Mrv0541 08251413522D          

 26 26  0  0  0  0            999 V2000
    0.1649   -1.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793   -0.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496    0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641   -1.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -0.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    0.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -0.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    1.6817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641   -0.7933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938    2.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641   -2.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331    0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765   -0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765    0.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2620   -0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331   -1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476    0.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2620    0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476   -0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2620    1.4913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331   -0.9837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6910    2.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331   -2.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12  5  2  0  0  0  0
 13  6  2  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 20 14  1  0  0  0  0
 21 16  1  0  0  0  0
 21 20  2  0  0  0  0
 22 17  2  0  0  0  0
 22 20  1  0  0  0  0
 23 18  2  0  0  0  0
 23 21  1  0  0  0  0
 24 19  2  0  0  0  0
 24 22  1  0  0  0  0
 25 18  2  0  0  0  0
 26 19  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1665

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=C(C=C(C=C1)N=C=O)N=C=O.CC1=C(C=CC=C1N=C=O)N=C=O

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

> <INCHI_KEY>
LNKSOGFDOODVSP-UHFFFAOYSA-N

> <FORMULA>
C18H12N4O4

> <MOLECULAR_WEIGHT>
348.3123

> <EXACT_MASS>
348.085854892

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
16.58469724216372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-diisocyanato-2-methylbenzene; 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>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5826050803482805

> <JCHEM_POLAR_SURFACE_AREA>
58.86

> <JCHEM_REFRACTIVITY>
49.24320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-toluene diisocyanate; toluene diisocyanate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1665

> <NAME>
Toluene diisocyanate

> <CAS>
86-91-9

> <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; 2,4-Diisocyanato-1-methylbenzene (9CI); 2,4-Diisocyanatotoluene; 2,4-Toluene diisocyanate, homopolymer; 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; 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 TLC; Isocyanic acid, 4-methyl-m-phenylene ester; Isocyanic acid, 4-methyl-m-phenylene ester (8ci); Isocyanic acid, methylphenylene ester; Mondur TD; Mondur TD-80; Mondur TDS; Nacconate ioo; Poly(tolylene 2,4-diisocyanate) solution; RCRA waste no. U223; RCRA waste number U223; TDI; Tolueen-dIIsocyanaat; Toluen-disocianato; Toluene 2,4 Diisocyanate; Toluene 2,4-Diisocyanate; Toluene diisocyanic acid; TOLUENE, 2,4-DIISOCYANATE; Toluene-2,4-diisocyanate; Toluilenodwuizocyjanian; Toluylene-2,4-diisocyanate; Tolyene 2,4-diisocyanate; Tolylene 2,4-diisocyanate; Tolylene dIIsocyanate; Tolylene-2,4-diisocyanate; TuluylendIIsocyanat

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

$$$$