Bromophos-Ethyl

Basic Info

Common NameBromophos-Ethyl(F05768)
2D Structure
FRCD IDF05768
CAS Number4824-78-6
PubChem CID20965
FormulaC10H12BrCl2O3PS
IUPAC Name

(4-bromo-2,5-dichlorophenoxy)-diethoxy-sulfanylidene-$l^{5}-phosphane

InChI Key

KWGUFOITWDSNQY-UHFFFAOYSA-N

InChI

InChI=1S/C10H12BrCl2O3PS/c1-3-14-17(18,15-4-2)16-10-6-8(12)7(11)5-9(10)13/h5-6H,3-4H2,1-2H3

Canonical SMILES

CCOP(=S)(OCC)OC1=CC(=C(C=C1Cl)Br)Cl

Isomeric SMILES

CCOP(=S)(OCC)OC1=CC(=C(C=C1Cl)Br)Cl

Synonyms
        
            BROMOPHOS-ETHYL
        
            Ethyl bromophos
        
            Filariol
        
            4824-78-6
        
            Bromofos-ethyl
        
            Nexagan G
        
            Caswell No. 114D
        
            UNII-CVT4KYL79N
        
            Cela S 2225
        
            Enkt 27258
Classifies
                

                  
                    Pesticide
Update DateNov 13, 2018 17:07

Chemical Taxonomy

KingdomOrganic compounds
SuperclassOrganic acids and derivatives
ClassOrganic thiophosphoric acids and derivatives
SubclassThiophosphoric acid esters
Intermediate Tree NodesAryl thiophosphates
Direct ParentPhenyl thiophosphates
Alternative Parents
Molecular FrameworkAromatic homomonocyclic compounds
SubstituentsPhenyl thiophosphate - Phenoxy compound - 1,4-dichlorobenzene - Thiophosphate triester - Bromobenzene - Chlorobenzene - Halobenzene - Aryl bromide - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organohalogen compound - Organobromide - Organochloride - Aromatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as phenyl thiophosphates. These are organothiophosphorus compounds that contain a thiophosphoric acid O-esterified with a phenyl group.

Properties

Property NameProperty Value
Molecular Weight394.041
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Complexity301
Monoisotopic Mass391.881
Exact Mass391.881
XLogP6.1
Formal Charge0
Heavy Atom Count18
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9299
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.5000
P-glycoprotein SubstrateNon-substrate0.7762
P-glycoprotein InhibitorInhibitor0.5775
Non-inhibitor0.9702
Renal Organic Cation TransporterNon-inhibitor0.8529
Distribution
Subcellular localizationMitochondria0.7665
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7931
CYP450 2D6 SubstrateNon-substrate0.6165
CYP450 3A4 SubstrateSubstrate0.5363
CYP450 1A2 InhibitorInhibitor0.6018
CYP450 2C9 InhibitorNon-inhibitor0.5936
CYP450 2D6 InhibitorNon-inhibitor0.8978
CYP450 2C19 InhibitorInhibitor0.5437
CYP450 3A4 InhibitorNon-inhibitor0.5148
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7104
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.5820
Non-inhibitor0.7896
AMES ToxicityNon AMES toxic0.8901
CarcinogensCarcinogens 0.5475
Fish ToxicityHigh FHMT0.9864
Tetrahymena Pyriformis ToxicityHigh TPT0.9958
Honey Bee ToxicityHigh HBT0.9402
BiodegradationNot ready biodegradable0.9843
Acute Oral ToxicityII0.7618
Carcinogenicity (Three-class)Non-required0.6457
Model Value Unit
Absorption
Aqueous solubility-5.8472LogS
Caco-2 Permeability1.0285LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity3.8026LD50, mol/kg
Fish Toxicity1.1096pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8685pIGC50, ug/L

MRLs

FoodProduct CodeCountryMRLsApplication DateNotes
Quinces (Chinese quinces, Japanese quinces,)0130030European Union0.01*30/12/2015
Cherries (sweet) (Black cherries, Capulins, Chokecherries, Cornelian cherries/European corniols, Nanking cherries, Sour cherries/morello cherries,)0140020European Union0.01*30/12/2015
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...0154010European Union0.01*30/12/2015
American persimmons/Virginia kaki (Black sapotes, Green sapotes, White sapotes, Yellow sapotes/canistels,)0162060European Union0.01*30/12/2015
Bananas (Cavendishes/grand nains, Cavendishes/grand nains, Cavendishes/grand nains, Dwarf bananas/lady fingers bananas, Plantains, Plantains, Plantains,)0163020European Union0.01*30/12/2015
Linseeds0401010European Union0.02*30/12/2015
(b) head brassica0242000European Union0.01*30/12/2015
Citrus fruits0110000European Union0.01*30/12/2015
Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,)0110010European Union0.01*30/12/2015
Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,)0110020European Union0.01*30/12/2015
Lemons (Buddha's hands/Buddha's fingers, Citrons,)0110030European Union0.01*30/12/2015
Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,)0110040European Union0.01*30/12/2015
Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,)0110050European Union0.01*30/12/2015
Others (2)0110990European Union0.01*30/12/2015
Tree nuts0120000European Union0.02*30/12/2015
Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,)0120010European Union0.02*30/12/2015
Brazil nuts0120020European Union0.02*30/12/2015
Cashew nuts0120030European Union0.02*30/12/2015
Chestnuts0120040European Union0.02*30/12/2015
Coconuts (Areca nuts/betel nuts,)0120050European Union0.02*30/12/2015