Mrv0541 02241204592D          

 14 14  0  0  0  0            999 V2000
    1.4289    2.4750    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    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0801

> <DATABASE_NAME>
t3db

> <SMILES>
CC(OC1=CC=C(Cl)C=C1Cl)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)

> <INCHI_KEY>
MZHCENGPTKEIGP-UHFFFAOYSA-N

> <FORMULA>
C9H8Cl2O3

> <MOLECULAR_WEIGHT>
235.064

> <EXACT_MASS>
233.985049536

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.91219110976758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.070411453666666

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.948297737340261

> <JCHEM_PKA_STRONGEST_BASIC>
-4.957957763014637

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
52.70930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+,-)-dichlorprop

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0801

> <NAME>
Dichlorprop

> <CAS>
120-36-5

> <SYNONYMS>
(+ Or -)-2-(2,4-dichlorophenoxy)propanoic acid; (+ Or -)-2-(2,4-dichlorophenoxy)propionic acid; (+-)-2-(2,4-Dichlorophenoxy)propanoic acid; (+-)-2-(2,4-Dichlorophenoxy)propionic acid; (+-)-Dichlorprop; (2R)-2-(2,4-Dichlorophenoxy)propanoic acid; (2R)-2-[(2,4-Dichlorophenyl)oxy]propanoic acid; 2, 4-Dichlorophenoxy-a-propionic acid; 2,4-D + dichlorprop (ester); 2,4-Dichlorophenoxy-.alpha.-propionic acid; 2,4-Dichlorophenoxy-a-propionic acid; 2,4-Dichlorophenoxy-alpha-propionic acid; 2-(2, 4-Dichlorophenoxy)propionic acid; 2-(2,4-(Dichlorophenoxy))propionic acid; 2-(2,4-Dichloor-fenoxy)-propionzuur; 2-(2,4-Dichlor-phenoxy)-propionsaeure; 2-(2,4-Dichlorophenoxy) propionic acid; 2-(2,4-Dichlorophenoxy)propanoic acid; 2-(2,4-Dichlorophenoxy)propionic acid; a-(2,4-Dichlorophenoxy)propionic acid; Acide 2-(2,4-dichloro-phenoxy)propionique; alpha-(2,4-Dichlorophenoxy) propionic acid; Alpha.-(2,4-dichlorophenoxy)propionic acid; Basagran DP; BH 2,4-DP; Campbell's redipon; Canapur DP; Caswell No. 320; Celatox DP; Celatox-DP; Cornox RD; Cornox RK; Cornox RK 64; Cornox RK extra concentrate; Cornoxynil; Desormone; Dichloroprop; Dichloroprop solution; Envert 171; Graminon-plus; Hedonal; Hedonal DP; Herbatox; Herbizid DP; Hormatox; Kildip; Mayclene; MSS 2,4-DP; Oxytril p; Polyclene; Polymone; Polytox; R-(+)-2-(2,4-Dichlorophenoxy)propionic acid; Seritox 50; Textrone m; Tri-cornox sprcial; U46 DP-FLUID; Ustilan NK25; Weedone 170; Weedone 2,4-DP; Weedone CB 1.3; Weedone DP

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Ether; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

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