DEP
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Basic Info
| FADB-China ID | C0068 |
| Substance Name | Phthalate esters |
| Substance Chinese Name | 邻苯二甲酸酯类物质 |
| Molecular Name | DEP |
| Molecular Chinese Name | 邻苯二甲酸二乙酯 |
| 2D Structure | |
| CAS Number | 84-66-2 |
| PubChem CID | 6781 |
| Formula | C12H14O4 |
| IUPAC Name | Diethyl benzene-1,2-dicarboxylate |
| InChI Key | FLKPEMZONWLCSK-UHFFFAOYSA-N |
| InChI | InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 |
| Canonical SMILES | CCOC(=O)C1=CC=CC=C1C(=O)OCC |
| Isomeric SMILES | CCOC(=O)C1=CC=CC=C1C(=O)OCC |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Thickening |
| Molecular Synonyms |
DIETHYL PHTHALATE
84-66-2
Ethyl phthalate
Anozol
Neantine
Phthalol
Solvanol
Diethyl o-phthalate
Palatinol A
Phthalic acid diethyl ester
|
| Data Uploader | MinQing Cai |
| Update Date | Aug 02, 2019 10:56 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 222.24 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Complexity | 223 |
| Monoisotopic Mass | 222.08920893 |
| Exact Mass | 222.08920893 |
| XLogP | 2.5 |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9230 |
| Human Intestinal Absorption | HIA+ | 0.9789 |
| Caco-2 Permeability | Caco2+ | 0.7139 |
| P-glycoprotein Substrate | Non-substrate | 0.6528 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8359 |
| Non-inhibitor | 0.9369 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8883 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9078 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8487 |
| CYP450 2D6 Substrate | Non-substrate | 0.9126 |
| CYP450 3A4 Substrate | Non-substrate | 0.7159 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5000 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7056 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9214 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7034 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9429 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5756 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9675 |
| Non-inhibitor | 0.9656 | |
| AMES Toxicity | Non AMES toxic | 0.9476 |
| Carcinogens | Non-carcinogens | 0.5538 |
| Fish Toxicity | High FHMT | 0.9447 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9786 |
| Honey Bee Toxicity | High HBT | 0.6285 |
| Biodegradation | Ready biodegradable | 0.8170 |
| Acute Oral Toxicity | IV | 0.6469 |
| Carcinogenicity (Three-class) | Non-required | 0.6602 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.5627 | LogS |
| Caco-2 Permeability | 1.0481 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.4434 | LD50, mol/kg |
| Fish Toxicity | 1.3772 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6712 | 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) |
Potential Illegal Additives
| ID | Structure | Name | Source | PubChem Link |
|---|---|---|---|---|
Monoethyl Phthalate |
ToxinDB, T3DB |
Link |
||
Phthalic acid, dimethyl ester |
ToxCast & Tox21 Chemicals, OpenFoodTox, FRCD, National Health Commission of the People's Republic of China, EPA Endocrine Screening, HPV EPA Chemicals, T3DB |
Link |
||
Dimethyl Phthalate |
ToxCast & Tox21 Chemicals, OpenFoodTox, FRCD, National Health Commission of the People's Republic of China, EPA Endocrine Screening, HPV EPA Chemicals, T3DB |
Link |
||
Monomethyl Phthalate |
National Health Commission of the People's Republic of China, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Diallyl Phthalate |
HPV EPA Chemicals, National Health Commission of the People's Republic of China, T3DB, OECD HPV Chemicals, ToxCast & Tox21 Chemicals |
Link |
||
Bis(2-Butoxyethyl) Phthalate |
FRCD |
Link |
||
Diallyl phthalate |
HPV EPA Chemicals, National Health Commission of the People's Republic of China, T3DB, OECD HPV Chemicals, ToxCast & Tox21 Chemicals |
Link |
||
Monomethyl phthalate |
National Health Commission of the People's Republic of China, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Monoethyl phthalate |
ToxinDB, T3DB |
Link |
||
Bis(2-butoxyethyl) phthalate |
FRCD |
Link |
||
Dimethyl phthalate |
ToxCast & Tox21 Chemicals, OpenFoodTox, FRCD, National Health Commission of the People's Republic of China, EPA Endocrine Screening, HPV EPA Chemicals, T3DB |
Link |