8-Bromo-2,3,4-Trichlorodibenzofuran
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Basic Info
| Common Name | 8-Bromo-2,3,4-Trichlorodibenzofuran(F04637) |
| 2D Structure | |
| Description | Chlorinated dibenzofurans (CDFs) are a family of chemical that contain one to eight chlorine atoms attached to the carbon atoms of the parent chemical, dibenzofuran. The CDF family contains 135 individual compounds (known as congeners) with varying harmful health and environmental effects. Of these 135 compounds, those that contain chlorine atoms at the 2,3,7,8-positions of the parent dibenzofuran molecule are especially harmful. Other than for laboratory use of small amounts of CDFs for research and development purposes, these chemicals are not deliberately produced by industry. Most CDFs are produced in very small amounts as unwanted impurities of certain products and processes utilizing chlorinated compounds. Only a few of the 135 CDF compounds have been produced in large enough quantities so that their properties, such as color, smell, taste, and toxicity could be studied. (L952) |
| FRCD ID | F04637 |
| CAS Number | 103124-72-7 |
| PubChem CID | 175927 |
| Formula | C12H4BrCl3O |
| IUPAC Name | 8-bromo-2,3,4-trichlorodibenzofuran |
| InChI Key | HSGAYFKTYSUSKW-UHFFFAOYSA-N |
| InChI | InChI=1S/C12H4BrCl3O/c13-5-1-2-9-6(3-5)7-4-8(14)10(15)11(16)12(7)17-9/h1-4H |
| Canonical SMILES | C1=CC2=C(C=C1Br)C3=CC(=C(C(=C3O2)Cl)Cl)Cl |
| Isomeric SMILES | C1=CC2=C(C=C1Br)C3=CC(=C(C(=C3O2)Cl)Cl)Cl |
| Synonyms |
2,3,4-Trichloro-8-bromodibenzofuran
8-Bromo-2,3,4-trichlorodibenzofuran
103124-72-7
Dibenzofuran,8-bromo-2,3,4-trichloro-
AC1L41TE
ACMC-20m608
CTK4A1754
DTXSID50145657
AKOS030594177
|
| Classifies |
Pollutant
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Benzofurans |
| Subclass | Dibenzofurans |
| Intermediate Tree Nodes | Chlorinated dibenzofurans |
| Direct Parent | Polychlorinated dibenzofurans |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Polychlorinated dibenzofuran - Benzenoid - Aryl halide - Aryl chloride - Aryl bromide - Heteroaromatic compound - Furan - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as polychlorinated dibenzofurans. These are organic compounds containing two or more chlorine atoms attached to a dibenzofuran moiety. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 350.417 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 304 |
| Monoisotopic Mass | 347.851 |
| Exact Mass | 347.851 |
| XLogP | 6.4 |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| 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+ | 0.9932 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6885 |
| P-glycoprotein Substrate | Non-substrate | 0.7502 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7516 |
| Non-inhibitor | 0.6145 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7451 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5484 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7835 |
| CYP450 2D6 Substrate | Non-substrate | 0.8504 |
| CYP450 3A4 Substrate | Non-substrate | 0.6642 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9383 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.6710 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8566 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8688 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6473 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.9033 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7824 |
| Non-inhibitor | 0.7981 | |
| AMES Toxicity | Non AMES toxic | 0.6468 |
| Carcinogens | Non-carcinogens | 0.8074 |
| Fish Toxicity | High FHMT | 0.9425 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9996 |
| Honey Bee Toxicity | High HBT | 0.7412 |
| Biodegradation | Not ready biodegradable | 0.9828 |
| Acute Oral Toxicity | I | 0.7095 |
| Carcinogenicity (Three-class) | Danger | 0.5854 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -5.5793 | LogS |
| Caco-2 Permeability | 1.6718 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 4.1864 | LD50, mol/kg |
| Fish Toxicity | -0.4305 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.9582 | pIGC50, ug/L |