DEHP
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Basic Info
| FADB-China ID | C0044 |
| Substance Name | Phthalate esters |
| Substance Chinese Name | 邻苯二甲酸酯类物质 |
| Molecular Name | DEHP |
| Molecular Chinese Name | 邻苯二甲酸二（2-乙基）己酯 |
| 2D Structure | |
| CAS Number | 117-81-7 |
| PubChem CID | 8343 |
| Formula | C24H38O4 |
| IUPAC Name | Bis(2-ethylhexyl) benzene-1,2-dicarboxylate |
| InChI Key | BJQHLKABXJIVAM-UHFFFAOYSA-N |
| InChI | InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 |
| Canonical SMILES | CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC |
| Isomeric SMILES | CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Thickening |
| Molecular Synonyms |
Bis(2-ethylhexyl) phthalate
117-81-7
DEHP
Di(2-ethylhexyl)phthalate
Di(2-ethylhexyl) phthalate
BIS(2-ETHYLHEXYL)PHTHALATE
Diethylhexyl phthalate
Di-sec-octyl phthalate
Octyl phthalate
Fleximel
|
| Data Uploader | MinQing Cai |
| Update Date | Aug 02, 2019 10:54 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 390.6 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 16 |
| Complexity | 394 |
| Monoisotopic Mass | 390.2770097 |
| Exact Mass | 390.2770097 |
| XLogP | 7.4 |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9383 |
| Human Intestinal Absorption | HIA+ | 0.9797 |
| Caco-2 Permeability | Caco2+ | 0.7003 |
| P-glycoprotein Substrate | Substrate | 0.5000 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7174 |
| Non-inhibitor | 0.5466 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8446 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8662 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8479 |
| CYP450 2D6 Substrate | Non-substrate | 0.8655 |
| CYP450 3A4 Substrate | Non-substrate | 0.5881 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6539 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7448 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8432 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6310 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8309 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6709 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9063 |
| Non-inhibitor | 0.7755 | |
| AMES Toxicity | Non AMES toxic | 0.9322 |
| Carcinogens | Non-carcinogens | 0.7116 |
| Fish Toxicity | High FHMT | 0.9959 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9999 |
| Honey Bee Toxicity | High HBT | 0.5816 |
| Biodegradation | Ready biodegradable | 0.6368 |
| Acute Oral Toxicity | IV | 0.7176 |
| Carcinogenicity (Three-class) | Warning | 0.5434 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -6.2807 | LogS |
| Caco-2 Permeability | 1.0128 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.0838 | LD50, mol/kg |
| Fish Toxicity | 0.2941 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 2.1076 | 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 |
|---|---|---|---|---|
Di-isononylphthalate |
HPV EPA Chemicals, T3DB, OpenFoodTox, OECD HPV Chemicals |
Link |
||
Phthalic acid, di-n-heptyl ester |
HPV EPA Chemicals, National Health Commission of the People's Republic of China, OpenFoodTox, OECD HPV Chemicals, ToxCast & Tox21 Chemicals |
Link |
||
Phthalic acid, diisobutyl ester |
FRCD |
Link |
||
Phthalic acid, diisooctyl ester |
HPV EPA Chemicals, National Health Commission of the People's Republic of China, T3DB, OpenFoodTox |
Link |
||
Phthalic acid, di-n-decyl ester |
FRCD |
Link |
||
Phthalic acid, di-n-nonyl ester |
HPV EPA Chemicals, National Health Commission of the People's Republic of China, OpenFoodTox, ToxCast & Tox21 Chemicals |
Link |
||
Phthalic acid, di-n-octadecyl ester |
National Health Commission of the People's Republic of China, OpenFoodTox |
Link |
||
Phthalic acid, di-n-octyl ester |
OpenFoodTox, ToxCast & Tox21 Chemicals, FRCD, National Health Commission of the People's Republic of China, HPV EPA Chemicals, T3DB, OECD HPV Chemicals |
Link |
||
