Mrv1572004191601272D          

 21 20  0  0  0  0            999 V2000
    0.5103    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331    1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7254   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2964    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7254   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0109    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2964   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0109   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  5  2  0  0  0  0
 13  5  1  0  0  0  0
 14  2  1  0  0  0  0
 14  7  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004552

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN(CC)CC.OC(=O)COC1=C(Cl)C=C(Cl)C(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H4Cl3NO3.C6H15N/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13;1-4-7(5-2)6-3/h1H,2H2,(H,12,13);4-6H2,1-3H3

> <INCHI_KEY>
ROKVVMOXSZIDEG-UHFFFAOYSA-N

> <FORMULA>
C13H19Cl3N2O3

> <MOLECULAR_WEIGHT>
357.66

> <EXACT_MASS>
356.0461256

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
20.91844127497037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3,5,6-trichloropyridin-2-yl)oxy]acetic acid; triethylamine

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.7026541676666667

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2772300955318534

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4111288118135645

> <JCHEM_POLAR_SURFACE_AREA>
59.42

> <JCHEM_REFRACTIVITY>
52.238099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triclopyr; triethylamine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Triclopyr triethylammonium salt

> <CAS>
57213-69-1

> <SYNONYMS>
Triclopyr-triethylammonium

$$$$