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Common name


bromophos-ethyl

Formula


C10H12BrCl2O3PS

CAS


4824-78-6

IUPAC name


O-(4-bromo-2,5-dichlorophenyl) O,O-diethyl phosphorothioate

SMILES


CCOP(=S)(OCC)Oc1cc(c(cc1Cl)Br)Cl

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

Physicochemical Properties

Molecular weight:

394.049

Molar refractivity:

86.231

Num. bonds:

18

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

18

Num. nitrogen atom:

0

Num. oxygen atoms:

3

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

3

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

18.08

Lipophilicity

ALogP:

3.653

MLogP:

1.68

XLogP:

5.05

Water Solubility

CLogS:

-5.132

Geometric

PPSA-1:

295.404

PNSA-1:

295.659

RPCS:

0.197

RNCS:

4.798

THSA:

548.346

TPSA:

42.717

RHSA:

0.928

RPSA:

0.072

Electrostatic

RPCG:

0.223

RNCG:

0.231

Flexibility

Num. Rot. bonds:

6

Frac. of Rot. bonds:

0.333

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

69.59
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.651

QEI:

0.796

Gau:

6.643