Chloracetone
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Basic Info
| Common Name | Chloracetone(F05481) |
| 2D Structure | |
| Description | Chloracetone is lachrymator with an irritating odor. It is used in color photography, insecticides, perfumes, organic synthesis and tear gas, and in the polymerization of vinyl monomers. Chloracetone belongs to the class of organic compounds known as organochlorides. These are compounds containing a chemical bond between a carbon atom and a chlorine atom. |
| FRCD ID | F05481 |
| CAS Number | 78-95-5 |
| PubChem CID | 6571 |
| Formula | C3H5ClO |
| IUPAC Name | 1-chloropropan-2-one |
| InChI Key | BULLHNJGPPOUOX-UHFFFAOYSA-N |
| InChI | InChI=1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3 |
| Canonical SMILES | CC(=O)CCl |
| Isomeric SMILES | CC(=O)CCl |
| Synonyms |
1-Chloropropan-2-one
Chloromethyl methyl ketone
Chloroacetone
78-95-5
Chloropropanone
Acetonyl chloride
Monochloroacetone
2-Propanone, 1-chloro-
Chloro-2-propanone
1-Chloroacetone
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Alpha-haloketones |
| Direct Parent | Alpha-chloroketones |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alpha-chloroketone - Organic oxide - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha-chloroketones. These are organic compounds contaning a chlorine atom attached to the alpha carbon atom relative to C=O group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 92.522 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 42.2 |
| Monoisotopic Mass | 92.003 |
| Exact Mass | 92.003 |
| XLogP | 0.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| 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+ | 0.9902 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7492 |
| P-glycoprotein Substrate | Non-substrate | 0.8342 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9427 |
| Non-inhibitor | 0.9576 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8758 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7252 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7746 |
| CYP450 2D6 Substrate | Non-substrate | 0.8654 |
| CYP450 3A4 Substrate | Non-substrate | 0.6544 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5302 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9374 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9340 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7644 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9485 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9078 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8954 |
| Non-inhibitor | 0.9493 | |
| AMES Toxicity | AMES toxic | 0.7572 |
| Carcinogens | Carcinogens | 0.8393 |
| Fish Toxicity | Low FHMT | 0.7406 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6934 |
| Honey Bee Toxicity | High HBT | 0.7680 |
| Biodegradation | Ready biodegradable | 0.6833 |
| Acute Oral Toxicity | II | 0.7460 |
| Carcinogenicity (Three-class) | Non-required | 0.7056 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.1873 | LogS |
| Caco-2 Permeability | 1.4981 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.9347 | LD50, mol/kg |
| Fish Toxicity | 1.7092 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1016 | pIGC50, ug/L |
Targets
- 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 ]