TNL
  Mrv0541 02231215382D          

 16 16  0  0  0  0            999 V2000
    0.4705    0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    0.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705   -0.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850   -0.9607    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1850   -1.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8994   -0.5482    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2440   -0.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584   -0.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729   -0.9607    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6729   -1.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3874   -0.5482    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9584    0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    0.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    1.5143    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9584    1.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705    1.9268    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  CHG  6   4   1   6  -1   9   1  11  -1  14   1  16  -1
M  END
> <DATABASE_ID>
T3D0082

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3

> <INCHI_KEY>
SPSSULHKWOKEEL-UHFFFAOYSA-N

> <FORMULA>
C7H5N3O6

> <MOLECULAR_WEIGHT>
227.1311

> <EXACT_MASS>
227.017834907

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
17.897497947806563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-1,3,5-trinitrobenzene

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
2.306619773333334

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.99115470103241

> <JCHEM_POLAR_SURFACE_AREA>
137.45999999999998

> <JCHEM_REFRACTIVITY>
53.07330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-tnt

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0082

> <NAME>
2,4,6-Trinitrotoluene

> <CAS>
118-96-7

> <SYNONYMS>
1-Methyl-2,4,6-trinitrobenzene; 2,4,6-TNT; 2,4,6-Trinitrotoluol; s-Trinitrotoluol; sym-Trinitrotoluol; TNT; Trinitrotoluene; Trinitrotoluol; Tritol; Trotyl

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

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