Edetic acid
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Basic Info
| FADB-China ID | C0071 |
| Substance Name | Preservative |
| Substance Chinese Name | 防腐剂 |
| Molecular Name | Edetic acid |
| Molecular Chinese Name | 乙二胺四乙酸 |
| 2D Structure | |
| CAS Number | 60-00-4 |
| PubChem CID | 6049 |
| Formula | C10H16N2O8 |
| IUPAC Name | 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid |
| InChI Key | KCXVZYZYPLLWCC-UHFFFAOYSA-N |
| InChI | InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) |
| Canonical SMILES | C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O |
| Isomeric SMILES | C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O |
| CFM-ID 3.0 | URL Link |
| Related links | Transportation, Processing, Circulation |
| Addition Purposes | Antiseptic |
| Molecular Synonyms |
EDTA
Edetic acid
60-00-4
Edathamil
Versene
Endrate
Havidote
Titriplex
EDTA acid
Ethylenediaminetetraacetic acid
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 292.24 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 11 |
| Complexity | 316 |
| Monoisotopic Mass | 292.09066548 |
| Exact Mass | 292.09066548 |
| XLogP | -5.9 |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| 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- | 0.7126 |
| Human Intestinal Absorption | HIA- | 0.8668 |
| Caco-2 Permeability | Caco2- | 0.5739 |
| P-glycoprotein Substrate | Substrate | 0.6377 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9296 |
| Non-inhibitor | 0.9720 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8473 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7251 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8457 |
| CYP450 2D6 Substrate | Non-substrate | 0.8271 |
| CYP450 3A4 Substrate | Non-substrate | 0.7616 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8959 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9225 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9306 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9174 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9288 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9891 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8158 |
| Non-inhibitor | 0.9341 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.7715 |
| Fish Toxicity | Low FHMT | 0.6800 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9819 |
| Honey Bee Toxicity | Low HBT | 0.7468 |
| Biodegradation | Not ready biodegradable | 0.8307 |
| Acute Oral Toxicity | III | 0.8020 |
| Carcinogenicity (Three-class) | Non-required | 0.6954 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -0.6029 | LogS |
| Caco-2 Permeability | 0.3703 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.8974 | LD50, mol/kg |
| Fish Toxicity | 2.8902 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7155 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0058 |
| Food Image |  |
| Food Name | Pickles |
| Food Chinese Name | 渍菜（泡菜等） |
| Food Type | Processed food |
| References | List of food additives that may be easily abused in food (first batch) |
| FADB-China ID | F0060 |
| Food Image |  |
| Food Name | Fruit jelly |
| Food Chinese Name | 水果冻 |
| Food Type | Non-processed food |
| References | List of food additives that may be easily abused in food (first batch) |
| FADB-China ID | F0061 |
| Food Image |  |
| Food Name | Peptone |
| Food Chinese Name | 蛋白冻 |
| Food Type | Processed food |
| References | List of food additives that may be easily abused in food (first batch) |
| FADB-China ID | F0062 |
| Food Image |  |
| Food Name | Pastry |
| Food Chinese Name | 面点 |
| Food Type | Processed food |
| References | List of food additives that may be easily abused in food (first batch) |
| FADB-China ID | F0063 |
| Food Image |  |
| Food Name | Mooncake |
