Mrv1652305271900252D          

 14 15  0  0  0  0            999 V2000
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  9  1  0  0  0  0
  1  9  2  0  0  0  0
 11  3  2  0  0  0  0
  7  1  1  0  0  0  0
  5  1  1  0  0  0  0
  2  7  2  0  0  0  0
  2 11  1  0  0  0  0
  4 10  2  0  0  0  0
  5 10  1  0  0  0  0
 13  4  1  0  0  0  0
  8  5  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  CHG  2  11   1  13   1
M  END
> <DATABASE_ID>
T3D0808

> <DATABASE_NAME>
t3db

> <SMILES>
C[N+]1=CC=C(C=C1)C1=CC=[N+](C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2

> <INCHI_KEY>
INFDPOAKFNIJBF-UHFFFAOYSA-N

> <FORMULA>
C12H14N2

> <MOLECULAR_WEIGHT>
186.253

> <EXACT_MASS>
186.115698458

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.00082744743047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1'-dimethyl-[4,4'-bipyridine]-1,1'-diium

> <ALOGPS_LOGP>
-4.20

> <JCHEM_LOGP>
-6.701610395610156

> <ALOGPS_LOGS>
-6.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_POLAR_SURFACE_AREA>
7.76

> <JCHEM_REFRACTIVITY>
59.19120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
starfire

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0808

> <NAME>
Paraquat dichloride

> <CAS>
1910-42-5

> <SYNONYMS>
1, 1'-Dimethyl-4,4'-bipyridynium dichloride; 1,1 -Dimethyl-4,4 -bipyridinium; 1,1'-Dimethyl-4, 4'-dipyridylium chloride; 1,1'-Dimethyl-4,4'-bipyridinium dichloride hydrate; 1,1'-Dimethyl-4,4'-bipyridynium dichloride; 1,1'-Dimethyl-4,4'-dipyridinium-dichlorid; 1,1'-Dimethyl-4,4'-dipyridylium dichloride; 1,1'-Dimethyl-[4,4'-bipyridin]-1,1'-diium dichloride; 1,1-Dimethyl-4,4-dipyridilium dichloride; 4,4'-Bipyridinium, 1,1'-dimethyl-, dichloride; 4,4'-Dimethyldipyridyl dichloride; Bipyridinium, 1,1'-dimethyl-4,4'-, dichloride; Cekuquat; Crisquat; Dextrone X; Dextrone-x; Dexuron; Dimethyl viologen chloride; Dimethyldipyridyl chloride; Dwuchlorek 1,1'-dwumetylo-4,4'-dwupirydyniowy; Esgram; Galokson; Goldquat 276; Gramixel; Gramoxone; Gramoxone D; Gramoxone dichloride; Gramoxone S; Gramoxone w; Gramuron; Herbaxon; Herboxone; Methyl viologen; Methyl viologen (reduced); Methyl viologen dichloride; Methyl-Viologen; Methylviologen chloride; N,N'-Dimethyl-4, 4'-dipyridylium dichloride; N,N'-Dimethyl-4,4'-bipyridinium dichloride; N,N'-Dimethyl-4,4'-bipyridylium dichloride; N,N'-Dimethyl-4,4'-dipyridylium dichloride; N,N'-Dimethylviologen; Ortho paraquat CL; Parakwat; Paraquat chloride; Paraquat CL; Paraquat, dichloride; Paraquat-dichloride; Pathclear; Pillarquat; Pillarxone; Toxer total

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Food Toxin; Metabolite; Herbicide; Lachrymator; Synthetic Compound

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