Mrv1652304062013042D          

 13 13  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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    0.8250    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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0248

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)COC1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)

> <INCHI_KEY>
OVSKIKFHRZPJSS-UHFFFAOYSA-N

> <FORMULA>
C8H6Cl2O3

> <MOLECULAR_WEIGHT>
221.037

> <EXACT_MASS>
219.969399472

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
19.278179285332342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.5016472113333332

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.810420026032979

> <JCHEM_PKA_STRONGEST_BASIC>
-4.943780211535926

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
48.2154

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rhodia

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0248

> <NAME>
2,4-Dichlorophenoxyacetic acid

> <CAS>
94-75-7

> <SYNONYMS>
(2, 4-Dichlorophenoxy)acetic acid; (2,4-dichlorophenoxy)-Acetic acid; (2,4-Dichlorophenoxy)acetic acid; (2,4-Dichlorophenyloxy)acetic acid; (2,4-Dichlorphenoxy)acetic acid; (Dichlorophenoxy)acetic acid; 2,4-D; 2,4-D Mecoprop; 2,4-Dichlorophenoxyacetate; 2,4-Dichlorophenoxyethanoic acid; Agrotect; Amidox; Aminopielik 50SL; Amoxone; Aqua-Kleen; Atlas D; B-Selektonon; Barrage HF; Brush-rhap; Chipco turf herbicide D; Chipco turf herbicide quot DQuot; Chloroxone; Crop rider; Crotilin; Dacamine; Debroussaillant 600; Decamine; Ded-Weed; Ded-Weed LV-69; Desormone; Dezormon; Diclordon; Dicopur; Dicotox; Dinoxol; DMA-4; Dormone; Emulsamine bk; Emulsamine E-3; Envert 171; Envert dt; Esteron; Esteron 44 weed killer; Esteron 76 BE; Esteron 99; Esteron 99 concentrate; Esteron brush killer; Esterone; Esterone four; Estone; Farmco; Fernesta; Fernimine; Fernoxone; Ferxone; Foredex 75; Formula 40; Hedonal; Herbidal; Huragan; Ipaner; Krotiline; Lawn-keep; Macrondray; Miracle; Monosan; Mota Maskros; Moxone; Netagrone; Netagrone 600; Pennamine; Pennamine D; Phenox; Pielik; Planotox; Plantgard; Rhodia; Salvo; Spontox; Spritz-hormin/2,4-D; Spritz-hormit/2,4-D; Super D weedone; Superormone concentre; Tiller S; Transamine; Tributon; Trinoxol; Uniso; Vergemaster; Verton; Verton 2-D; Verton 2D; Verton D; Vertron 2D; Vidon 638; Visko-rhap; Weed tox; Weed-ag-bar; Weed-B-gon; Weed-Rhap; Weedar; Weedar-64; Weedatul; Weedez wonder bar; Weedone; Weedone LV4; Weedtrol

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

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