1,1-Dichloro-2,2-Bis(4-Ethylphenyl)Ethane
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Basic Info
| Common Name | 1,1-Dichloro-2,2-Bis(4-Ethylphenyl)Ethane(F06057) |
| 2D Structure | |
| FRCD ID | F06057 |
| CAS Number | 72-56-0 |
| PubChem CID | 6295 |
| Formula | C18H20Cl2 |
| IUPAC Name | 1-[2,2-dichloro-1-(4-ethylphenyl)ethyl]-4-ethylbenzene |
| InChI Key | QFMDFTQOJHFVNR-UHFFFAOYSA-N |
| InChI | InChI=1S/C18H20Cl2/c1-3-13-5-9-15(10-6-13)17(18(19)20)16-11-7-14(4-2)8-12-16/h5-12,17-18H,3-4H2,1-2H3 |
| Canonical SMILES | CCC1=CC=C(C=C1)C(C2=CC=C(C=C2)CC)C(Cl)Cl |
| Isomeric SMILES | CCC1=CC=C(C=C1)C(C2=CC=C(C=C2)CC)C(Cl)Cl |
| Synonyms |
Caswell No. 337
PERTHANE
Ethylan
p,p'-Ethyl-ddd
Di(p-ethylphenyl)dichloroethane
72-56-0
p,p-Ethyl DDD
p,p'-Ethyl DDD
1,1-Dichloro-2,2-bis(p-ethylphenyl)ethane
Diethyl-diphenyl dichloroethane
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Sesquiterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Sesquiterpenoids |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Bisabolane sesquiterpenoid - Sesquiterpenoid - Diphenylmethane - P-cymene - Benzenoid - Monocyclic benzene moiety - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 307.258 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 5 |
| Complexity | 237 |
| Monoisotopic Mass | 306.094 |
| Exact Mass | 306.094 |
| XLogP | 6.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| 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+ | 0.9836 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8535 |
| P-glycoprotein Substrate | Non-substrate | 0.7373 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8916 |
| Non-inhibitor | 0.9195 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8356 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6408 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7642 |
| CYP450 2D6 Substrate | Non-substrate | 0.8270 |
| CYP450 3A4 Substrate | Non-substrate | 0.6609 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7851 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5339 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8316 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8537 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8310 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7672 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9458 |
| Non-inhibitor | 0.7819 | |
| AMES Toxicity | Non AMES toxic | 0.5905 |
| Carcinogens | Carcinogens | 0.6987 |
| Fish Toxicity | High FHMT | 0.9802 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9999 |
| Honey Bee Toxicity | High HBT | 0.7373 |
| Biodegradation | Not ready biodegradable | 0.9694 |
| Acute Oral Toxicity | IV | 0.6330 |
| Carcinogenicity (Three-class) | Non-required | 0.6928 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.9354 | LogS |
| Caco-2 Permeability | 1.8845 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6366 | LD50, mol/kg |
| Fish Toxicity | -0.0811 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.7119 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Citrus fruits | 0110000 | European Union | 0.01* | 01/09/2008 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.01* | 01/09/2008 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.01* | 01/09/2008 | |
| Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,) | 0110050 | European Union | 0.01* | 01/09/2008 | |
| Others (2) | 0110990 | European Union | 0.01* | 01/09/2008 | |
| Tree nuts | 0120000 | European Union | 0.01* | 01/09/2008 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.01* | 01/09/2008 | |
| Brazil nuts | 0120020 | European Union | 0.01* | 01/09/2008 | |
| Cashew nuts | 0120030 | European Union | 0.01* | 01/09/2008 | |
| Chestnuts | 0120040 | European Union | 0.01* | 01/09/2008 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.01* | 01/09/2008 | |
| Hazelnuts/cobnuts (Acorns, Filberts,) | 0120060 | European Union | 0.01* | 01/09/2008 | |
| Macadamias | 0120070 | European Union | 0.01* | 01/09/2008 | |
| Pecans (Hickory nuts,) | 0120080 | European Union | 0.01* | 01/09/2008 | |
| Pistachios | 0120100 | European Union | 0.01* | 01/09/2008 | |
| Walnuts | 0120110 | European Union | 0.01* | 01/09/2008 | |
| Others (2) | 0120990 | European Union | 0.01* | 01/09/2008 | |
| Pome fruits | 0130000 | European Union | 0.01* | 01/09/2008 | |
| Apples (Crab apples/wild apples, Tejocotes,) | 0130010 | European Union | 0.01* | 01/09/2008 | |
| Pears (Nashi pears/Oriental pears, Wild pears, Ya pears/Chinese white pears,) | 0130020 | European Union | 0.01* | 01/09/2008 |