DMP
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Basic Info
| FADB-China ID | C0067 |
| Substance Name | Phthalate esters |
| Substance Chinese Name | 邻苯二甲酸酯类物质 |
| Molecular Name | DMP |
| Molecular Chinese Name | 邻苯二甲酸二甲酯 |
| 2D Structure | |
| CAS Number | 131-11-3 |
| PubChem CID | 8554 |
| Formula | C10H10O4 |
| IUPAC Name | Dimethyl benzene-1,2-dicarboxylate |
| InChI Key | NIQCNGHVCWTJSM-UHFFFAOYSA-N |
| InChI | InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3 |
| Canonical SMILES | COC(=O)C1=CC=CC=C1C(=O)OC |
| Isomeric SMILES | COC(=O)C1=CC=CC=C1C(=O)OC |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Thickening |
| Molecular Synonyms |
Dimethyl phthalate
131-11-3
Fermine
Solvanom
Avolin
DIMETHYLPHTHALATE
Solvarone
Phthalic acid dimethyl ester
Mipax
Palatinol M
|
| Data Uploader | MinQing Cai |
| Update Date | Aug 02, 2019 10:56 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 194.18 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Complexity | 200 |
| Monoisotopic Mass | 194.0579088 |
| Exact Mass | 194.0579088 |
| XLogP | 1.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9589 |
| Human Intestinal Absorption | HIA+ | 0.9606 |
| Caco-2 Permeability | Caco2+ | 0.7386 |
| P-glycoprotein Substrate | Non-substrate | 0.7362 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8855 |
| Non-inhibitor | 0.9475 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9177 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8922 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8201 |
| CYP450 2D6 Substrate | Non-substrate | 0.9200 |
| CYP450 3A4 Substrate | Non-substrate | 0.6987 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7167 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9469 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9619 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9118 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9692 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8348 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9782 |
| Non-inhibitor | 0.9813 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.7128 |
| Fish Toxicity | High FHMT | 0.9204 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7447 |
| Honey Bee Toxicity | High HBT | 0.6715 |
| Biodegradation | Ready biodegradable | 0.8166 |
| Acute Oral Toxicity | IV | 0.6310 |
| Carcinogenicity (Three-class) | Non-required | 0.7409 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -1.7226 | LogS |
| Caco-2 Permeability | 1.1432 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.4877 | LD50, mol/kg |
| Fish Toxicity | 1.1596 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1717 | 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) |