Mrv1652306031607422D          

 16 16  0  0  0  0            999 V2000
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  7  2  0  0  0  0
 15  2  1  0  0  0  0
 15  7  1  0  0  0  0
 16  4  1  0  0  0  0
 16  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM013015

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)COC1=C(Cl)C=C(Cl)C(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8Cl3NO3/c1-2-15-7(14)4-16-9-6(11)3-5(10)8(12)13-9/h3H,2,4H2,1H3

> <INCHI_KEY>
KXAVVWXJUDQGDA-UHFFFAOYSA-N

> <FORMULA>
C9H8Cl3NO3

> <MOLECULAR_WEIGHT>
284.52

> <EXACT_MASS>
282.9569762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
25.07358510529271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-[(3,5,6-trichloropyridin-2-yl)oxy]acetate

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
3.205356178333333

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.410707859745861

> <JCHEM_POLAR_SURFACE_AREA>
48.42

> <JCHEM_REFRACTIVITY>
61.7558

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl [(3,5,6-trichloropyridin-2-yl)oxy]acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Acetic acid, [(3,5,6-trichloro-2-pyridinyl)oxy]-, ethyl ester

> <CAS>
60825-27-6

> <SYNONYMS>
Triclopyr-ethyl

$$$$