Chem Chloral Trichloroacetaldehyde

Compound 26
  CheckMol                        TMF02:r0:m0
MF=C4H2Cl6O2 MW=294.78
 12 10  0  0  0               999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    1.1575   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298    0.2084   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446    2.3150   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    2.1298   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1042    3.6114   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9079    2.4076   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9355    1.2733   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0699    0.3241   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9632    0.1389   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7780    2.2456   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211    3.7272   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END

Chloral [Trichloroacetaldehyde]

₹ 0.00 0.00

Chemical Name - Chloral [Trichloroacetaldehyde]
Mol Weight - 147.388
Smiles - O=CC(Cl)(Cl)Cl.O=CC(Cl)(Cl)Cl

Property Name	Property Value
Mol Name	Chloral [Trichloroacetaldehyde]
Molweight	147.388
Monoisotopic Mass	145.909296
Clogp	1.2827
Clogs	-1.893
H Acceptors	1
Total Surface Area	89.71
Relative Psa	0.14536
Polar Surface Area	17.07
Druglikeness	-4.3208
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	high
Shape Index	0.66667
Molecular Flexibility	0.73779
Molecular Complexity	0.89588
Fragments	2
Non H Atoms	6
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	1
Sp3 Atoms	1
Symmetric Atoms	2
Smiles	O=CC(Cl)(Cl)Cl.O=CC(Cl)(Cl)Cl
InChIKey	InChI=1S/2C2HCl3O/c23-2(4,5)1-6/h21H
InChI	BVFDUKJYTCHZNE-UHFFFAOYSA-N

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Chloral [Trichloroacetaldehyde]