Phthalic acid, di-n-tridecyl ester |
HPV EPA Chemicals, National Health Commission of the People's Republic of China, T3DB, OpenFoodTox, OECD HPV Chemicals |
Link |
||
Di-isodecylphthalate |
HPV EPA Chemicals, National Health Commission of the People's Republic of China, T3DB, OpenFoodTox, OECD HPV Chemicals |
Link |
||
Dibutyl Phthalate |
, OpenFoodTox, ECHA Toxic for reproduction, National Health Commission of the People's Republic of China, ToxCast & Tox21 Chemicals, EPA Endocrine Screening, HPV EPA Chemicals, T3DB, OECD HPV Chemi... |
Link |
||
Butyl Decyl Phthalate |
FRCD, National Health Commission of the People's Republic of China, T3DB |
Link |
||
Diisoheptyl Phthalate |
, National Health Commission of the People's Republic of China, T3DB |
Link |
||
Diisoundecyl Phthalate |
HPV EPA Chemicals, National Health Commission of the People's Republic of China, T3DB, OECD HPV Chemicals |
Link |
||
Di-N-Hexyl Phthalate |
HPV EPA Chemicals, National Health Commission of the People's Republic of China, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Di-N-Propyl Phthalate |
National Health Commission of the People's Republic of China, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Monoethylhexyl Phthalic Acid |
HPV EPA Chemicals, ToxinDB, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Butyl Octyl Phthalate |
FRCD |
Link |
||
Diisobutyl Phthalate |
FRCD |
Link |
||
Diisononyl Phthalate |
National Health Commission of the People's Republic of China, T3DB |
Link |
||
Diisotridecyl Phthalate |
National Health Commission of the People's Republic of China, T3DB |
Link |
||
Ditridecyl Phthalate |
HPV EPA Chemicals, National Health Commission of the People's Republic of China, T3DB, OpenFoodTox, OECD HPV Chemicals |
Link |
||
N-Octyl N-Decyl Phthalate |
FRCD, National Health Commission of the People's Republic of China, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Di(N-Octyl) Phthalate |
OpenFoodTox, ToxCast & Tox21 Chemicals, FRCD, National Health Commission of the People's Republic of China, HPV EPA Chemicals, T3DB, OECD HPV Chemicals |
Link |
||
Monobutylphthalate |
National Health Commission of the People's Republic of China, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Phthalic Acid, Decyl Pentyl Ester |
FRCD |
Link |
||
Diisodecyl Phthalate |
HPV EPA Chemicals, National Health Commission of the People's Republic of China, T3DB, OpenFoodTox, OECD HPV Chemicals |
Link |
||
Di-N-Pentyl Phthalate |
HPV EPA Chemicals, National Health Commission of the People's Republic of China, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Diundecyl Phthalate |
HPV EPA Chemicals, National Health Commission of the People's Republic of China, T3DB, OECD HPV Chemicals, ToxCast & Tox21 Chemicals |
Link |
||
Monoisobutyl Phthalic Acid |
FRCD |
Link |
||
Didecyl Phthalate |
FRCD |
Link |
||
Dodecyl Phthalate |
FRCD |
Link |
||
Bis(2-methoxyethyl) phthalate |
T3DB |
Link |
||
Butyl decyl phthalate |
FRCD, National Health Commission of the People's Republic of China, T3DB |
Link |
||
Di(n-octyl) phthalate |
OpenFoodTox, ToxCast & Tox21 Chemicals, FRCD, National Health Commission of the People's Republic of China, HPV EPA Chemicals, T3DB, OECD HPV Chemicals |
Link |
||
Diisobutyl phthalate |
FRCD |
Link |
||
Diisodecyl phthalate |
HPV EPA Chemicals, National Health Commission of the People's Republic of China, T3DB, OpenFoodTox, OECD HPV Chemicals |
Link |
||
Diisohexyl phthalate |
, National Health Commission of the People's Republic of China, T3DB |
Link |
||
Diisononyl phthalate |
National Health Commission of the People's Republic of China, T3DB |
Link |
||
Diisotridecyl phthalate |
National Health Commission of the People's Republic of China, T3DB |
Link |
||
Diisoundecyl phthalate |
HPV EPA Chemicals, National Health Commission of the People's Republic of China, T3DB, OECD HPV Chemicals |
Link |
||
Di-n-hexyl phthalate |
