BBP
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Basic Info
| FADB-China ID | C0080 |
| Substance Name | Phthalate esters |
| Substance Chinese Name | 邻苯二甲酸酯类物质 |
| Molecular Name | BBP |
| Molecular Chinese Name | 邻苯二甲酸丁基苄基酯 |
| 2D Structure | |
| CAS Number | 85-68-7 |
| PubChem CID | 2347 |
| Formula | C19H20O4 |
| IUPAC Name | 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate |
| InChI Key | IRIAEXORFWYRCZ-UHFFFAOYSA-N |
| InChI | InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3 |
| Canonical SMILES | CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2 |
| Isomeric SMILES | CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2 |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Thickening |
| Molecular Synonyms |
BUTYL BENZYL PHTHALATE
85-68-7
Sicol
Palatinol BB
Unimoll BB
Santicizer 160
N-Butyl benzyl phthalate
Sicol 160
Benzyl butyl phthalate
Butylbenzyl phthalate
|
| Data Uploader | MinQing Cai |
| Update Date | Aug 02, 2019 11:04 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 312.4 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 9 |
| Complexity | 374 |
| Monoisotopic Mass | 312.13615912 |
| Exact Mass | 312.13615912 |
| XLogP | 4.9 |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| 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+ | 0.9348 |
| Human Intestinal Absorption | HIA+ | 0.9865 |
| Caco-2 Permeability | Caco2+ | 0.7098 |
| P-glycoprotein Substrate | Substrate | 0.5156 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5000 |
| Non-inhibitor | 0.8910 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7682 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8937 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7718 |
| CYP450 2D6 Substrate | Non-substrate | 0.8779 |
| CYP450 3A4 Substrate | Non-substrate | 0.6203 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7836 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.6392 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8676 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7626 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8656 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6180 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9293 |
| Non-inhibitor | 0.8407 | |
| AMES Toxicity | Non AMES toxic | 0.9403 |
| Carcinogens | Non-carcinogens | 0.7759 |
| Fish Toxicity | High FHMT | 0.9914 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9989 |
| Honey Bee Toxicity | Low HBT | 0.5000 |
| Biodegradation | Ready biodegradable | 0.7561 |
| Acute Oral Toxicity | III | 0.8633 |
| Carcinogenicity (Three-class) | Warning | 0.5378 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -5.5773 | LogS |
| Caco-2 Permeability | 1.1014 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.7918 | LD50, mol/kg |
| Fish Toxicity | -0.1872 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.8212 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0057 |
| Food Image |  |
| Food Name | Emulsifier food additive\Other types of food additives or foods that use emulsifiers |
| Food Chinese Name | 乳化剂类食品添加剂、使用乳化剂的其他类食品添加剂或食品 |
| Food Type | Processed food |
| References | List of non-edible substances that may be illegally added in food (sixth batch) |