Chloroneb
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Basic Info
| Common Name | Chloroneb(F05040) |
| 2D Structure | |
| Description | Chloroneb (1,4-dichloro-2,5-dimethoxybenzene) is a chlorinated dimethoxybenzene. It is used as a fungicide and is currently registered for use on a wide variety of food crops but is primarily used for pre-plant cottonseed treatment as well as on commercial turf and ornamentals. The markets for chloroneb seed treatment uses include: sugar beets, soybeans, cotton, and beans. Chloroneb has been shown to have low dermal, oral and inhalation toxicity. It is classified as Toxicity Category IV for oral ingestion, dermal toxicity, and inhalation toxicity, and Toxicity Category III for eye irritation. Chloroneb is a dermal sensitizer. |
| FRCD ID | F05040 |
| CAS Number | 2675-77-6 |
| PubChem CID | 17581 |
| Formula | C8H8Cl2O2 |
| IUPAC Name | 1,4-dichloro-2,5-dimethoxybenzene |
| InChI Key | PFIADAMVCJPXSF-UHFFFAOYSA-N |
| InChI | InChI=1S/C8H8Cl2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3 |
| Canonical SMILES | COC1=CC(=C(C=C1Cl)OC)Cl |
| Isomeric SMILES | COC1=CC(=C(C=C1Cl)OC)Cl |
| Synonyms |
1,4-Dichloro-2,5-dimethoxybenzene
CHLORONEB
2675-77-6
Demosan
Tersan SP
Demasan
Tersan-SP
Chloronebe
Demosan 65W
Terraneb
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Methoxybenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dimethoxybenzenes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | P-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Phenol ether - 1,4-dichlorobenzene - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Ether - Organochloride - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 207.05 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 127 |
| Monoisotopic Mass | 205.99 |
| Exact Mass | 205.99 |
| XLogP | 3.1 |
| 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+ | 0.9697 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8771 |
| P-glycoprotein Substrate | Non-substrate | 0.7695 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9433 |
| Non-inhibitor | 0.9799 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8520 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8791 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8115 |
| CYP450 2D6 Substrate | Non-substrate | 0.7676 |
| CYP450 3A4 Substrate | Non-substrate | 0.5130 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8519 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8009 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9235 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8021 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9057 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5520 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8072 |
| Non-inhibitor | 0.9190 | |
| AMES Toxicity | AMES toxic | 0.5489 |
| Carcinogens | Non-carcinogens | 0.7319 |
| Fish Toxicity | High FHMT | 0.8093 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9558 |
| Honey Bee Toxicity | High HBT | 0.8393 |
| Biodegradation | Not ready biodegradable | 0.7808 |
| Acute Oral Toxicity | IV | 0.6349 |
| Carcinogenicity (Three-class) | Non-required | 0.5300 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.7116 | LogS |
| Caco-2 Permeability | 1.8304 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3065 | LD50, mol/kg |
| Fish Toxicity | 0.6532 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7607 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Other Terrestrial Mammals,Edible Offal | Japan | 0.2ppm | |||
| Milk | Japan | 0.05ppm | |||
| Pig,Edible Offal | Japan | 0.2ppm | |||
| Cattle,Edible Offal | Japan | 0.2ppm | |||
| Other Terrestrial Mammals,Kidney | Japan | 0.2ppm | |||
| Pig,Kidney | Japan | 0.2ppm | |||
| Cattle,Kidney | Japan | 0.2ppm | |||
| Other Terrestrial Mammals,Liver | Japan | 0.2ppm | |||
| Pig,Liver | Japan | 0.2ppm | |||
| Cattle,Liver | Japan | 0.2ppm | |||
| Other Terrestrial Mammals,Fat | Japan | 0.2ppm | |||
| Pig,Fat | Japan | 0.2ppm | |||
| Cattle,Fat | Japan | 0.2ppm | |||
| Other Terrestrial Mammals,Muscle | Japan | 0.2ppm | |||
| Pig,Muscle | Japan | 0.2ppm | |||
| Cattle,Muscle | Japan | 0.2ppm | |||
| Other Herbs | Japan | 0.1ppm | |||
| Other Spices | Japan | 0.1ppm | |||
| Cotton Seeds | Japan | 0.1ppm | |||
| Other Vegetables | Japan | 0.1ppm |
Targets
- General Function:
- Ubiquitin protein ligase binding
- Specific Function:
- Receptor for TNFSF5/CD40LG. Transduces TRAF6- and MAP3K8-mediated signals that activate ERK in macrophages and B cells, leading to induction of immunoglobulin secretion.
- Gene Name:
- CD40
- Uniprot ID:
- P25942
- Molecular Weight:
- 30618.76 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:
- Vitamin d 24-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.
- Gene Name:
- CYP1A1
- Uniprot ID:
- P04798
- Molecular Weight:
- 58164.815 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:
- Temperature-gated cation channel activity
- Specific Function:
- Receptor-activated non-selective cation channel involved in detection of pain and possibly also in cold perception and inner ear function (PubMed:25389312, PubMed:25855297). Has a central role in the pain response to endogenous inflammatory mediators and to a diverse array of volatile irritants, such as mustard oil, cinnamaldehyde, garlic and acrolein, an irritant from tears gas and vehicule exhaust fumes (PubMed:25389312, PubMed:20547126). Is also activated by menthol (in vitro)(PubMed:25389312). Acts also as a ionotropic cannabinoid receptor by being activated by delta(9)-tetrahydrocannabinol (THC), the psychoactive component of marijuana (PubMed:25389312). May be a component for the mechanosensitive transduction channel of hair cells in inner ear, thereby participating in the perception of sounds. Probably operated by a phosphatidylinositol second messenger system (By similarity).
- Gene Name:
- TRPA1
- Uniprot ID:
- O75762
- Molecular Weight:
- 127499.88 Da
References
- Nilius B, Prenen J, Owsianik G: Irritating channels: the case of TRPA1. J Physiol. 2011 Apr 1;589(Pt 7):1543-9. doi: 10.1113/jphysiol.2010.200717. Epub 2010 Nov 15. [21078588 ]
- 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. Acts as a 1,4-cineole 2-exo-monooxygenase.
- Gene Name:
- CYP2B6
- Uniprot ID:
- P20813
- Molecular Weight:
- 56277.81 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:
- Transferase activity
- Specific Function:
- Synthesizes the second messagers cyclic ADP-ribose and nicotinate-adenine dinucleotide phosphate, the former a second messenger for glucose-induced insulin secretion. Also has cADPr hydrolase activity. Also moonlights as a receptor in cells of the immune system.
- Gene Name:
- CD38
- Uniprot ID:
- P28907
- Molecular Weight:
- 34328.145 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:
- Vitamin d3 25-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 performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide (PubMed:11159812). Catalyzes 4-beta-hydroxylation of cholesterol. May catalyze 25-hydroxylation of cholesterol in vitro (PubMed:21576599).
- Gene Name:
- CYP3A4
- Uniprot ID:
- P08684
- Molecular Weight:
- 57342.67 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 ]