Cloprop
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Basic Info
| Common Name | Cloprop(F05045) |
| 2D Structure | |
| Description | Cloprop is a herbicide belonging to the phenoxypropionic class of compounds. It is rarely used. It is absorbed by foliage but not significantly translocated. |
| FRCD ID | F05045 |
| CAS Number | 101-10-0 |
| PubChem CID | 7542 |
| Formula | C9H9ClO3 |
| IUPAC Name | 2-(3-chlorophenoxy)propanoic acid |
| InChI Key | YNTJKQDWYXUTLZ-UHFFFAOYSA-N |
| InChI | InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-3-7(10)5-8/h2-6H,1H3,(H,11,12) |
| Canonical SMILES | CC(C(=O)O)OC1=CC(=CC=C1)Cl |
| Isomeric SMILES | CC(C(=O)O)OC1=CC(=CC=C1)Cl |
| Synonyms |
Propanoic acid, 2-(3-chlorophenoxy)-
2-(3-CHLOROPHENOXY)PROPIONIC ACID
101-10-0
Cloprop
2-(3-Chlorophenoxy)propanoic acid
Metachlorphenprop
Fruitone CPA
2-(3-Chlorophenoxy)-propionic acid
Amchem 3-CP
Caswell No. 206
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | 2-phenoxypropionic acids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 2-phenoxypropionic acids |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | 2-phenoxypropionic acid - Phenoxyacetate - Phenoxy compound - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Organochloride - Hydrocarbon derivative - Organohalogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 2-phenoxypropionic acids. These are aromatic compounds hat contain a phenol ether attached to the C2-atom of a phenylpropionic acid. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 200.618 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 184 |
| Monoisotopic Mass | 200.024 |
| Exact Mass | 200.024 |
| XLogP | 2.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.8859 |
| Human Intestinal Absorption | HIA+ | 0.9935 |
| Caco-2 Permeability | Caco2+ | 0.7568 |
| P-glycoprotein Substrate | Non-substrate | 0.7130 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9617 |
| Non-inhibitor | 0.9638 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9063 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9178 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7581 |
| CYP450 2D6 Substrate | Non-substrate | 0.9208 |
| CYP450 3A4 Substrate | Non-substrate | 0.6199 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7820 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9468 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9231 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8817 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9585 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9353 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9663 |
| Non-inhibitor | 0.9604 | |
| AMES Toxicity | Non AMES toxic | 0.9365 |
| Carcinogens | Non-carcinogens | 0.7621 |
| Fish Toxicity | High FHMT | 0.9320 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9786 |
| Honey Bee Toxicity | High HBT | 0.7943 |
| Biodegradation | Not ready biodegradable | 0.7800 |
| Acute Oral Toxicity | III | 0.9472 |
| Carcinogenicity (Three-class) | Non-required | 0.4375 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2505 | LogS |
| Caco-2 Permeability | 0.9817 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3958 | LD50, mol/kg |
| Fish Toxicity | 0.6069 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0608 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Pineapple | Japan | 0.3ppm |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Modified QuEChERS method for 24 plant growth regulators in grapes using LC-MS/MS. | J Food Drug Anal | 2018 Apr | 29567233 |
Targets
- General Function:
- Steroid hydroxylase activity
- Specific Function:
- Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
- Gene Name:
- CYP2C9
- Uniprot ID:
- P11712
- Molecular Weight:
- 55627.365 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
- Gene Name:
- CCL2
- Uniprot ID:
- P13500
- Molecular Weight:
- 11024.87 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
- General Function:
- Urokinase plasminogen activator receptor activity
- Specific Function:
- Acts as a receptor for urokinase plasminogen activator. Plays a role in localizing and promoting plasmin formation. Mediates the proteolysis-independent signal transduction activation effects of U-PA. It is subject to negative-feedback regulation by U-PA which cleaves it into an inactive form.
- Gene Name:
- PLAUR
- Uniprot ID:
- Q03405
- Molecular Weight:
- 36977.62 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
- General Function:
- Zinc ion binding
- Specific Function:
- Cleaves collagens of types I, II, and III at one site in the helical domain. Also cleaves collagens of types VII and X. In case of HIV infection, interacts and cleaves the secreted viral Tat protein, leading to a decrease in neuronal Tat's mediated neurotoxicity.
- Gene Name:
- MMP1
- Uniprot ID:
- P03956
- Molecular Weight:
- 54006.61 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
- General Function:
- Cytokine activity
- Specific Function:
- Produced by activated macrophages, IL-1 stimulates thymocyte proliferation by inducing IL-2 release, B-cell maturation and proliferation, and fibroblast growth factor activity. IL-1 proteins are involved in the inflammatory response, being identified as endogenous pyrogens, and are reported to stimulate the release of prostaglandin and collagenase from synovial cells.
- Gene Name:
- IL1A
- Uniprot ID:
- P01583
- Molecular Weight:
- 30606.29 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]