Mrv0541 02241204092D          

 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  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   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 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
  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  2  0  0  0  0
  9 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1667

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC=C(C=C1N=C=O)N=C=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3

> <INCHI_KEY>
DVKJHBMWWAPEIU-UHFFFAOYSA-N

> <FORMULA>
C9H6N2O2

> <MOLECULAR_WEIGHT>
174.1561

> <EXACT_MASS>
174.042927446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.5824818815426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-diisocyanato-1-methylbenzene

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
2.3057784906666665

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5826050803482805

> <JCHEM_POLAR_SURFACE_AREA>
58.86

> <JCHEM_REFRACTIVITY>
49.24320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
toluene diisocyanate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1667

> <NAME>
2,4-Toluene diisocyanate

> <CAS>
584-84-9

> <SYNONYMS>
2,4 Toluenediisocyanate; 2,4-/2,6-Toluene diisocyanate mixture; 2,4-Diisocyanate, Toluene; 2,4-Diisocyanato-1-methylbenzene; 2,4-Diisocyanato-1-methylbenzene (9CI); 2,4-Diisocyanatotoluene; 2,4-TDI; 2,4-Toluene diisocyanate, homopolymer; 2,4-Toluene diisocyanic acid; 2,4-Toluenediisocyanate; 2,4-Tolylene diisocyanate; 4-Methyl-1,3-phenylene diisocyanate; 4-Methyl-m-phenylene diisocyanate; 4-Methyl-m-phenylene isocyanate; 4-METHYL-m-PHENYLENEDIISOTHIOCYANATE; 4-Methyl-phenylene diisocyanate; 4-Methyl-phenylene isocyanate; Benzene, 2,4-diisocyanato-1-methyl-, homopolymer; Cresorcinol dIIsocyanate; Desmodur T80; Di-iso-cyanatoluene; Di-isocyanate de toluylene; DIIsocyanat-toluol; DIIsocyanate, toluene; DIIsocyanate, tolylene; DIIsocyanatomethylbenzene; DIIsocyanatotoluene; Hylene t; Hylene tcpa; Hylene TLC; Hylene TM; Hylene tm-65; Hylene TRF; Isocyanic acid, 4-methyl-m-phenylene ester; Isocyanic acid, 4-methyl-m-phenylene ester (8ci); Isocyanic acid, methylphenylene ester; Meta-tolylene dIIsocyanate; Mondur TD; Mondur td-80; Mondur TDS; Nacconate 100; Nacconate ioo; Niax tdi; Niax tdi-p; Poly(tolylene 2,4-diisocyanate) solution; RCRA waste no. U223; Rcra waste number U223; Rubinate tdi 80/20; Scuranate; TDI; Tolueen-dIIsocyanaat; Toluen-disocianato; Toluene 2,4-Diisocyanate; Toluene dIIsocyanate; TOLUENE, 2,4-DIISOCYANATE; Toluene-2,4-diisocyanate; Toluene-2,4-diyl diisocyanate; Toluilenodwuizocyjanian; Toluylene-2,4-diisocyanate; Tolyene 2,4-diisocyanate; Tolylene 2,4-diisocyanate; Tolylene dIIsocyanate; Tolylene-2,4-diisocyanate; TuluylendIIsocyanat; Voranate t-80, type I, type II

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Cyanide Compound; Pollutant; Volatile Isocyanate; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$