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Compound 31
  CheckMol                        TMF02:r0:m0
MF=C12H7Cl3O2 MW=289.55
 17 18  0  2  0               999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118    0.7682   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3236    2.2809   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6236    0.0355   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0355    3.0372   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354    3.0491   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9354    0.7918   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2527    2.3045   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9472    2.3163   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2472    0.0591   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5409    3.0609   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2409    0.8154   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5291    4.5736   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    2.3282   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5291    0.0827   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8172    0.8391   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1054    0.1064   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3 02  0  1  0  0
  2  4 01  0  1  0  0
  3  5  1  0  0  0  0
  3  6 01  0  1  0  0
  4  7 02  0  1  0  0
  5  8  1  0  0  0  0
  6  9 02  0  1  0  0
  7 10  1  0  0  0  0
  8 11 02  0  1  0  0
  8 12 01  0  1  0  0
 11 13  1  0  0  0  0
 11 14 01  0  1  0  0
 12 15 02  0  1  0  0
 14 16 02  0  1  0  0
 16 17  1  0  0  0  0
  7  9 01  0  1  0  0
 15 16 01  0  1  0  0
M  END

Triclosan

₹ 0.00 0.00

Chemical Name - Triclosan
Mol Weight - 289.545
Smiles - Oc(cc(cc1)Cl)c1Oc(ccc(Cl)c1)c1Cl

Property Name	Property Value
Mol Name	Triclosan
Molweight	289.545
Monoisotopic Mass	287.951161
Clogp	4.5275
Clogs	-5.825
H Acceptors	2
H Donors	1
Total Surface Area	195.63
Relative Psa	0.11808
Polar Surface Area	29.46
Druglikeness	-2.0066
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	high
Shape Index	0.64706
Molecular Flexibility	0.42162
Molecular Complexity	0.68976
Fragments	1
Non H Atoms	17
Non Ch Atoms	5
Electronegative Atoms	5
Rotatable Bonds	2
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3 Atoms	2
Smiles	Oc(cc(cc1)Cl)c1Oc(ccc(Cl)c1)c1Cl
InChIKey	InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
InChI	XEFQLINVKFYRCS-UHFFFAOYSA-N

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Triclosan