Diflovidazin
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Basic Info
| Common Name | Diflovidazin(F06279) |
| 2D Structure | |
| FRCD ID | F06279 |
| CAS Number | 162320-67-4 |
| PubChem CID | 153985 |
| Formula | C14H7ClF2N4 |
| IUPAC Name | 3-(2-chlorophenyl)-6-(2,6-difluorophenyl)-1,2,4,5-tetrazine |
| InChI Key | SWBHWUYHHJCADA-UHFFFAOYSA-N |
| InChI | InChI=1S/C14H7ClF2N4/c15-9-5-2-1-4-8(9)13-18-20-14(21-19-13)12-10(16)6-3-7-11(12)17/h1-7H |
| Canonical SMILES | C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=C(C=CC=C3F)F)Cl |
| Isomeric SMILES | C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=C(C=CC=C3F)F)Cl |
| Synonyms |
UNII-754S12614M
754S12614M
Diflovidazin [ISO]
AC1L4BHF
SCHEMBL120008
Diflovidazin
3-(2-chlorophenyl)-6-(2,6-difluorophenyl)-1,2,4,5-tetrazine
162320-67-4
Flufenzine
Flufenzine/diflovidazin
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Halobenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fluorobenzenes |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Chlorobenzene - Fluorobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Tetrazine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 304.685 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 2 |
| Complexity | 331 |
| Monoisotopic Mass | 304.033 |
| Exact Mass | 304.033 |
| XLogP | 2.8 |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| 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+ | 0.7339 |
| P-glycoprotein Substrate | Non-substrate | 0.7470 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8088 |
| Non-inhibitor | 0.9927 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8120 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8044 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8285 |
| CYP450 2D6 Substrate | Non-substrate | 0.8650 |
| CYP450 3A4 Substrate | Non-substrate | 0.6341 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8553 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5180 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9385 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6135 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8882 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5230 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9568 |
| Non-inhibitor | 0.8861 | |
| AMES Toxicity | Non AMES toxic | 0.6470 |
| Carcinogens | Non-carcinogens | 0.8275 |
| Fish Toxicity | High FHMT | 0.9243 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9648 |
| Honey Bee Toxicity | Low HBT | 0.8154 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.7658 |
| Carcinogenicity (Three-class) | Non-required | 0.6756 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5222 | LogS |
| Caco-2 Permeability | 1.9414 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1643 | LD50, mol/kg |
| Fish Toxicity | 0.9984 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3170 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.02* | 26/04/2013 | |
| Pine nut kernels (Pine nut kernels from other species than Pinus pinea, Pine nut kernels from other species than Pinus pinea, Pine nut kernels from other species than Pinus pinea, Pine nut kernels ... | 0120090 | European Union | 0.05* | 26/04/2013 | |
| Lamb's lettuces/corn salads (Italian corn salads,) | 0251010 | European Union | 0.02* | 26/04/2013 | |
| Blueberries (Aronia berries/chokeberries (black, purple and red), Aronia berries/chokeberries (black, purple and red), Aronia berries/chokeberries (black, purple and red), Bearberries, Bilberries/E... | 0154010 | European Union | 0.02* | 26/04/2013 | |
| (c) other root and tuber vegetables except sugar beets | 0213000 | European Union | 0.02* | 26/04/2013 | |
| Horseradishes (Dandelion roots, Gentiana roots, East Indian galangal/aromatic ginger/sand galangal, Fingerroot, Galangal roots, Galangal roots, Galangal roots, Galangal roots, Ginger roots, Greater... | 0213040 | European Union | 0.02* | 26/04/2013 | |
| Lettuces (Crisp lettuces/iceberg lettuces, Cutting lettuces, Head lettuces/cabbage lettuces, Romaines/cos lettuces/lollo bionda/lollo rosso,) | 0251020 | European Union | 0.02* | 26/04/2013 | |
| Cresses and other sprouts and shoots (Alfalfa/lucerne sprouts, Chinese chives/oriental garlic/garlic chives sprouts, Broccoli sprouts, Daikon/Japanese radish sprouts, Ginger shoots, Mung bean sprou... | 0251040 | European Union | 0.02* | 26/04/2013 | |
| Lentils (Lupins/lupini beans, Lupins/lupini beans, Lupins/lupini beans, Lupins/lupini beans,) | 0260050 | European Union | 0.02* | 26/04/2013 | |
| Cultivated fungi (Common mushrooms/button mushrooms/champignons mushrooms, Corn smuts/ Mexican truffles, Enokitake/winter mushrooms, Fusarium venenatum, Horse mushrooms, Jew's ears/hirneola, Nameko... | 0280010 | European Union | 0.02* | 26/04/2013 | |
| Rye | 0500070 | European Union | 0.02* | 26/04/2013 | |
| Sorghum (Durra/jowari/milo, Sudan grass, Other species of genus Sorghum, not elsewhere mentioned,) | 0500080 | European Union | 0.02* | 26/04/2013 | |
| Rose (Almond, Bee balm, Bitter orange/sour orange, Black locust, Cat’s foot, Chrysanthemum, Cinnamon, Clary sage, Cornflower, Cowslip/primrose, Daisy, Dyer’s broom, Elder, Field poppy, Great mullei... | 0631030 | European Union | 0.1* | 26/04/2013 | |
| Strawberry (Absinth/common wormwood, Agrimony, Alfalfa/lucerne, Aloe (leaf gel), Alpine ladies mantle, Bearberry, Bilberry/European blueberry/whortleberry, Birch, Bitter orange/sour orange, Blackbe... | 0632010 | European Union | 0.1* | 26/04/2013 | |
| Peppercorn (black, green and white) (Brazilian pepper, Cubeb/tailed pepper, Grain of paradise, Long pepper/pipali, Pink pepper, Sumac, West African pepper,) | 0820060 | European Union | 0.1* | 26/04/2013 | |
| (f) poultry (Bobwhite quail, Chicken (including silkie chicken), Collared Dove, Duck, Geese, Green peafowl, Guinea fowl, Japanese quail, Muskovy duck, Mute swan, Partridge, Peafowl, Pheasant, Pigeo... | 1016000 | European Union | 0.02* | 26/04/2013 | |
| Edible offals (other than liver and kidney) | 1016050 | European Union | 0.02* | 26/04/2013 | |
| (g) other farmed terrestrial animals (Alpaca, Bactrian camel, Capybara, Cottontail/American rabbit, Dromedary, Eland, Elk/moose, Emu, Fallow deer, Guinea pig, Hare (farmed), Llama, Nandu/greater rh... | 1017000 | European Union | 0.02* | 26/04/2013 | |
| Citrus fruits | 0110000 | European Union | 0.02* | 26/04/2013 | |
| Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 0.02* | 26/04/2013 |