| Food Chinese Name | 月饼 |
| Food Type | Processed food |
| References | List of food additives that may be easily abused in food (first batch) |
Potential Illegal Additives
| ID | Structure | Name | Source | PubChem Link |
|---|---|---|---|---|
Ferric sodium EDTA trihydrate |
OpenFoodTox |
Link |
||
Monosodium Edetate |
FRCD |
Link |
||
Trimethylenediaminetetraacetic acid |
HPV EPA Chemicals, OECD HPV Chemicals, ToxCast & Tox21 Chemicals |
Link |
||
Diethylenetriaminepentaacetic acid |
HPV EPA Chemicals, CAC Veterinary Drug, ToxCast & Tox21 Chemicals |
Link |
||
Ferric sodium EDTA anhydrous |
FRCD |
Link |
||
Calcium disodium EDTA |
OpenFoodTox |
Link |
||
Heedta |
CAC Veterinary Drug |
Link |
||
Tetraxetan |
CAC Veterinary Drug |
Link |
||
Calcium disodium EDTA |
CAC Veterinary Drug |
Link |
||
Dicobalt Edetate |
IARC Carcinogens Group 2B, T3DB, FRCD |
Link |
||
Edetate Disodium |
FRCD |
Link |
||
Sodium Edetate |
FRCD |
Link |
||
Edta Iron Disodium Salt |
FRCD |
Link |
||
Ferric Versenate |
FRCD |
Link |
||
Edetate Tripotassium |
FRCD |
Link |
||
139-89-9 |
FRCD |
Link |
||
Tetrapotassium Edta |
FRCD |
Link |
||
Sodium ferric EDTA |
FRCD |
Link |
||
Sodium Feredetate |
FRCD |
Link |
||
Pentasodium Dtpa |
FRCD |
Link |
||
Dicobalt edetate |
IARC Carcinogens Group 2B, T3DB, FRCD |
Link |
||
EDTA, TETRASODIUM |
FRCD |
Link |
||
ETHYLENEDIAMINETETRAACETIC ACID DISODIUM SALT |
HPV EPA Chemicals |
Link |
||
Glycine, N-[2-[bis(carboxymethyl)amino]ethyl]-N-( 2-hydroxyethyl)-, sodium salt (1:2) |
HPV EPA Chemicals |
Link |
||
Sodium hydrogen ferric diethylenetriaminepentacetate |
HPV EPA Chemicals |
Link |
||
Magnesate(2-), [[N,N'-1,2-ethanediylbis[N-[(carboxy-.kappa.O)methyl]glycinato-.kappa.N,.kappa.O]](4-)]-, disodium, (OC-6-21)- |
HPV EPA Chemicals |
Link |
||
Glycine, N,N'-1,2-ethanediylbis[N-(carboxymethyl)-, tetraammonium salt |
HPV EPA Chemicals, OECD HPV Chemicals |
Link |
||
Ferrous sodium HEDTA |
HPV EPA Chemicals, OECD HPV Chemicals |
Link |
||
Glycine, N-(carboxymethyl)-N-[2-[(carboxymethyl)amino]ethyl]-, sodium salt (1:3) |
HPV EPA Chemicals |
Link |
||
Iron, [N-[2-[bis[(carboxy-.kappa.O)methyl]amino-.kappa.N]ethyl]-N-[2-(hydroxy-.kappa.O)ethyl]glycinato(3-)-.kappa.N,.kappa.O] |
HPV EPA Chemicals, OECD HPV Chemicals |
Link |
||
Glycine, N,N-bis[2-[(carboxymethyl)amino]ethyl]-, potassium salt (1:?) |
HPV EPA Chemicals |
Link |
||
Glycine, N-[2-[bis(carboxymethyl)amino]ethyl]-N-( 2-hydroxyethyl)-, sodium salt (1:1) |
HPV EPA Chemicals |
Link |
||
Disodium manganese EDTA |
HPV EPA Chemicals |
Link |
||
Versen-ol |
FRCD |
Link |
||
Gadoteric acid |
FRCD |
Link |
||
Pentasodium pentetate |
FRCD |
Link |
||
Glycine, N,N'-1,2-ethanediylbis[N-(carboxymethyl)-, diammonium salt |
HPV EPA Chemicals, OECD HPV Chemicals |
Link |
||
Zincate(2-), [[N,N'-1,2-ethanediylbis[N-[(carboxy-.kappa.O)methyl]glycinato-.kappa.N,.kappa.O]](4-)]-, disodium, (OC-6-21)- |
HPV EPA Chemicals |
Link |
||
Glycine, N,N'-1,2-ethanediylbis[N-(carboxymethyl)-, tetrapotassium salt |
FRCD |
Link |
||
Sodium iron(III) ethylenediaminetetraacetate |
FRCD |
Link |
||
Magnesate(2-), [[N,N'-1,2-ethanediylbis[N-(carboxymethyl)glycinato]](4-)-N,N',O,O',ON,ON']-, dipotassium, (OC-6-21)- |
HPV EPA Chemicals |
Link |
||
Edetic Acid |
HPV EPA Chemicals, OECD HPV Chemicals, ToxCast & Tox21 Chemicals |
Link |
||
Zincate(2-), [[N,N'-1,2-ethanediylbis[N-[(carboxy-.kappa.O)methyl]glycinato-.kappa.N,.kappa.O]](4-)]-, diammonium, (OC-6-21-)- |
HPV EPA Chemicals, OECD HPV Chemicals |
Link |
||
Pentetic acid |
HPV EPA Chemicals, CAC Veterinary Drug, ToxCast & Tox21 Chemicals |
Link |
||
Edetate trisodium |
HPV EPA Chemicals |
Link |
||
Cuprate(2-), [[N,N'-1,2-ethanediylbis[N-[(carboxy-.kappa.O)methyl]glycinato-.kappa.N,.kappa.O]](4-)]-, disodium, (OC-6-21)- |
HPV EPA Chemicals |
Link |