Mrv1572004191601232D          

 15 14  0  0  0  0            999 V2000
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 14  7  1  0  0  0  0
M  CHG  2  13  -1  15   1
M  END
> <DATABASE_ID>
CHEM004496

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[O-]C(=O)COC1=C(Cl)C=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H5Cl3O3.Na/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13;/h1-2H,3H2,(H,12,13);/q;+1/p-1

> <INCHI_KEY>
KXVMKVOQCMSZSZ-UHFFFAOYSA-M

> <FORMULA>
C8H4Cl3NaO3

> <MOLECULAR_WEIGHT>
277.46

> <EXACT_MASS>
275.9123714

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
21.01562607198205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2-(2,4,5-trichlorophenoxy)acetate

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.1056918876666666

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.561490697444677

> <JCHEM_PKA_STRONGEST_BASIC>
-4.95086257187572

> <JCHEM_POLAR_SURFACE_AREA>
49.36

> <JCHEM_REFRACTIVITY>
63.8573

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 2,4,5-trichlorophenoxyacetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,4,5-T salts

> <CAS>
13560-99-1

$$$$