Mrv0541 09261217512D          
 
 22 23  0  0  0  0            999 V2000
   14.5529  -11.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5488  -10.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8315   -9.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1185  -10.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0815  -11.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8399  -11.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9793  -10.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9793  -11.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6961  -11.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4088  -11.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4088  -10.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6961   -9.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1188   -9.7738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8278  -10.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5409   -9.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2541  -10.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9673   -9.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5427   -8.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8260  -11.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2661  -11.4199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4054   -9.7804    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.8440  -12.2486    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6  1  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1  2  2  0  0  0  0
 14 15  1  0  0  0  0
  2  3  1  0  0  0  0
 15 16  1  0  0  0  0
  3  4  2  0  0  0  0
 16 17  1  0  0  0  0
  4  5  1  0  0  0  0
 15 18  2  0  0  0  0
  5  6  2  0  0  0  0
 14 19  1  0  0  0  0
  7  8  2  0  0  0  0
  8 20  1  0  0  0  0
 20  1  1  0  0  0  0
  8  9  1  0  0  0  0
  4 21  1  0  0  0  0
  9 10  2  0  0  0  0
  6 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3824

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)C(C)OC1=CC=C(OC2=CC=C(Cl)C=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3

> <INCHI_KEY>
BACHBFVBHLGWSL-UHFFFAOYSA-N

> <FORMULA>
C16H14Cl2O4

> <MOLECULAR_WEIGHT>
341.186

> <EXACT_MASS>
340.02691435

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.71405804864279

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
4.716592692666667

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.892042225908184

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
83.7192

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diclofop methyl

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3824

> <NAME>
Diclofop-methyl

> <CAS>
51338-27-3

> <SYNONYMS>
2-(4-(2,4-Dichlorophenoxy)phenoxy)propanoic acid methyl ester; 2-[4-(2,4-Dichlorophenoxy)phenoxy]propanoic acid, methyl ester; Dichlofopmethyl; Dichlordiphenprop; Dichlorfop-methyl; Diclofop methyl ester; Hoe-grass; Hoegrass; Hoelon; Hoelon 3EC; Illoxan; Methyl 2-[4-(2,4-Dichlorophenoxy)phenoxy]propionate; Methyl diclofop; Methyldiclofop

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ether; Ester; Herbicide; Synthetic Compound

$$$$