
 Triton X-100

 44 44  0  0  0  0  0  0  0  0999 V2000
    1.1583   -0.1039    0.2563 C   0  0  0  0  0
    2.6740   -0.4276    0.3320 C   0  0  0  0  0
    2.9285   -1.0780    1.6994 C   0  0  0  0  0
    2.9689   -1.4474   -0.7786 C   0  0  0  0  0
    3.4311    0.9283    0.1431 C   0  0  0  0  0
    4.9917    1.0823    0.1633 C   0  0  0  0  0
    5.6054    0.6708    1.5206 C   0  0  0  0  0
    5.6821    0.2104   -0.9085 C   0  0  0  0  0
    5.2739    2.5894   -0.1084 C   0  0  0  0  0
    5.4672    3.0813   -1.4120 C   0  0  0  0  0
    5.7130    4.4379   -1.6614 C   0  0  0  0  0
    5.7441    5.3516   -0.6111 C   0  0  0  0  0
    5.5502    4.8890    0.6880 C   0  0  0  0  0
    5.3049    3.5329    0.9365 C   0  0  0  0  0
    5.9582    6.6970   -0.7296 O   0  0  0  0  0
    5.7853    7.2490   -2.0409 C   0  0  0  0  0
    5.7190    8.7682   -1.9077 C   0  0  0  0  0
    6.9812    9.2901   -1.4989 O   0  0  0  0  0
    0.8962    0.3399   -0.7109 H   0  0  0  0  0
    0.8634    0.6008    1.0419 H   0  0  0  0  0
    0.5495   -1.0074    0.3793 H   0  0  0  0  0
    2.8340   -0.3492    2.5113 H   0  0  0  0  0
    3.9166   -1.5389    1.7565 H   0  0  0  0  0
    2.2064   -1.8803    1.8937 H   0  0  0  0  0
    2.9186   -0.9836   -1.7694 H   0  0  0  0  0
    2.2406   -2.2673   -0.7634 H   0  0  0  0  0
    3.9493   -1.9132   -0.6611 H   0  0  0  0  0
    3.0330    1.6159    0.9059 H   0  0  0  0  0
    3.0809    1.3471   -0.8136 H   0  0  0  0  0
    5.0223    1.0479    2.3677 H   0  0  0  0  0
    6.6299    1.0494    1.6235 H   0  0  0  0  0
    5.6724   -0.4149    1.6294 H   0  0  0  0  0
    5.1604    0.2529   -1.8710 H   0  0  0  0  0
    5.7355   -0.8398   -0.6104 H   0  0  0  0  0
    6.7184    0.5307   -1.0750 H   0  0  0  0  0
    5.4305    2.4158   -2.2722 H   0  0  0  0  0
    5.8793    4.7442   -2.6885 H   0  0  0  0  0
    5.5742    5.5891    1.5190 H   0  0  0  0  0
    5.1335    3.2336    1.9677 H   0  0  0  0  0
    4.8487    6.8951   -2.4879 H   0  0  0  0  0
    6.6437    6.9688   -2.6632 H   0  0  0  0  0
    4.9767    9.0643   -1.1598 H   0  0  0  0  0
    5.4599    9.2258   -2.8668 H   0  0  0  0  0
    7.2387    8.7863   -0.7045 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  9  1  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 44  1  0  0  0
M  END

>  <Chemical Name>
Triton X-100

>  <PubChem CID>
5590

>  <Formula>
C16H26O2

>  <Molecular Weight>
250.382000

>  <IUPAC Name>
2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCO

>  <Isomeric SMILES>
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCO

>  <InChI Std. ID>
InChI=1S/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3

>  <InChI Key>
JYCQQPHGFMYQCF-UHFFFAOYSA-N

