Mrv0541 02231217442D          

 13 13  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 O   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>
T3D0087

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC=C(C=C1[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H

> <INCHI_KEY>
UFBJCMHMOXMLKC-UHFFFAOYSA-N

> <FORMULA>
C6H4N2O5

> <MOLECULAR_WEIGHT>
184.1064

> <EXACT_MASS>
184.012021248

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.476199987585646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dinitrophenol

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
1.549648873

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.035165331985295

> <JCHEM_PKA_STRONGEST_BASIC>
-7.796771782423179

> <JCHEM_POLAR_SURFACE_AREA>
111.87

> <JCHEM_REFRACTIVITY>
42.6883

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dinitrophenol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0087

> <NAME>
2,4-Dinitrophenol

> <CAS>
51-28-5

> <SYNONYMS>
1'alpha-2,4-Dinitrophenol; 1-Hydroxy-2,4-dinitrobenzene; 2,4 Dinitrophenol; 2,4-DNP; Aldifen; Alpha-dinitrophenol; Alpha.-dinitrophenol; Dinitra; Dinitrophenol; Dinofan; DNF; DNP; Fenoxyl; Fenoxyl carbon N; Maroxol-50; NIN; Nitro kleenup; Osmoplastic-R; Osmotox-plus; Solfo black; Tertrosulfur black PB; Tertrosulfur PBR; Tertrosulphur black PB; Tertrosulphur PBR

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Aromatic Hydrocarbon; Pesticide; Nitrite; Pollutant; Food Toxin; Industrial/Workplace Toxin; Synthetic Compound

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