Mrv1572004191601262D          

 21 21  0  0  0  0            999 V2000
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 15  6  1  0  0  0  0
 15 14  2  0  0  0  0
 16 10  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  2  0  0  0  0
 20 10  1  0  0  0  0
 20 15  1  0  0  0  0
 21  9  1  0  0  0  0
 21 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004548

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(COC(=O)COC1=C(Cl)C=C(Cl)C=C1)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H22Cl2O3/c1-4-12(7-11(2)3)9-21-16(19)10-20-15-6-5-13(17)8-14(15)18/h5-6,8,11-12H,4,7,9-10H2,1-3H3

> <INCHI_KEY>
FWXSAXJNSVIOLZ-UHFFFAOYSA-N

> <FORMULA>
C16H22Cl2O3

> <MOLECULAR_WEIGHT>
333.25

> <EXACT_MASS>
332.0946

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.99442098390854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethyl-4-methylpentyl 2-(2,4-dichlorophenoxy)acetate

> <ALOGPS_LOGP>
5.99

> <JCHEM_LOGP>
5.512569534666667

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.942171331692533

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
85.0803

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-4-methylpentyl 2-(2,4-dichlorophenoxy)acetate

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,4-D 2-ethyl-4-methylpentyl ester

> <CAS>
53404-37-8

$$$$