3,3-Dichloropropene
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Basic Info
| Common Name | 3,3-Dichloropropene(F04438) |
| 2D Structure | |
| Description | 2,3-dichloropropene is one liquid form of dichloropropene (L893). |
| FRCD ID | F04438 |
| CAS Number | 563-57-5 |
| PubChem CID | 11244 |
| Formula | C3H4Cl2 |
| IUPAC Name | 3,3-dichloroprop-1-ene |
| InChI Key | VRTNIWBNFSHDEB-UHFFFAOYSA-N |
| InChI | InChI=1S/C3H4Cl2/c1-2-3(4)5/h2-3H,1H2 |
| Canonical SMILES | C=CC(Cl)Cl |
| Isomeric SMILES | C=CC(Cl)Cl |
| Synonyms |
Propene, 3,3-dichloro-
1-Propene, 3,3-dichloro-
3,3-dichloroprop-1-ene
UNII-RIF84XGM76
3,3-DICHLOROPROPENE
563-57-5
3,3-Dichloropropylene
RIF84XGM76
3-dichloropropene
AC1L1WXQ
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organohalogen compounds |
| Class | Organochlorides |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organochlorides |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Hydrocarbon derivative - Organochloride - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound |
| Description | This compound 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. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 110.965 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 1 |
| Complexity | 31.9 |
| Monoisotopic Mass | 109.969 |
| Exact Mass | 109.969 |
| XLogP | 2.2 |
| 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+ | 0.9808 |
| Human Intestinal Absorption | HIA+ | 0.9924 |
| Caco-2 Permeability | Caco2+ | 0.7303 |
| P-glycoprotein Substrate | Non-substrate | 0.8853 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9581 |
| Non-inhibitor | 0.9719 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9031 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4493 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8321 |
| CYP450 2D6 Substrate | Non-substrate | 0.7455 |
| CYP450 3A4 Substrate | Non-substrate | 0.7321 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6452 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8344 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9524 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6899 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9319 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8300 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9570 |
| Non-inhibitor | 0.9618 | |
| AMES Toxicity | AMES toxic | 0.7571 |
| Carcinogens | Carcinogens | 0.7718 |
| Fish Toxicity | High FHMT | 0.9618 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9267 |
| Honey Bee Toxicity | High HBT | 0.8756 |
| Biodegradation | Not ready biodegradable | 0.9267 |
| Acute Oral Toxicity | II | 0.6965 |
| Carcinogenicity (Three-class) | Non-required | 0.6013 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9794 | LogS |
| Caco-2 Permeability | 1.6226 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2446 | LD50, mol/kg |
| Fish Toxicity | 0.4610 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.4679 | pIGC50, ug/L |
Targets
- General Function:
- Zinc ion binding
- Specific Function:
- Nuclear hormone receptor. Binds estrogens with an affinity similar to that of ESR1, and activates expression of reporter genes containing estrogen response elements (ERE) in an estrogen-dependent manner (PubMed:20074560). Isoform beta-cx lacks ligand binding ability and has no or only very low ere binding activity resulting in the loss of ligand-dependent transactivation ability. DNA-binding by ESR1 and ESR2 is rapidly lost at 37 degrees Celsius in the absence of ligand while in the presence of 17 beta-estradiol and 4-hydroxy-tamoxifen loss in DNA-binding at elevated temperature is more gradual.
- Gene Name:
- ESR2
- Uniprot ID:
- Q92731
- Molecular Weight:
- 59215.765 Da
- Mechanism of Action:
- Causes endocrine disruption in humans by binding to and inhibiting the estrogen receptor.
References
- Taccone-Gallucci M, Manca-di-Villahermosa S, Battistini L, Stuffler RG, Tedesco M, Maccarrone M: N-3 PUFAs reduce oxidative stress in ESRD patients on maintenance HD by inhibiting 5-lipoxygenase activity. Kidney Int. 2006 Apr;69(8):1450-4. [16531984 ]
- 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:
- Zinc ion binding
- Specific Function:
- Nuclear hormone receptor. The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Ligand-dependent nuclear transactivation involves either direct homodimer binding to a palindromic estrogen response element (ERE) sequence or association with other DNA-binding transcription factors, such as AP-1/c-Jun, c-Fos, ATF-2, Sp1 and Sp3, to mediate ERE-independent signaling. Ligand binding induces a conformational change allowing subsequent or combinatorial association with multiprotein coactivator complexes through LXXLL motifs of their respective components. Mutual transrepression occurs between the estrogen receptor (ER) and NF-kappa-B in a cell-type specific manner. Decreases NF-kappa-B DNA-binding activity and inhibits NF-kappa-B-mediated transcription from the IL6 promoter and displace RELA/p65 and associated coregulators from the promoter. Recruited to the NF-kappa-B response element of the CCL2 and IL8 promoters and can displace CREBBP. Present with NF-kappa-B components RELA/p65 and NFKB1/p50 on ERE sequences. Can also act synergistically with NF-kappa-B to activate transcription involving respective recruitment adjacent response elements; the function involves CREBBP. Can activate the transcriptional activity of TFF1. Also mediates membrane-initiated estrogen signaling involving various kinase cascades. Isoform 3 is involved in activation of NOS3 and endothelial nitric oxide production. Isoforms lacking one or several functional domains are thought to modulate transcriptional activity by competitive ligand or DNA binding and/or heterodimerization with the full length receptor. Essential for MTA1-mediated transcriptional regulation of BRCA1 and BCAS3. Isoform 3 can bind to ERE and inhibit isoform 1.
- Gene Name:
- ESR1
- Uniprot ID:
- P03372
- Molecular Weight:
- 66215.45 Da
- Mechanism of Action:
- Causes endocrine disruption in humans by binding to and inhibiting the estrogen receptor.
References
- Taccone-Gallucci M, Manca-di-Villahermosa S, Battistini L, Stuffler RG, Tedesco M, Maccarrone M: N-3 PUFAs reduce oxidative stress in ESRD patients on maintenance HD by inhibiting 5-lipoxygenase activity. Kidney Int. 2006 Apr;69(8):1450-4. [16531984 ]