Mrv1572004161622032D          

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M  END
> <DATABASE_ID>
CHEM001597

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(C1C(C(=O)OC(C#N)C2=CC(OC3=CC=CC=C3)=C(F)C=C2)C1(C)C)=C(\Cl)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H22Cl2FNO3/c1-28(2)21(15-22(30)17-8-11-19(29)12-9-17)26(28)27(33)35-25(16-32)18-10-13-23(31)24(14-18)34-20-6-4-3-5-7-20/h3-15,21,25-26H,1-2H3/b22-15-

> <INCHI_KEY>
YXWCBRDRVXHABN-JCMHNJIXSA-N

> <FORMULA>
C28H22Cl2FNO3

> <MOLECULAR_WEIGHT>
510.39

> <EXACT_MASS>
509.0960771

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
50.12359218280274

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyano(4-fluoro-3-phenoxyphenyl)methyl 3-[(Z)-2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
7.26

> <JCHEM_LOGP>
7.193607997666667

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.311150636068998

> <JCHEM_PKA_STRONGEST_BASIC>
-3.750614600238744

> <JCHEM_POLAR_SURFACE_AREA>
59.32000000000001

> <JCHEM_REFRACTIVITY>
134.19789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flumethrin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1848

> <NAME>
Flumethrin

> <CAS>
69770-45-2

> <SYNONYMS>
Bayticol; Cyclopropanecarboxylic acid, 3-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethyl-, cyano(4-fluoro-3-phenoxyphenyl)methyl

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

$$$$