Mrv0541 02241204172D          

 14 14  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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  CHG  4   9   1  10  -1  12   1  13  -1
M  END
> <DATABASE_ID>
T3D0102

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC(=CC(=C1O)[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3

> <INCHI_KEY>
ZXVONLUNISGICL-UHFFFAOYSA-N

> <FORMULA>
C7H6N2O5

> <MOLECULAR_WEIGHT>
198.1329

> <EXACT_MASS>
198.027671312

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.556896171389457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-4,6-dinitrophenol

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.0630702623333335

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.449391805823027

> <JCHEM_PKA_STRONGEST_BASIC>
-7.777521249506401

> <JCHEM_POLAR_SURFACE_AREA>
111.87

> <JCHEM_REFRACTIVITY>
47.7295

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dinitro

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0102

> <NAME>
4,6-Dinitro-o-cresol

> <CAS>
534-52-1

> <SYNONYMS>
2, 4-Dinitro-o-cresol; 2,4-bis(hydroxy(oxido)amino)-6-methylphenol; 2,4-Dinitro-6-methylphenol; 2,4-Dinitro-o-cresol; 2-Methyl-4,6-dinitrophenol; 3, 5-Dinitro-2-hydroxytoluene; 3,5-Dinitro-2-hydroxytoluene; 4,6-Dinitro-2-methylphenol; 4,6-Dinitro-O-cresol; 4,6-DNOC; 6-Methyl-2,4-dinitrophenol; Antinonin; Antinonnin; Arborol; Capsine; Degrassan; Dekryll; Dekrysil; Detal; Detol; Dillex; Dinitro; Dinitro-o-cresol; Dinitrocresol; Dinitrodendtroxal; Dinitrol; Dinitromethyl cyclohexyltrienol; Dinitrosol; Dinoc; Dinok; Dinurania; Ditrosol; DNOC; Effusan; Elgetol; Elgetol 30; Elgetox; Elipol; Extrar; Flavin-samdoz; Hedolit; Hedolite; Krenite; Kreozan; Kresamone; Kresonite-e; Krezotol 50; Lipan; Neudorff DN 50; Nitrador; Nitrofan; Prokarbol; Rafex; Rafex 35; Raphatox; Sandolin; Selinon; Sinox; Trifocide; Trifrina; Winterwash

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Nitrite; Pollutant; Synthetic Compound

$$$$