DPP
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Basic Info
| FADB-China ID | C0070 |
| Substance Name | Phthalate esters |
| Substance Chinese Name | 邻苯二甲酸酯类物质 |
| Molecular Name | DPP |
| Molecular Chinese Name | 邻苯二甲酸二戊酯 |
| 2D Structure | |
| CAS Number | 131-18-0 |
| PubChem CID | 8561 |
| Formula | C18H26O4 |
| IUPAC Name | Dipentyl benzene-1,2-dicarboxylate |
| InChI Key | IPKKHRVROFYTEK-UHFFFAOYSA-N |
| InChI | InChI=1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3 |
| Canonical SMILES | CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCC |
| Isomeric SMILES | CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCC |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Thickening |
| Molecular Synonyms |
Dipentyl phthalate
131-18-0
Di-n-pentyl phthalate
DIAMYL PHTHALATE
Amyl phthalate
Di-n-Amyl phthalate
Di-n-pentylphthalate
Phthalic Acid Diamyl Ester
Amoil
Phthalic acid, dipentyl ester
|
| Data Uploader | MinQing Cai |
| Update Date | Aug 02, 2019 10:57 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 306.4 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 12 |
| Complexity | 295 |
| Monoisotopic Mass | 306.18310932 |
| Exact Mass | 306.18310932 |
| XLogP | 5.8 |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| 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+ | 0.9551 |
| Human Intestinal Absorption | HIA+ | 0.9729 |
| Caco-2 Permeability | Caco2+ | 0.7050 |
| P-glycoprotein Substrate | Substrate | 0.5227 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7680 |
| Non-inhibitor | 0.9367 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8473 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8844 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8510 |
| CYP450 2D6 Substrate | Non-substrate | 0.8747 |
| CYP450 3A4 Substrate | Non-substrate | 0.5910 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5738 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7801 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8297 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6076 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8748 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6249 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9288 |
| Non-inhibitor | 0.7824 | |
| AMES Toxicity | Non AMES toxic | 0.9378 |
| Carcinogens | Non-carcinogens | 0.7527 |
| Fish Toxicity | High FHMT | 0.9793 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9979 |
| Honey Bee Toxicity | High HBT | 0.5180 |
| Biodegradation | Ready biodegradable | 0.8010 |
| Acute Oral Toxicity | III | 0.5357 |
| Carcinogenicity (Three-class) | Warning | 0.5268 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -4.9880 | LogS |
| Caco-2 Permeability | 1.0510 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.2632 | LD50, mol/kg |
| Fish Toxicity | 0.2625 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.4997 | 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 |
|---|---|---|---|---|
Phthalic acid, diethyl ester |
FRCD |
Link |
||
Benzyl Butyl Phthalate |
ToxCast & Tox21 Chemicals, OpenFoodTox, National Health Commission of the People's Republic of China, EPA Endocrine Screening, HPV EPA Chemicals, T3DB, OECD HPV Chemicals, IARC Carcinogens Group 3 |
Link |
||
Diethyl Phthalate |
FRCD |
Link |
||
Benzyl butyl phthalate |
ToxCast & Tox21 Chemicals, OpenFoodTox, National Health Commission of the People's Republic of China, EPA Endocrine Screening, HPV EPA Chemicals, T3DB, OECD HPV Chemicals, IARC Carcinogens Group 3 |
Link |
||
Diethyl phthalate |
FRCD |
Link |
||
Diethylphthalate |
FRCD |
Link |
||
Butylbenzylphthalate |
ToxCast & Tox21 Chemicals, OpenFoodTox, National Health Commission of the People's Republic of China, EPA Endocrine Screening, HPV EPA Chemicals, T3DB, OECD HPV Chemicals, IARC Carcinogens Group 3 |
Link |