Mrv0541 02241204312D          

 15 15  0  0  0  0            999 V2000
   -2.8579   -3.3000    0.0000 O   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
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -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
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    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
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 Cl  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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0802

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)CCCOC1=CC=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H10Cl2O3/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)

> <INCHI_KEY>
YIVXMZJTEQBPQO-UHFFFAOYSA-N

> <FORMULA>
C10H10Cl2O3

> <MOLECULAR_WEIGHT>
249.091

> <EXACT_MASS>
248.0006996

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.482972616397678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2,4-dichlorophenoxy)butanoic acid

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.027321152666666

> <ALOGPS_LOGS>
-3.34

> <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>
46.53

> <JCHEM_REFRACTIVITY>
57.66980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyrac

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0802

> <NAME>
2,4-Dichlorophenoxybutyric acid

> <CAS>
94-82-6

> <SYNONYMS>
(2,4-Dichlorophenoxy)butyric acid; 2,4-(Dichlorophenoxy)butyric acid; 2,4-D Butyric; 2,4-D Butyric acid; 2,4-DB; 2,4-Dichlorophenoxybutyrate; 4-(2, 4-Dichlorophenoxy)butyric acid; 4-(2,4-DB); 4-(2,4-Dichlorophenoxy)butanoic acid; 4-(2,4-Dichlorophenoxy)butyric acid; Butirex; Butormone; Butoxon; Butoxone; Butoxone amine; Butoxone ester; Butyrac; Butyrac 118; Butyrac 200; Butyrac ester; Campbell's DB straight; Caswell No. 316; Dichlorophenoxy)butyric acid; Embutone; Embutox; Embutox e; Embutox klean-up; gamma-(2,4-Dichlorophenoxy)-butanoic acid; gamma-(2,4-Dichlorophenoxy)-butyric acid; gamma-(2,4-Dichlorophenoxy)butanoic acid; gamma-(2,4-Dichlorophenoxy)butyric acid; Legumex; Legumex d; Sys 67 Buratal; Venceweed

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Ether; Synthetic Compound

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