Mrv0541 02241204312D          

 14 14  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
    2.8579    2.4750    0.0000 C   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
    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
    0.7145   -1.2375    0.0000 Cl  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
  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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0803

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)COC1=CC(Cl)=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)

> <INCHI_KEY>
SMYMJHWAQXWPDB-UHFFFAOYSA-N

> <FORMULA>
C8H5Cl3O3

> <MOLECULAR_WEIGHT>
255.483

> <EXACT_MASS>
253.930427147

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.506000246678333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2,4,5-trichlorophenoxy)acetic acid

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.1056918876666666

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.561490697444677

> <JCHEM_PKA_STRONGEST_BASIC>
-4.95086257187572

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
53.0202

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fortex

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0803

> <NAME>
2,4,5-Trichlorophenoxyacetic acid

> <CAS>
93-76-5

> <SYNONYMS>
(2,4, 5-Trichlorophenoxy)acetic acid; (2,4,5-Trichlor-phenoxy)-essigsaeure; (2,4,5-Trichlorophenoxy)acetic acid; (2,4,5-Trichlorphenoxy)essigsaeure; 2,4,5-(Trichlorophenoxy)acetic acid; 2,4,5-T; 2,4,5-T acid; 2,4,5-Trichlorophenoxyacetate; 2,4,5-Trichlorphenoxyessigsaeure; 4,5-Trichlorophenoxyacetic acid; 93-76-5 (FREE ACID); Acide 2,4,5-trichloro phenoxyacetique; Acido (2,4,5-tricloro-fenossi)-acetico; Arbokan; BCF-bushkiller; Brush killer; Brush rhap; Brush tox; Brush-off 445 low volatile brush killer; Brushtox; Caswell No. 881; Crossbow; Debroussaillant concentre; Debroussaillant super concentre; Decamine 4T; Ded-weed; Ded-weed brush killer; Ded-weed lv-6 brush kil and t-5 brush kil; Dinoxol; Envert-t; Estercide t-2 and t-245; Esteron; Esteron 245; Esteron 245 be; Esteron brush killer; Farmco fence rider; Fence rider; Forron; Forst U 46; Fortex; Fruitone a; Inverton 245; Line rider; Lo-vol; Phortox; RCRA waste no. U232; Reddon; Reddox; Spontox; Super d weedone; T-nox; Tippon; Tippontormona; Tormona; Transamine; Tributon; Trinoxol; Trioxon; Trioxone; VEON; Verton 2-T; Verton 2T; Visko rhap; Visko rhap low volatile ester; Weedar; Weedone; Weedone 2,4,5-T

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

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