Mrv0541 02241204202D          

 13 13  0  0  0  0            999 V2000
    2.1434    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
    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
    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
    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  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
  3  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
  2  7  1  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 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  4   8   1   9  -1  11   1  12  -1
M  END
> <DATABASE_ID>
T3D0261

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3

> <INCHI_KEY>
XTRDKALNCIHHNI-UHFFFAOYSA-N

> <FORMULA>
C7H6N2O4

> <MOLECULAR_WEIGHT>
182.1335

> <EXACT_MASS>
182.03275669

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.454455506895723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-1,3-dinitrobenzene

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
2.366635584

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
91.63999999999999

> <JCHEM_REFRACTIVITY>
45.748599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dinitrotoluene

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0261

> <NAME>
2,6-Dinitrotoluene

> <CAS>
606-20-2

> <SYNONYMS>
1,3-Dinitro 2-methyl benzene; 1-Methyl-2,6-dinitrobenzene; 2,4-/2,6-Dinitrotoluene mixture; 2,6-dinitromethylbenzene; 2,6-DNT; 2-Methyl-1,3-dinitro-benzene; 2-methyl-1,3-dinitrobenzene; DNT

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

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