Chlorophenoxyacetic acid
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Basic Info
| FADB-China ID | C0525 |
| Substance Name | Chlorophenoxyacetic acid |
| Substance Chinese Name | 4-氯苯氧乙酸 |
| Molecular Name | Chlorophenoxyacetic acid |
| Molecular Chinese Name | 4-氯苯氧乙酸 |
| 2D Structure | |
| CAS Number | 122-88-3 |
| PubChem CID | 26229 |
| Formula | C8H7ClO3 |
| IUPAC Name | 2-(4-chlorophenoxy)acetic acid |
| InChI Key | SODPIMGUZLOIPE-UHFFFAOYSA-N |
| InChI | InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11) |
| Canonical SMILES | C1=CC(=CC=C1OCC(=O)O)Cl |
| Isomeric SMILES | C1=CC(=CC=C1OCC(=O)O)Cl |
| CFM-ID 3.0 | URL Link |
| Related links | Planting/breeding |
| Addition Purposes | Growth-promoting |
| Molecular Synonyms |
122-88-3
2-(4-chlorophenoxy)acetic acid
(4-Chlorophenoxy)acetic acid
4-CPA
Tomatotone
Sure-Set
Tomato Fix
Tomato hold
4-CHLOROPHENOXYACETIC ACID
Acetic acid, (4-chlorophenoxy)-
|
| Data Uploader | MinQing Cai |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 186.59 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 152 |
| Monoisotopic Mass | 186.0083718 |
| Exact Mass | 186.0083718 |
| XLogP | 2.2 |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.8662 |
| Human Intestinal Absorption | HIA+ | 0.9830 |
| Caco-2 Permeability | Caco2+ | 0.6853 |
| P-glycoprotein Substrate | Non-substrate | 0.7289 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9040 |
| Non-inhibitor | 0.9291 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8780 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9213 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8305 |
| CYP450 2D6 Substrate | Non-substrate | 0.9072 |
| CYP450 3A4 Substrate | Non-substrate | 0.6500 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8814 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9740 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9525 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9637 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9699 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9037 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9623 |
| Non-inhibitor | 0.9344 | |
| AMES Toxicity | Non AMES toxic | 0.9618 |
| Carcinogens | Non-carcinogens | 0.8042 |
| Fish Toxicity | High FHMT | 0.8648 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9986 |
| Honey Bee Toxicity | High HBT | 0.7146 |
| Biodegradation | Not ready biodegradable | 0.6114 |
| Acute Oral Toxicity | III | 0.8325 |
| Carcinogenicity (Three-class) | Non-required | 0.6410 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.2276 | LogS |
| Caco-2 Permeability | 0.9299 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.3726 | LD50, mol/kg |
| Fish Toxicity | 0.5289 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8574 | 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 |
Potential Illegal Additives
| ID | Structure | Name | Source | PubChem Link |
|---|---|---|---|---|
4-Chlorophenoxyacetate |
FRCD |
Link |
||
Dichlorprop-P |
FRCD |
Link |
||
2,4-D |
FRCD |
Link |
||
Clofibric acid |
T3DB, ToxCast & Tox21 Chemicals |
Link |
||
Methylchlorophenoxypropionic Acid |
FRCD |
Link |
||
Dichlorprop |
FRCD |
Link |
||
2,4,5-Trichlorophenoxyacetic Acid |
FRCD |
Link |
||
Mecoprop-P |
FRCD |
Link |
||
2,4-Dichlorophenoxyacetate |
FRCD |
Link |
||
2,4-Dichlorophenoxyacetic Acid |
FRCD |
Link |
||
2-Methyl-4-Chlorophenoxyacetic Acid |
FRCD |
Link |
||
2,4-Dichlorophenoxyacetic acid |
FRCD |
Link |
||
2,4,5-Trichlorophenoxyacetic acid |
FRCD |
Link |
||
2-Methyl-4-chlorophenoxyacetic acid |
FRCD |
Link |
||
Methylchlorophenoxypropionic acid |
FRCD |
Link |
||
(4-Chloro-2-methylphenoxy) acetate sodium salt |
HPV EPA Chemicals, ToxCast & Tox21 Chemicals |
Link |
||
2,4-D methyl ester |
ToxCast & Tox21 Chemicals |
Link |
||
Clofibric acid |
T3DB, ToxCast & Tox21 Chemicals |
Link |
||
2,4-D sodium salt |
ToxCast & Tox21 Chemicals |
Link |