Boric acid
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Basic Info
| FADB-China ID | C0061 |
| Substance Name | Preservative |
| Substance Chinese Name | 防腐剂 |
| Molecular Name | Boric acid |
| Molecular Chinese Name | 硼酸 |
| 2D Structure | |
| CAS Number | 10043-35-3 |
| PubChem CID | 7628 |
| Formula | BH3O3 |
| IUPAC Name | Boric acid |
| InChI Key | KGBXLFKZBHKPEV-UHFFFAOYSA-N |
| InChI | InChI=1S/BH3O3/c2-1(3)4/h2-4H |
| Canonical SMILES | B(O)(O)O |
| Isomeric SMILES | B(O)(O)O |
| CFM-ID 3.0 | URL Link |
| Related links | Transportation, Processing, Circulation |
| Addition Purposes | Antiseptic |
| Molecular Synonyms |
BORIC ACID
Boracic acid
10043-35-3
Borofax
Boron hydroxide
Boron trihydroxide
Three Elephant
Boric acid (H3BO3)
Basilit B
Orthoboric acid
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 61.84 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Complexity | 8 |
| Monoisotopic Mass | 62.0175241 |
| Exact Mass | 62.0175241 |
| Formal Charge | 0 |
| Heavy Atom Count | 4 |
| 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+ | 0.9045 |
| Human Intestinal Absorption | HIA+ | 0.7927 |
| Caco-2 Permeability | Caco2- | 0.7089 |
| P-glycoprotein Substrate | Non-substrate | 0.8617 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9733 |
| Non-inhibitor | 0.9936 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9439 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6958 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7926 |
| CYP450 2D6 Substrate | Non-substrate | 0.8459 |
| CYP450 3A4 Substrate | Non-substrate | 0.7754 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9111 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9044 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9361 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9210 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9703 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9682 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8358 |
| Non-inhibitor | 0.9621 | |
| AMES Toxicity | Non AMES toxic | 0.8348 |
| Carcinogens | Carcinogens | 0.6573 |
| Fish Toxicity | Low FHMT | 0.7539 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7035 |
| Honey Bee Toxicity | High HBT | 0.7213 |
| Biodegradation | Not ready biodegradable | 0.6937 |
| Acute Oral Toxicity | III | 0.6566 |
| Carcinogenicity (Three-class) | Non-required | 0.5392 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -0.6748 | LogS |
| Caco-2 Permeability | -0.0168 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.7564 | LD50, mol/kg |
| Fish Toxicity | 2.1581 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8109 | 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 |
|---|---|---|---|---|
Borate |
ToxinDB, OpenFoodTox |
Link |
||
Aluminium(3+) Borate |
FRCD |
Link |
||
Diammonium Tetraborate |
FRCD |
Link |
||
Zinc borate |
T3DB |
Link |
||
Boric acid, sodium salt |
HPV EPA Chemicals |
Link |
||
Boric acid, potassium salt |
HPV EPA Chemicals |
Link |
||
Boric acid, aluminum salt |
FRCD |
Link |
||
Zinc borate |
HPV EPA Chemicals |
Link |