Mrv0541 02241204362D          

 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
    2.1434   -0.4125    0.0000 N   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
    3.5724    0.4125    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
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1668

> <DATABASE_NAME>
t3db

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

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

> <INCHI_KEY>
RUELTTOHQODFPA-UHFFFAOYSA-N

> <FORMULA>
C9H6N2O2

> <MOLECULAR_WEIGHT>
174.1561

> <EXACT_MASS>
174.042927446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.372893518300003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
2.3057784906666665

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5719788088702238

> <JCHEM_POLAR_SURFACE_AREA>
58.86

> <JCHEM_REFRACTIVITY>
49.24320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-toluene diisocyanate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1668

> <NAME>
2,6-Toluene diisocyanate

> <CAS>
91-08-7

> <SYNONYMS>
1,3-Diisocyanato-2-methylbenzene; 1,3-Diisocyanatomethylbenzene; 2,4 + 2,6-Toluenediisocyanate; 2,4 and 2,6-TOLUENE DIISOCYANATE; 2,4- and 2,6-Toluene diisocyanate; 2,4-/2,6-Toluene diisocyanate mixture; 2,4-and2,6- Toluene Diisocyanate; 2,4-and2,6-Toluene Diisocyanate; 2,4-diisocyanato-1-methylbenzene; 2,4-Toluene diisocyanate; 2,4/2,6-Toluene diisocyanate isomeric mixture; 2,6-Diisocyanato-1-methylbenzene; 2,6-Diisocyanatotoluene; 2,6-diisocyanatotoluene monoformate; 2,6-Diisocyanatotoluene, conjugate diacid; 2,6-TDI; 2,6-Toluene diisocyanic acid; 2,6-toluene-diisocyanate; 2,6-Toluenediiosocyanate; 2,6-Tolylene diisocyanate; 2-Methyl-m-phenylene diisocyanate; 2-Methyl-m-phenylene isocyanate; 2-Methyl-meta-phenylene diisocyanate; 2-Methyl-meta-phenylene isocyanate; Benzene, 1,3-diisocyanatomethyl-, homopolymer; Desmodur T 80; desmodur t100; DIIsocyanatomethylbenzene; DIIsocyanatotoluene; Hylene tcpa; Hylene tic; Hylene TM; Hylene tm-65; Hylene TRF; Hylene-t; Isocyanic acid, 2-methyl-m-phenylene ester; Isocyanic acid, 2-methyl-meta-phenylene ester; Isocyanic acid, methyl-m-phenylene ester; M-tolylene dIIsocyanate; M-tolylidene dIIsocyanate; Meta-tolylene dIIsocyanate; Methyl-m-phenylene isocyanate; Methyl-meta-phenylene dIIsocyanate; Methylphenylene isocyanate; Mondur TD-80; Mondur-TD; mondur-td-80; nacconate-100; Rubinate tdi; rubinate tdi 80/20; TDI; Toluene 2,6-Diisocyanate; Toluene dIIsocy anates; Toluene dIIsocyanate; Toluene diisocyanate; Toluene dIIsocyanate (unspecified isomer); Toluene dIIsocyanate polymer; TOLUENE DIISOCYANATE, COMMERCIAL GRADE; TOLUENE DIISOCYANATE, MONOMER; Toluene-2,6-diisocyanate; Tolylene 2,6-diisocyanate; Tolylene dIIsocyanate; Tolylene dIIsocyanate, homopolymer; Tolylene isocyanate; Tolylene-2,6-diisocyanate

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

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