Mrv1572004221604082D          

 16 15  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
    5.7158   -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
    7.1447   -0.8250    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
   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
    5.0013   -0.4125    0.0000 C   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
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  5  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   -1.2375    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  2  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15  5  1  0  0  0  0
 15  9  1  0  0  0  0
M  CHG  2  14  -1  16   1
M  END
> <DATABASE_ID>
CHEM017675

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[O-]C(=O)CCCOC1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10Cl2O3.Na/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14;/h3-4,6H,1-2,5H2,(H,13,14);/q;+1/p-1

> <INCHI_KEY>
PPKIJAQKBAYNNL-UHFFFAOYSA-M

> <FORMULA>
C10H9Cl2NaO3

> <MOLECULAR_WEIGHT>
271.07

> <EXACT_MASS>
269.9826438

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
23.026105801589935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 4-(2,4-dichlorophenoxy)butanoate

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.027321152666666

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5782407734009865

> <JCHEM_PKA_STRONGEST_BASIC>
-4.894596987492039

> <JCHEM_POLAR_SURFACE_AREA>
49.36

> <JCHEM_REFRACTIVITY>
68.50690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 4-(2,4-dichlorophenoxy)butanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,4-DB-sodium

> <CAS>
10433-59-7

> <SYNONYMS>
sodium 4-(2,4-dichlorophenoxy)butanoate

$$$$