Mrv0541 12131414232D          

 13 13  0  0  0  0            999 V2000
   -0.3572    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.2062    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4437    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.2062    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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  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
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0807

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=C(Cl)C=CC(Cl)=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)

> <INCHI_KEY>
IWEDIXLBFLAXBO-UHFFFAOYSA-N

> <FORMULA>
C8H6Cl2O3

> <MOLECULAR_WEIGHT>
221.037

> <EXACT_MASS>
219.969399472

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
19.064660709916527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6-dichloro-2-methoxybenzoic acid

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.6812468110000003

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5424205974504703

> <JCHEM_PKA_STRONGEST_BASIC>
-4.952773309204579

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
49.38700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dicamba

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0807

> <NAME>
Dicamba

> <CAS>
1918-00-9

> <SYNONYMS>
2,5-Dichloro-6-methoxybenzoic acid; 2-Methoxy-3,6-dichlorobenzoic acid; 3,6-Dichloor-2-methoxy-benzoeizuur; 3,6-Dichlor-3-methoxy-benzoesaeure; 3,6-Dichloro-2-methoxybenzoic acid; Acido (3,6-dicloro-2-metossi)-benzoico; Banex; Banlen; Banvel; Banvel 4S; Banvel 4ws; Banvel CST; Banvel d; Banvel herbicide; Banvel II herbicide; Brush buster; Compound b dicamba; Dianat; Dianate; Dicambe; Fallowmaster; Kyselina 3,6-dichlor-2-methoxybenzoova; MDBA; Mediben; Metambane; Tracker; Trooper; Velsicol 58-CS-11; Velsicol compound "r"

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Amine; Herbicide; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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