2,4,5-trichlorophenoxyacetic acid
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Basic Info
| FADB-China ID | C0526 |
| Substance Name | 2,4,5-trichlorophenoxyacetic acid |
| Substance Chinese Name | 2,4,5-三氯苯氧乙酸 |
| Molecular Name | 2,4,5-trichlorophenoxyacetic acid |
| Molecular Chinese Name | 2,4,5-三氯苯氧乙酸 |
| 2D Structure | |
| CAS Number | 93-76-5 |
| PubChem CID | 1480 |
| Formula | C8H5Cl3O3 |
| IUPAC Name | 2-(2,4,5-trichlorophenoxy)acetic acid |
| InChI Key | SMYMJHWAQXWPDB-UHFFFAOYSA-N |
| InChI | InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13) |
| Canonical SMILES | C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O |
| Isomeric SMILES | C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O |
| CFM-ID 3.0 | URL Link |
| Related links | Planting/breeding |
| Addition Purposes | Growth-promoting |
| Molecular Synonyms |
2,4,5-trichlorophenoxyacetic acid
93-76-5
Fortex
2,4,5-T
(2,4,5-Trichlorophenoxy)acetic acid
Trioxon
Fence rider
BCF-Bushkiller
Tippontormona
2-(2,4,5-trichlorophenoxy)acetic acid
|
| Data Uploader | MinQing Cai |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 255.5 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 212 |
| Monoisotopic Mass | 253.930427 |
| Exact Mass | 253.930427 |
| XLogP | 3.3 |
| 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+ | 0.8557 |
| Human Intestinal Absorption | HIA+ | 0.9816 |
| Caco-2 Permeability | Caco2+ | 0.6887 |
| P-glycoprotein Substrate | Non-substrate | 0.7235 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8575 |
| Non-inhibitor | 0.9401 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8826 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9357 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8190 |
| CYP450 2D6 Substrate | Non-substrate | 0.9047 |
| CYP450 3A4 Substrate | Non-substrate | 0.6519 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9183 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9339 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9594 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9812 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9559 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8594 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9632 |
| Non-inhibitor | 0.9239 | |
| AMES Toxicity | Non AMES toxic | 0.9650 |
| Carcinogens | Non-carcinogens | 0.8398 |
| Fish Toxicity | High FHMT | 0.8980 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9987 |
| Honey Bee Toxicity | High HBT | 0.6451 |
| Biodegradation | Not ready biodegradable | 0.6648 |
| Acute Oral Toxicity | II | 0.7505 |
| Carcinogenicity (Three-class) | Non-required | 0.6930 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.4477 | LogS |
| Caco-2 Permeability | 1.0037 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.7387 | LD50, mol/kg |
| Fish Toxicity | 0.4016 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8101 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0144 |
| Food Image |  |
| Food Name | Bean sprout |
| Food Chinese Name | 豆芽 |
| Food Type | Non-processed food |
| References | 食品快速检测方法征集目录 |