Mrv0541 05061306332D          

 17 17  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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    0.0000    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  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
    0.0000    2.4750    0.0000 O   0  0  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   -1.2375    0.0000 O   0  0  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
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 11  2  0  0  0  0
 16 12  2  0  0  0  0
 17 12  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4873

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)C1=C(O)C(=CC(=C1)N(=O)=O)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3

> <INCHI_KEY>
OWZPCEFYPSAJFR-UHFFFAOYSA-N

> <FORMULA>
C10H12N2O5

> <MOLECULAR_WEIGHT>
240.2127

> <EXACT_MASS>
240.074621504

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
22.234600637422268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(butan-2-yl)-4,6-dinitrophenol

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.239226688666667

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.57479351268786

> <JCHEM_PKA_STRONGEST_BASIC>
-7.547019960102564

> <JCHEM_POLAR_SURFACE_AREA>
111.87

> <JCHEM_REFRACTIVITY>
61.48010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
caldon

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4873

> <NAME>
(±)-2-(1-Methylpropyl)-4,6-dinitrophenol

> <CAS>
88-85-7

> <SYNONYMS>
(±)-2-(1-methylpropyl)-4,6-dinitrophenol; 2,4-Dinitro-6-(1-methyl-propyl)phenol; 2,4-Dinitro-6-sec-butylphenol; 2-(1-Methylpropyl)-4,6-dinitro-Phenol; 2-(1-Methylpropyl)-4,6-Dinitrophenol; 2-Sec-butyl-4,6-dinitro-Phenol; 2-Sec-Butyl-4,6-dinitrophenol; 2-[1-Methylpropyl]-4,6-dinitrophenol; 4,6-Dinitro-2-(1-methyl-N-propyl)phenol; 4,6-Dinitro-2-(1-methyl-propyl)phenol; 4,6-Dinitro-2-sec-butylphenol; 4,6-Dinitro-O-sec-butylphenol; 6-Sec-Butyl-2,4-dinitrophenol; Aatox; Basanite; Blaartox; Butaphene; Caldon; Desicoil; Dibutox; Dinitrall; Dinitrax; Dinitro-3; Dinitro-O-sec-butylphenol; Dinitro-ortho-sec-butyl phenol; Dinoseb; Hivertox; Kiloseb; Nitropone c; Premerge 3; Sparic; Spurge; Subitex; Tubotox; Viruzona

> <TYPES>
Organic Compound; Pesticide; Food Toxin; Metabolite; Herbicide; Synthetic Compound; Acaricide

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