Mrv1572004191601192D          

 20 20  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
    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
   10.0026   -0.8250    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
   15.0039   -2.0625    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
   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
   11.4315   -0.8250    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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  8  7  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  2  0  0  0  0
 18  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 19 14  1  0  0  0  0
 20 10  1  0  0  0  0
 20 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004363

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCOCCOC(=O)COC1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H18Cl2O4/c1-2-3-6-18-7-8-19-14(17)10-20-13-5-4-11(15)9-12(13)16/h4-5,9H,2-3,6-8,10H2,1H3

> <INCHI_KEY>
ZMWGIGHRZQTQRE-UHFFFAOYSA-N

> <FORMULA>
C14H18Cl2O4

> <MOLECULAR_WEIGHT>
321.19

> <EXACT_MASS>
320.0582145

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
32.78296147608562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
3.924464773666667

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0754282175307575

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
77.9016

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-D, butoxyethyl ester

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,4-D butoxyethyl ester

> <CAS>
1929-73-3

> <SYNONYMS>
2,4-D 2-butoxyethyl ester; 2,4-D-Butotyl; 2-butoxyethyl 2-(2,4-dichlorophenoxy)acetate

$$$$