Mrv0541 02241204172D          

 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
    1.4289    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    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
   -0.7145   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    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
  5 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>
T3D0094

> <DATABASE_NAME>
t3db

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

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

> <INCHI_KEY>
RMBFBMJGBANMMK-UHFFFAOYSA-N

> <FORMULA>
C7H6N2O4

> <MOLECULAR_WEIGHT>
182.1335

> <EXACT_MASS>
182.03275669

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.620859022405265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-2,4-dinitrobenzene

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
2.366635584

> <ALOGPS_LOGS>
-3.27

> <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>
9.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dinitrotoluene

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0094

> <NAME>
2,4-Dinitrotoluene

> <CAS>
121-14-2

> <SYNONYMS>
1-Methyl-2,4-dinitrobenzene; 2,4-Dinitro-1-methylbenzene; 2,4-Dinitromethylbenzene; 2,4-Dinitrotoluol; 2,4-DNT; 4-Methyl-1,3-dinitrobenzene; DNT

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

$$$$