HPV EPA Chemicals, National Health Commission of the People's Republic of China, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Di-n-pentyl phthalate |
HPV EPA Chemicals, National Health Commission of the People's Republic of China, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Di-n-propyl phthalate |
National Health Commission of the People's Republic of China, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Ditridecyl phthalate |
HPV EPA Chemicals, National Health Commission of the People's Republic of China, T3DB, OpenFoodTox, OECD HPV Chemicals |
Link |
||
Diundecyl phthalate |
HPV EPA Chemicals, National Health Commission of the People's Republic of China, T3DB, OECD HPV Chemicals, ToxCast & Tox21 Chemicals |
Link |
||
N-Octyl n-decyl phthalate |
FRCD, National Health Commission of the People's Republic of China, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Monoisobutyl phthalic acid |
FRCD |
Link |
||
Monoethylhexyl phthalic acid |
HPV EPA Chemicals, ToxinDB, T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Di(2-propylheptyl) phthalate |
, HPV EPA Chemicals, OECD HPV Chemicals |
Link |
||
1,2-Benzenedicarboxylic acid, 1-decyl 2-dodecyl ester |
HPV EPA Chemicals |
Link |
||
1,2-Benzenedicarboxylic acid, 1-ethyl 2-(2-methylpropyl) ester |
HPV EPA Chemicals |
Link |
||
Phthalic acid, di-C7-9-branched & linear esters |
OECD HPV Chemicals |
Link |
||
Diisopentyl phthalate |
FRCD |
Link |
||
1,2-Benzenedicarboxylic acid, 1,2-diheptyl ester |
HPV EPA Chemicals, National Health Commission of the People's Republic of China, OpenFoodTox, OECD HPV Chemicals, ToxCast & Tox21 Chemicals |
Link |
||
1,2-Benzenedicarboxylic acid, di-C7-11-branched and linear alkyl esters |
HPV EPA Chemicals, ECHA Toxic for reproduction, OECD HPV Chemicals |
Link |
||
1,2-Benzenedicarboxylic acid, dinonyl ester, branched and linear |
HPV EPA Chemicals, National Health Commission of the People's Republic of China, OpenFoodTox, ToxCast & Tox21 Chemicals |
Link |
||
Di-n-nonyl phthalate |
HPV EPA Chemicals, National Health Commission of the People's Republic of China, OpenFoodTox, ToxCast & Tox21 Chemicals |
Link |
||
1,2-Benzenedicarboxylic acid, bis(2-propylheptyl) ester |
, HPV EPA Chemicals, OECD HPV Chemicals |
Link |
||
1,2-Benzenedicarboxylic acid, 1,2-didecyl ester |
FRCD |
Link |
||
1,2-bis(2-ethylhexyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate |
FRCD |
Link |
||
Bis(2-Ethylhexyl)-3,4,5,6- tetrabromophthalate (TBPH) |
HPV EPA Chemicals, , ToxCast & Tox21 Chemicals |
Link |
||
Bis(2-ethylhexyl) tetrabromophthalate |
HPV EPA Chemicals, , ToxCast & Tox21 Chemicals |
Link |
||
Di-Butylphthalate |
, OpenFoodTox, ECHA Toxic for reproduction, National Health Commission of the People's Republic of China, ToxCast & Tox21 Chemicals, EPA Endocrine Screening, HPV EPA Chemicals, T3DB, OECD HPV Chemi... |
Link |
||
Diisohexyl Phthalate |
, National Health Commission of the People's Republic of China, T3DB |
Link |
||
Diisooctyl Phthalate |
HPV EPA Chemicals, National Health Commission of the People's Republic of China, T3DB, OpenFoodTox |
Link |
||
Dibutyl phthalate |
, OpenFoodTox, ECHA Toxic for reproduction, National Health Commission of the People's Republic of China, ToxCast & Tox21 Chemicals, EPA Endocrine Screening, HPV EPA Chemicals, T3DB, OECD HPV Chemi... |
Link |
||
Diisoheptyl phthalate |
, National Health Commission of the People's Republic of China, T3DB |
Link |
||
Diisooctyl phthalate |
HPV EPA Chemicals, National Health Commission of the People's Republic of China, T3DB, OpenFoodTox |
Link |
||
Dibutylphthalate |
, OpenFoodTox, ECHA Toxic for reproduction, National Health Commission of the People's Republic of China, ToxCast & Tox21 Chemicals, EPA Endocrine Screening, HPV EPA Chemicals, T3DB, OECD HPV Chemi... |
Link |
||
Diisononyl phthalate |
HPV EPA Chemicals, T3DB, OpenFoodTox, OECD HPV 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) |