
 hexachlorophene

 27 28  0  0  0  0  0  0  0  0999 V2000
   -2.8664    0.3104   -2.2127 C   0  0  0  0  0
   -2.9183   -0.9995   -2.6681 C   0  0  0  0  0
   -2.1241   -1.9879   -2.0738 C   0  0  0  0  0
   -1.2666   -1.6943   -0.9957 C   0  0  0  0  0
   -1.1904   -0.3468   -0.5687 C   0  0  0  0  0
   -1.9995    0.6387   -1.1704 C   0  0  0  0  0
   -1.9743    2.2983   -0.6739 Cl  0  0  0  0  0
   -0.0869    0.1198    0.6924 Cl  0  0  0  0  0
   -0.4256   -2.7961   -0.3601 C   0  0  0  0  0
   -1.1799   -4.0253    0.1315 C   0  0  0  0  0
   -0.8621   -5.2925   -0.3946 C   0  0  0  0  0
   -1.5482   -6.4447    0.0085 C   0  0  0  0  0
   -2.5552   -6.3635    0.9600 C   0  0  0  0  0
   -2.8677   -5.1259    1.5243 C   0  0  0  0  0
   -2.1825   -3.9602    1.1266 C   0  0  0  0  0
   -2.5607   -2.4503    1.8978 Cl  0  0  0  0  0
   -4.1195   -5.1094    2.7210 Cl  0  0  0  0  0
   -1.1500   -7.9816   -0.6658 Cl  0  0  0  0  0
    0.1517   -5.3916   -1.3151 O   0  0  0  0  0
   -2.1686   -3.2716   -2.5548 O   0  0  0  0  0
   -3.9691   -1.3938   -3.9786 Cl  0  0  0  0  0
   -3.4873    1.0751   -2.6721 H   0  0  0  0  0
    0.1555   -2.4414    0.4958 H   0  0  0  0  0
    0.3325   -3.0632   -1.1063 H   0  0  0  0  0
   -3.0879   -7.2585    1.2719 H   0  0  0  0  0
    0.2098   -6.3234   -1.5982 H   0  0  0  0  0
   -2.7804   -3.2875   -3.3156 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  3  4  2  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  9 10  1  0  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 19  1  0  0  0
 12 13  2  0  0  0
 12 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  2  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 19 26  1  0  0  0
 20 27  1  0  0  0
M  END

>  <Chemical Name>
hexachlorophene

>  <PubChem CID>
3598

>  <Formula>
C13H6Cl6O2

>  <Molecular Weight>
406.889000

>  <IUPAC Name>
3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol

>  <XlogP>
7.500

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl

>  <Isomeric SMILES>
C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl

>  <InChI Std. ID>
InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2

>  <InChI Key>
ACGUYXCXAPNIKK-UHFFFAOYSA-N

