DINP
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Basic Info
| FADB-China ID | C0062 |
| Substance Name | Phthalate esters |
| Substance Chinese Name | 邻苯二甲酸酯类物质 |
| Molecular Name | DINP |
| Molecular Chinese Name | 邻苯二甲酸二异壬酯 |
| 2D Structure | |
| CAS Number | 28553-12-0 |
| PubChem CID | 590836 |
| Formula | C26H42O4 |
| IUPAC Name | Bis(7-methyloctyl) benzene-1,2-dicarboxylate |
| InChI Key | HBGGXOJOCNVPFY-UHFFFAOYSA-N |
| InChI | InChI=1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3 |
| Canonical SMILES | CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C |
| Isomeric SMILES | CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Thickening |
| Molecular Synonyms |
DIISONONYL PHTHALATE
28553-12-0
20548-62-3
Bis(7-methyloctyl) benzene-1,2-dicarboxylate
Bis(7-methyloctyl) phthalate
DINP branched
CHEBI:35459
HBGGXOJOCNVPFY-UHFFFAOYSA-N
Diisononyl phthalate, technical grade
1,2-Benzenedicarboxylic acid, diisononyl ester
|
| Data Uploader | MinQing Cai |
| Update Date | Aug 02, 2019 10:55 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 418.6 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 18 |
| Complexity | 416 |
| Monoisotopic Mass | 418.30830983 |
| Exact Mass | 418.30830983 |
| XLogP | 9.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| 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+ | 0.9270 |
| Human Intestinal Absorption | HIA+ | 0.9547 |
| Caco-2 Permeability | Caco2+ | 0.6810 |
| P-glycoprotein Substrate | Non-substrate | 0.5117 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7375 |
| Non-inhibitor | 0.6907 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8189 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9107 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8328 |
| CYP450 2D6 Substrate | Non-substrate | 0.8727 |
| CYP450 3A4 Substrate | Non-substrate | 0.5000 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7392 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7591 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8986 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7283 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7913 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8125 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9078 |
| Non-inhibitor | 0.8010 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.7411 |
| Fish Toxicity | High FHMT | 0.9962 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9999 |
| Honey Bee Toxicity | High HBT | 0.5694 |
| Biodegradation | Ready biodegradable | 0.5383 |
| Acute Oral Toxicity | IV | 0.7863 |
| Carcinogenicity (Three-class) | Warning | 0.5066 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -6.5776 | LogS |
| Caco-2 Permeability | 1.0364 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.1979 | LD50, mol/kg |
| Fish Toxicity | -0.0759 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 2.1100 | 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, Dicyclohexyl ester |
HPV EPA Chemicals, National Health Commission of the People's Republic of China, T3DB, OpenFoodTox, ToxCast & Tox21 Chemicals |
Link |
||
Phthalic acid, bis (2-methoxyethyl) ester |
National Health Commission of the People's Republic of China, OpenFoodTox, OECD HPV Chemicals, ToxCast & Tox21 Chemicals |
Link |
||
Di(2-Ethylhexyl)Phthalate |
IARC Carcinogens General, ToxCast & Tox21 Chemicals, OpenFoodTox, IARC Carcinogens Group 2B, National Health Commission of the People's Republic of China, EPA Endocrine Screening, HPV EPA Chemicals... |
Link |
||
Dicyclohexyl Phthalate |
HPV EPA Chemicals, National Health Commission of the People's Republic of China, T3DB, OpenFoodTox, ToxCast & Tox21 Chemicals |
Link |
||
DMEP |
National Health Commission of the People's Republic of China, OpenFoodTox, OECD HPV Chemicals, ToxCast & Tox21 Chemicals |
Link |
||
Butyl Cyclohexyl Phthalate |
National Health Commission of the People's Republic of China, T3DB |
Link |
||
Di(2-ethylhexyl)phthalate |
IARC Carcinogens General, ToxCast & Tox21 Chemicals, OpenFoodTox, IARC Carcinogens Group 2B, National Health Commission of the People's Republic of China, EPA Endocrine Screening, HPV EPA Chemicals... |
Link |
||
Butyl cyclohexyl phthalate |
National Health Commission of the People's Republic of China, T3DB |
Link |
||
Dicyclohexyl phthalate |
HPV EPA Chemicals, National Health Commission of the People's Republic of China, T3DB, OpenFoodTox, ToxCast & Tox21 Chemicals |
Link |
||
1,2-Benzenedicarboxylic acid, bis(2-methoxyethyl) ester (Di(methoxyethyl)phthalate) |
National Health Commission of the People's Republic of China, OpenFoodTox, OECD HPV Chemicals, ToxCast & Tox21 Chemicals |
Link |
||
Bis(2-ethylhexyl)phthalate |
IARC Carcinogens General, ToxCast & Tox21 Chemicals, OpenFoodTox, IARC Carcinogens Group 2B, National Health Commission of the People's Republic of China, EPA Endocrine Screening, HPV EPA Chemicals... |
Link |
References
| Title | DOI/PubMed/ISSN |
|---|---|
| Adverse child health impacts resulting from food adulterations in the Greater China Region. | 28466508 |
| List of non-edible substances that may be illegally added in food (sixth batch) |