Mrv0541 02241204122D          

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    0.9877   -1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557   -0.6211    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.5752   -1.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4708   -4.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
T3D1030

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1(Cl)CC1(C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H17Cl2NO3/c25-24(26)16-23(24,18-9-3-1-4-10-18)22(28)30-21(15-27)17-8-7-13-20(14-17)29-19-11-5-2-6-12-19/h1-14,21H,16H2

> <INCHI_KEY>
LSFUGNKKPMBOMG-UHFFFAOYSA-N

> <FORMULA>
C24H17Cl2NO3

> <MOLECULAR_WEIGHT>
438.303

> <EXACT_MASS>
437.058548829

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
42.198399269102524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyano(3-phenoxyphenyl)methyl 2,2-dichloro-1-phenylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
6.04

> <JCHEM_LOGP>
6.103131088

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.618750323334952

> <JCHEM_PKA_STRONGEST_BASIC>
-7.243889904185156

> <JCHEM_POLAR_SURFACE_AREA>
59.32000000000001

> <JCHEM_REFRACTIVITY>
115.23900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclosal

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1030

> <NAME>
Cycloprothrin

> <CAS>
63935-38-6

> <SYNONYMS>
(RS)-alpha-cyano-3-phenoxybenzyl (rs)-2,2-dichloro-1-(4-ethoxyphenyl)cyclopropanecarboxylate

> <TYPES>
Organic Compound; Organochloride; Pesticide; Nitrile; Ether; Pyrethroid; Ester; Household Toxin; Synthetic Compound

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