Calcium benzoate
(right click,save link as to download,it is a temp file,please download as soon as possible, you can also use CTRL+S to save the whole html page)
Basic Info
| FADB-China ID | C0066 |
| Substance Name | Preservative |
| Substance Chinese Name | 防腐剂 |
| Molecular Name | Calcium benzoate |
| Molecular Chinese Name | 苯甲酸钙 |
| 2D Structure | |
| CAS Number | None |
| PubChem CID | 2425 |
| Formula | C23H32BBr2N3O6 |
| IUPAC Name | [4,4-dibromo-1-[[1-[2-(5-oxopentanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid |
| InChI Key | UBBUVYGQLRDKJX-UHFFFAOYSA-N |
| InChI | InChI=1S/C23H32BBr2N3O6/c25-20(26)12-11-19(24(34)35)28-22(32)18-9-6-13-29(18)23(33)17(15-16-7-2-1-3-8-16)27-21(31)10-4-5-14-30/h1-3,7-8,14,17-20,34-35H,4-6,9-13,15H2,(H,27,31)(H,28,32) |
| Canonical SMILES | B(C(CCC(Br)Br)NC(=O)C1CCCN1C(=O)C(CC2=CC=CC=C2)NC(=O)CCCC=O)(O)O |
| Isomeric SMILES | B(C(CCC(Br)Br)NC(=O)C1CCCN1C(=O)C(CC2=CC=CC=C2)NC(=O)CCCC=O)(O)O |
| CFM-ID 3.0 | URL Link |
| Related links | Transportation, Processing, Circulation |
| Addition Purposes | Antiseptic |
| Molecular Synonyms |
AC1L1DNB
[4,4-dibromo-1-[[1-[2-(5-oxopentanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Aug 12, 2019 09:45 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 617.1 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 14 |
| Complexity | 709 |
| Monoisotopic Mass | 615.07509 |
| Exact Mass | 617.07304 |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| 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+ | 0.5326 |
| Human Intestinal Absorption | HIA- | 0.7444 |
| Caco-2 Permeability | Caco2- | 0.6975 |
| P-glycoprotein Substrate | Substrate | 0.6176 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8064 |
| Non-inhibitor | 0.9611 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8362 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8010 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7792 |
| CYP450 2D6 Substrate | Non-substrate | 0.8073 |
| CYP450 3A4 Substrate | Non-substrate | 0.5785 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8756 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7816 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9041 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6543 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7902 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9135 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9402 |
| Non-inhibitor | 0.6900 | |
| AMES Toxicity | Non AMES toxic | 0.6547 |
| Carcinogens | Non-carcinogens | 0.8796 |
| Fish Toxicity | High FHMT | 0.9129 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9837 |
| Honey Bee Toxicity | Low HBT | 0.8675 |
| Biodegradation | Not ready biodegradable | 0.9748 |
| Acute Oral Toxicity | III | 0.6079 |
| Carcinogenicity (Three-class) | Non-required | 0.6078 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.9704 | LogS |
| Caco-2 Permeability | -0.4502 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.3717 | LD50, mol/kg |
| Fish Toxicity | 1.6051 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4294 | 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) |