Diphenyl phthalate
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Basic Info
| FADB-China ID | C0064 |
| Substance Name | Phthalate esters |
| Substance Chinese Name | 邻苯二甲酸酯类物质 |
| Molecular Name | Diphenyl phthalate |
| Molecular Chinese Name | 邻苯二甲酸二苯酯 |
| 2D Structure | |
| CAS Number | 84-62-8 |
| PubChem CID | 6778 |
| Formula | C20H14O4 |
| IUPAC Name | Diphenyl benzene-1,2-dicarboxylate |
| InChI Key | DWNAQMUDCDVSLT-UHFFFAOYSA-N |
| InChI | InChI=1S/C20H14O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h1-14H |
| Canonical SMILES | C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2C(=O)OC3=CC=CC=C3 |
| Isomeric SMILES | C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2C(=O)OC3=CC=CC=C3 |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Thickening |
| Molecular Synonyms |
DIPHENYL PHTHALATE
84-62-8
Phenyl phthalate
Diphenylphthalate
Phthalic Acid Diphenyl Ester
Diphenyl benzene-1,2-dicarboxylate
Caswell No. 399B
UNII-BU20109XHV
1,2-Benzenedicarboxylic acid, diphenyl ester
Phthalic acid, diphenyl ester
|
| Data Uploader | MinQing Cai |
| Update Date | Aug 02, 2019 10:55 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 318.3 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Complexity | 381 |
| Monoisotopic Mass | 318.08920893 |
| Exact Mass | 318.08920893 |
| XLogP | 4.5 |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| 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+ | 0.9638 |
| Human Intestinal Absorption | HIA+ | 0.9827 |
| Caco-2 Permeability | Caco2+ | 0.6434 |
| P-glycoprotein Substrate | Non-substrate | 0.7277 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7180 |
| Non-inhibitor | 0.9297 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8609 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9292 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7878 |
| CYP450 2D6 Substrate | Non-substrate | 0.9150 |
| CYP450 3A4 Substrate | Non-substrate | 0.6835 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7872 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.6146 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9370 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6263 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9202 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5883 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9436 |
| Non-inhibitor | 0.9417 | |
| AMES Toxicity | Non AMES toxic | 0.9623 |
| Carcinogens | Non-carcinogens | 0.8647 |
| Fish Toxicity | High FHMT | 0.9849 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8820 |
| Honey Bee Toxicity | High HBT | 0.7522 |
| Biodegradation | Ready biodegradable | 0.8502 |
| Acute Oral Toxicity | IV | 0.6476 |
| Carcinogenicity (Three-class) | Non-required | 0.5538 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.6917 | LogS |
| Caco-2 Permeability | 0.6979 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.5926 | LD50, mol/kg |
| Fish Toxicity | -0.9720 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6610 | 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) |