin
Anaesthesin
Ethoform
Norcaine
Ethyl 4-aminobenzoate
|
| Data Uploader | MinQing Cai |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 165.19 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 151 |
| Monoisotopic Mass | 165.0789786 |
| Exact Mass | 165.0789786 |
| XLogP | 1.9 |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9609 |
| Human Intestinal Absorption | HIA+ | 0.9963 |
| Caco-2 Permeability | Caco2+ | 0.7814 |
| P-glycoprotein Substrate | Non-substrate | 0.8329 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9589 |
| Non-inhibitor | 0.9612 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8818 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5128 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8426 |
| CYP450 2D6 Substrate | Non-substrate | 0.7934 |
| CYP450 3A4 Substrate | Non-substrate | 0.7513 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9107 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9071 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9231 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9025 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9370 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7883 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9721 |
| Non-inhibitor | 0.9668 | |
| AMES Toxicity | Non AMES toxic | 0.8825 |
| Carcinogens | Carcinogens | 0.5130 |
| Fish Toxicity | High FHMT | 0.7229 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9508 |
| Honey Bee Toxicity | Low HBT | 0.5842 |
| Biodegradation | Ready biodegradable | 0.7718 |
| Acute Oral Toxicity | III | 0.7993 |
| Carcinogenicity (Three-class) | Non-required | 0.5528 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.4862 | LogS |
| Caco-2 Permeability | 1.4667 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.7665 | LD50, mol/kg |
| Fish Toxicity | 1.7727 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2941 | 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 | 浅析麻醉剂在水产品中的研究现状及措施 |
Potential Illegal Additives
| ID | Structure | Name | Source | PubChem Link |
|---|---|---|---|---|
Methyl 4-aminobenzoate |
FRCD |
Link |
||
Risocaine |
ToxCast & Tox21 Chemicals |
Link |
||
Isocaine |
ToxCast & Tox21 Chemicals |
Link |
||
Propane-1,3-diyl bis(4-aminobenzoate) |
FRCD |
Link |
||
Ethyl benzoate |
HPV EPA Chemicals, ToxinDB, T3DB, OpenFoodTox, ToxCast & Tox21 Chemicals |
Link |
||
Ethyl Benzoate |
HPV EPA Chemicals, ToxinDB, T3DB, OpenFoodTox, ToxCast & Tox21 Chemicals |
Link |
||
Benzoic acid, 4-nitro-, ethyl ester |
HPV EPA Chemicals |
Link |
||
Benzoic acid, 4-(dimethylamino)-, ethyl ester |
HPV EPA Chemicals, ToxCast & Tox21 Chemicals |
Link |
||
Propane-1,3-Diyl Bis(4-Aminobenzoate) |
FRCD |
Link |