Mrv1572004191601202D          

 20 20  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    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
    9.2881   -2.0625    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
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    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
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    7.8592   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 12  2  0  0  0  0
 17  6  1  0  0  0  0
 17 12  1  0  0  0  0
 18  8  1  0  0  0  0
 18 11  1  0  0  0  0
 19  1  1  0  0  0  0
 20  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004398

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCl)=C(\[H])COC(=O)COC1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11Cl3O3/c13-5-1-2-6-17-12(16)8-18-11-4-3-9(14)7-10(11)15/h1-4,7H,5-6,8H2/b2-1+

> <INCHI_KEY>
NEVMZYLKPFGDJB-OWOJBTEDSA-N

> <FORMULA>
C12H11Cl3O3

> <MOLECULAR_WEIGHT>
309.57

> <EXACT_MASS>
307.9773773

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
28.6348768003726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-4-chlorobut-2-en-1-yl 2-(2,4-dichlorophenoxy)acetate

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
3.839246784666666

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.942210052442409

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
72.6464

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorocrotyl ester of 2,4-D

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,4-D chlorocrotyl ester

> <CAS>
2971-38-2

$$$$