Mrv0541 02241204212D          

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Pb  0  2  0  0  0  0  0  0  0  0  0  0
    5.5759    0.7279    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8615    0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615   -0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470   -0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325    0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180    0.7279    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1470    0.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    1.5529    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8615    1.9654    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4325    1.9654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180   -0.9221    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7180   -1.7471    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0036   -0.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5759   -0.9221    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5759   -1.7471    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2904   -0.5096    0.0000 O   0  0  0  0  0  0  0  0  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  CHG  8   1   2   2  -1   8  -1  10   1  11  -1  13   1  14  -1  16   1
M  CHG  1  17  -1
M  END
> <DATABASE_ID>
T3D0334

> <DATABASE_NAME>
t3db

> <SMILES>
[Pb++].[O-]C1=C(C([O-])=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H3N3O8.Pb/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17;/h1,10-11H;/q;+2/p-2

> <INCHI_KEY>
WETZJIOEDGMBMA-UHFFFAOYSA-L

> <FORMULA>
C6HN3O8Pb

> <MOLECULAR_WEIGHT>
450.3

> <EXACT_MASS>
450.952999873

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
16.956083834371924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
λ²-lead(2+) ion 2,4,6-trinitrobenzene-1,3-bis(olate)

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.186067740666667

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.3704626508870783

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2526646232323166

> <JCHEM_PKA_STRONGEST_BASIC>
-8.230710547661833

> <JCHEM_POLAR_SURFACE_AREA>
183.57999999999998

> <JCHEM_REFRACTIVITY>
73.09449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
λ²-lead(2+) ion 2,4,6-trinitrobenzene-1,3-bis(olate)

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0334

> <NAME>
Lead styphnate

> <CAS>
15245-44-0

> <SYNONYMS>
Lead 2,4,6-trinitro-m-phenylene dioxide; Lead 2,4,6-trinitrobenzene-1,3-diolate; Lead 2,4,6-trinitroresorcinate; Lead styphnic acid; Lead trinitroresorcinate

> <TYPES>
Inorganic Compound; Lead Compound; Organic Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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