Compound 73
  CheckMol                        TMF02:r0:m0
MF=C9H8N2O2 MW=176.17
 13 11  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5106    0.0118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213    0.0236   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213   -4.2487   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095   -2.7380   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977   -1.2274   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6436   -3.8710   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.9119   -5.1574   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.9001   -2.5610   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.1542   -3.8592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249   -5.1456   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.4131   -2.5492   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.3186   -3.8356   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  2  0  0  0  0
  7  8 02  0  1  0  0
  7  9 01  0  1  0  0
  7 10  1  0  0  0  0
  8 11 01  0  1  0  0
  9 12 02  0  1  0  0
 11 13 02  0  1  0  0
 12 13 01  0  1  0  0
M  CHG  1   3  -1
M  CHG  1   6  -1
M  END

2D Structure

Toluene Di Isocyanate

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Chemical Name - Toluene Di Isocyanate
Mol Weight - 92.1405
Smiles - Cc1ccccc1.[N-]=C=O.[N-]=C=O
InChI - FZDRZJKVIDHUAE-UHFFFAOYSA-N
InChIKey - InChI=1S/C7H8.2CNO/c1-7-5-3-2-4-6-7;2*2-1-3/h2-6H,1H3;;/q;2*-1

Property Name	Property Value
Mol Name	Toluene Di Isocyanate
Molweight	92.1405
Monoisotopic Mass	92.0626
Clogp	2.0035
Clogs	-1.96
Total Surface Area	85.52
Druglikeness	-2.4742
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	high
Shape Index	0.71429
Molecular Complexity	0.64864
Fragments	3
Non H Atoms	7
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	1
Symmetric Atoms	2
Smiles	Cc1ccccc1.[N-]=C=O.[N-]=C=O
InChIKey	InChI=1S/C7H8.2CNO/c1-7-5-3-2-4-6-7;22-1-3/h2-6H,1H3;;/q;2-1
InChI	FZDRZJKVIDHUAE-UHFFFAOYSA-N

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1 — Toluene Di Isocyanate | 2 — Toluene Di Isocyanate