Camphechlor
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Basic Info
| Common Name | Camphechlor(F05727) |
| 2D Structure | |
| FRCD ID | F05727 |
| CAS Number | 101053-41-2 |
| PubChem CID | 58167 |
| Formula | C10H10Cl8 |
| IUPAC Name | 2,3,5,5-tetrachloro-4,7-bis(chloromethyl)-7-(dichloromethyl)bicyclo[2.2.1]heptane |
| InChI Key | YNEKMCSWRMRXIR-UHFFFAOYSA-N |
| InChI | InChI=1S/C10H10Cl8/c11-2-8(7(15)16)4-1-10(17,18)9(8,3-12)6(14)5(4)13/h4-7H,1-3H2 |
| Canonical SMILES | C1C2C(C(C(C1(Cl)Cl)(C2(CCl)C(Cl)Cl)CCl)Cl)Cl |
| Isomeric SMILES | C1C2C(C(C(C1(Cl)Cl)(C2(CCl)C(Cl)Cl)CCl)Cl)Cl |
| Synonyms |
UNII-9924JQ4D5J
2,2,5-endo,6-exo,8,8,9,10-Octachlorobornane
BORNANE, 2,2,5-endo,6-exo,8,8,9,10-OCTACHLORO-
Camphechlor
Parlar 42b
AC1L1OEZ
2,2,5-Endo,6-exo,8,9,9,10-octachlorobornane
YNEKMCSWRMRXIR-UHFFFAOYSA-N
9924JQ4D5J
101053-41-2
|
| Classifies |
Pollutant
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Bicyclic monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Bicyclic monoterpenoid - Bornane monoterpenoid - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 413.79 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 3 |
| Complexity | 345 |
| Monoisotopic Mass | 409.829 |
| Exact Mass | 413.823 |
| XLogP | 5.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 5 |
| 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+ | 0.9891 |
| Human Intestinal Absorption | HIA+ | 0.9881 |
| Caco-2 Permeability | Caco2+ | 0.6406 |
| P-glycoprotein Substrate | Non-substrate | 0.7794 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9205 |
| Non-inhibitor | 0.9316 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7165 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5347 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8810 |
| CYP450 2D6 Substrate | Non-substrate | 0.8168 |
| CYP450 3A4 Substrate | Non-substrate | 0.6470 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6069 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7153 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9199 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5000 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.5000 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6593 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8476 |
| Non-inhibitor | 0.8763 | |
| AMES Toxicity | Non AMES toxic | 0.8501 |
| Carcinogens | Non-carcinogens | 0.5761 |
| Fish Toxicity | High FHMT | 0.9468 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9991 |
| Honey Bee Toxicity | High HBT | 0.8185 |
| Biodegradation | Not ready biodegradable | 0.9929 |
| Acute Oral Toxicity | II | 0.6138 |
| Carcinogenicity (Three-class) | Non-required | 0.5277 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.8613 | LogS |
| Caco-2 Permeability | 1.5382 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.7213 | LD50, mol/kg |
| Fish Toxicity | 0.4913 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1995 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Chicory roots (Common polypody roots, Yacon roots,) | 0900030 | European Union | 0.01* | 30/12/2015 | |
| Others (2) (Birches (trunk sap), Manna ashes (trunk sap), Maples (trunk sap), Palms (trunk sap), Palms (trunk sap), Other sugar plants,) | 0900990 | European Union | 0.01* | 30/12/2015 | |
| Commodities from | 1010000 | European Union | 0.01* | 30/12/2015 | |
| (a) swine (Wild boar (farmed),) | 1011000 | European Union | 0.01* | 30/12/2015 | |
| Muscle | 1011010 | European Union | 0.01* | 30/12/2015 | |
| Fat | 1011020 | European Union | 0.01* | 30/12/2015 | |
| Liver | 1011030 | European Union | 0.01* | 30/12/2015 | |
| Kidney | 1011040 | European Union | 0.01* | 30/12/2015 | |
| Edible offals (other than liver and kidney) | 1011050 | European Union | 0.01* | 30/12/2015 | |
| Others (2) | 1011990 | European Union | 0.01* | 30/12/2015 | |
| Muscle | 1012010 | European Union | 0.01* | 30/12/2015 | |
| Fat | 1012020 | European Union | 0.01* | 30/12/2015 | |
| Liver | 1012030 | European Union | 0.01* | 30/12/2015 | |
| Kidney | 1012040 | European Union | 0.01* | 30/12/2015 | |
| Edible offals (other than liver and kidney) | 1012050 | European Union | 0.01* | 30/12/2015 | |
| Others (2) | 1012990 | European Union | 0.01* | 30/12/2015 | |
| (c) sheep (Mouflon (farmed),) | 1013000 | European Union | 0.01* | 30/12/2015 | |
| Muscle | 1013010 | European Union | 0.01* | 30/12/2015 | |
| Fat | 1013020 | European Union | 0.01* | 30/12/2015 | |
| Liver | 1013030 | European Union | 0.01* | 30/12/2015 |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Synthesis of low and high chlorinated toxaphene and comparison of their toxicity by zebrafish (Danio rerio) embryo test. | Environ Toxicol Chem | 2006 Nov | 17089711 |
| Toxaphene residues from cotton fields in soils and in the coastal environment of Nicaragua. | Chemosphere | 2003 Nov | 12962712 |