Mrv1572004191601182D          

 21 21  0  0  0  0            999 V2000
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    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
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    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
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -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
   16.4328   -2.0625    0.0000 Cl  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
   12.1460    0.4125    0.0000 O   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
   13.5749   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
 14  6  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 15  2  0  0  0  0
 19  7  1  0  0  0  0
 19 11  1  0  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
 21  9  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004341

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H20Cl2O4/c1-3-4-7-19-11(2)9-21-15(18)10-20-14-6-5-12(16)8-13(14)17/h5-6,8,11H,3-4,7,9-10H2,1-2H3

> <INCHI_KEY>
LRWRQXJLRYTGCK-UHFFFAOYSA-N

> <FORMULA>
C15H20Cl2O4

> <MOLECULAR_WEIGHT>
335.22

> <EXACT_MASS>
334.0738645

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
34.28055419859581

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-butoxypropyl 2-(2,4-dichlorophenoxy)acetate

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
4.341039798333332

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.09257685449264

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
82.3204

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-butoxypropyl 2-(2,4-dichlorophenoxy)acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,4-D propylene glycol butyl ether ester

> <CAS>
1320-18-9

> <SYNONYMS>
2,4-D 2-butoxymethylethyl ester

$$$$