Mrv0541 02241204172D          

 15 15  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   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
    0.0000    0.0000    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   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  2  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  2  0  0  0  0
  4  9  1  0  0  0  0
  8 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
M  CHG  6   1  -1   2   1  10   1  11  -1  13   1  14  -1
M  END
> <DATABASE_ID>
T3D0103

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H

> <INCHI_KEY>
UATJOMSPNYCXIX-UHFFFAOYSA-N

> <FORMULA>
C6H3N3O6

> <MOLECULAR_WEIGHT>
213.1045

> <EXACT_MASS>
213.002184843

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
15.994547513725417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-trinitrobenzene

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
1.7931983839999999

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.22658533625036

> <JCHEM_POLAR_SURFACE_AREA>
137.45999999999998

> <JCHEM_REFRACTIVITY>
48.0321

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trinitrobenzene

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0103

> <NAME>
1,3,5-Trinitrobenzene

> <CAS>
99-35-4

> <SYNONYMS>
1,3, 5-Trinitrobenzene; 1,3,5-Trinitrobenzol; 2,4,6-trinitrobenzene; Benzite; S-trinitrobenzene; SYM-trinitrobenzene; Symmetric trinitrobenzene; SYN-trinitrobenzene; TNB; Trinitrobenzene

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Explosive Agent; Nitrite; Industrial/Workplace Toxin; Synthetic Compound

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