BMPP
(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 | C0088 |
| Substance Name | Phthalate esters |
| Substance Chinese Name | 邻苯二甲酸酯类物质 |
| Molecular Name | BMPP |
| Molecular Chinese Name | 邻苯二甲酸二（4-甲基-2-戊基）酯 |
| 2D Structure | |
| CAS Number | 80284-77-1 |
| PubChem CID | 133434 |
| Formula | C20H16O11P2 |
| IUPAC Name | Bis(4-methyl-2-oxochromen-7-yl) phosphono phosphate |
| InChI Key | FNVBALFTMLKFEC-UHFFFAOYSA-N |
| InChI | InChI=1S/C20H16O11P2/c1-11-7-19(21)27-17-9-13(3-5-15(11)17)29-33(26,31-32(23,24)25)30-14-4-6-16-12(2)8-20(22)28-18(16)10-14/h3-10H,1-2H3,(H2,23,24,25) |
| Canonical SMILES | CC1=CC(=O)OC2=C1C=CC(=C2)OP(=O)(OC3=CC4=C(C=C3)C(=CC(=O)O4)C)OP(=O)(O)O |
| Isomeric SMILES | CC1=CC(=O)OC2=C1C=CC(=C2)OP(=O)(OC3=CC4=C(C=C3)C(=CC(=O)O4)C)OP(=O)(O)O |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Thickening |
| Molecular Synonyms |
BMPP
AC1Q6S4B
80284-77-1
AC1L32R8
Bis(4-methyl-2-oxo-chromen-7-yl) phosphono phosphate
Bis(4-methyl-2-oxochromen-7-yl) phosphono phosphate
Bis(4-methylumbelliferyl)pyrophosphate
Diphosphoric acid, P,P'-bis(4-methyl-2-oxo-2H-1-benzopyran-7-yl) ester
|
| Data Uploader | MinQing Cai |
| Update Date | Aug 02, 2019 11:06 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 494.3 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 6 |
| Complexity | 905 |
| Monoisotopic Mass | 494.01678533 |
| Exact Mass | 494.01678533 |
| XLogP | 1.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| 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+ | 0.8448 |
| Human Intestinal Absorption | HIA- | 0.6848 |
| Caco-2 Permeability | Caco2- | 0.5702 |
| P-glycoprotein Substrate | Substrate | 0.5298 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7910 |
| Non-inhibitor | 0.9482 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9281 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7515 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7508 |
| CYP450 2D6 Substrate | Non-substrate | 0.8400 |
| CYP450 3A4 Substrate | Non-substrate | 0.5751 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8146 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8187 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8975 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8480 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7354 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9087 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8902 |
| Non-inhibitor | 0.8729 | |
| AMES Toxicity | Non AMES toxic | 0.7134 |
| Carcinogens | Non-carcinogens | 0.8096 |
| Fish Toxicity | High FHMT | 0.9591 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9489 |
| Honey Bee Toxicity | High HBT | 0.7924 |
| Biodegradation | Not ready biodegradable | 0.9709 |
| Acute Oral Toxicity | III | 0.5849 |
| Carcinogenicity (Three-class) | Non-required | 0.5625 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -4.1253 | LogS |
| Caco-2 Permeability | -0.4329 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.7801 | LD50, mol/kg |
| Fish Toxicity | 0.7922 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7964 | 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) |