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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:41:27 UTC

Update Date

2022-03-07 02:55:44 UTC

HMDB ID

HMDB0038380

Secondary Accession Numbers

HMDB38380

Metabolite Identification

Common Name

Triton X 100

Description

Triton X 100 is listed in the EAFUS Food Additive Database (Jan. 2001) but with no reported uses.Triton X-100 (C14H22O(C2H4O)n) is a nonionic surfactant which has a hydrophilic polyethylene oxide group (on average it has 9.5 ethylene oxide units) and a hydrocarbon lipophilic or hydrophobic group. The hydrocarbon group is a 4-(1,1,3,3-tetramethylbutyl)-phenyl group. (Wikipedia).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 05061310252D          

 26 26  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 21 14  2  0  0  0  0
 21 15  1  0  0  0  0
 22 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23 20  1  0  0  0  0
 24  4  1  0  0  0  0
 24  5  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 26 22  1  0  0  0  0
M  END

HMDB0038380
     RDKit          3D
Triton X 100
 68 68  0  0  0  0  0  0  0  0999 V2000
    5.4811   -2.0494   -2.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9455   -2.0217   -0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2337   -3.4076   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234   -1.9946   -0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4794   -1.0436    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755    0.4128   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0414    1.0912    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1893    0.8645   -1.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    0.9195   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214    0.5408    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103    0.9568    0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883    1.8161   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0314    2.2442   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362    1.7888    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651    2.3088    0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317    1.8403   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7812    0.3711   -0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915   -0.4913    0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9525   -0.5380    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7548    0.6394    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2576    0.2614    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7949   -0.2421   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2690   -0.5854   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5040   -1.5825    0.6491 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806    2.1645   -1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4856    1.7523   -1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0935   -3.0132   -2.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1437   -1.2732   -2.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807   -2.2106   -2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -4.2239   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3032   -3.5544   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7080   -3.5064    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0858   -1.1043   -1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9101   -2.1935   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316   -2.8514   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5817   -1.2613    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0770   -1.2868    1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5363    0.7819    1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1392    2.1753    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0657    0.6174    1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0275    0.1237   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7111    1.8558   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7111    0.9456   -2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790   -0.1343    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390    0.6608    1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149    0.7028    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307    2.2438    1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929    1.9994    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321    3.4057    0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082    2.2504   -0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519    2.2582   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1889    0.1346   -1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770    0.0602   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565   -0.3923    1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474   -1.5630    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4026   -1.0469   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1862   -1.3241    1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7591    1.4592    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5033    1.0089    1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3176   -0.4979    1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7538    1.2134    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6959    0.5541   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2900   -1.1125   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5215   -1.0319   -1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9051    0.2988   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6763   -2.1123    0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730    2.8363   -1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798    2.0919   -1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  2  0
 26  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  7 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
 10 44  1  0
 11 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
M  END

  Mrv0541 05061310252D          

 26 26  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 21 14  2  0  0  0  0
 21 15  1  0  0  0  0
 22 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23 20  1  0  0  0  0
 24  4  1  0  0  0  0
 24  5  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 26 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038380

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)CC(C)(C)C1=CC=C(OCCCCCCCCCCO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H42O2/c1-23(2,3)20-24(4,5)21-14-16-22(17-15-21)26-19-13-11-9-7-6-8-10-12-18-25/h14-17,25H,6-13,18-20H2,1-5H3

> <INCHI_KEY>
YHBHQYRDAVETGQ-UHFFFAOYSA-N

> <FORMULA>
C24H42O2

> <MOLECULAR_WEIGHT>
362.5891

> <EXACT_MASS>
362.318480588

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
47.31594561290575

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]decan-1-ol

> <ALOGPS_LOGP>
7.95

> <JCHEM_LOGP>
7.391466755333334

> <ALOGPS_LOGS>
-6.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9916348738663627

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
112.82109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.34e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]decan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038380
     RDKit          3D
Triton X 100
 68 68  0  0  0  0  0  0  0  0999 V2000
    5.4811   -2.0494   -2.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9455   -2.0217   -0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2337   -3.4076   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234   -1.9946   -0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4794   -1.0436    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755    0.4128   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0414    1.0912    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1893    0.8645   -1.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    0.9195   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214    0.5408    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103    0.9568    0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883    1.8161   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0314    2.2442   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362    1.7888    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651    2.3088    0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317    1.8403   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7812    0.3711   -0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915   -0.4913    0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9525   -0.5380    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7548    0.6394    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2576    0.2614    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7949   -0.2421   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2690   -0.5854   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5040   -1.5825    0.6491 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806    2.1645   -1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4856    1.7523   -1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0935   -3.0132   -2.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1437   -1.2732   -2.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807   -2.2106   -2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -4.2239   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3032   -3.5544   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7080   -3.5064    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0858   -1.1043   -1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9101   -2.1935   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316   -2.8514   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5817   -1.2613    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0770   -1.2868    1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5363    0.7819    1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1392    2.1753    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0657    0.6174    1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0275    0.1237   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7111    1.8558   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7111    0.9456   -2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790   -0.1343    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390    0.6608    1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149    0.7028    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307    2.2438    1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929    1.9994    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321    3.4057    0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082    2.2504   -0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519    2.2582   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1889    0.1346   -1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770    0.0602   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565   -0.3923    1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474   -1.5630    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4026   -1.0469   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1862   -1.3241    1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7591    1.4592    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5033    1.0089    1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3176   -0.4979    1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7538    1.2134    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6959    0.5541   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2900   -1.1125   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5215   -1.0319   -1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9051    0.2988   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6763   -2.1123    0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730    2.8363   -1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798    2.0919   -1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  2  0
 26  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  7 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
 10 44  1  0
 11 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.207   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.127   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.104   0.976   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.564   3.644   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      18.672   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   23                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   24                                                            
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   18                                                       
CONECT   13   11   19                                                       
CONECT   14   16   21                                                       
CONECT   15   17   21                                                       
CONECT   16   14   22                                                       
CONECT   17   15   22                                                       
CONECT   18   12   25                                                       
CONECT   19   13   26                                                       
CONECT   20   23   24                                                       
CONECT   21   14   15   24                                                  
CONECT   22   16   17   26                                                  
CONECT   23    1    2    3   20                                             
CONECT   24    4    5   20   21                                             
CONECT   25   18                                                            
CONECT   26   19   22                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

COMPND    HMDB0038380
HETATM    1  C1  UNL     1       5.481  -2.049  -2.200  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.945  -2.022  -0.818  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.234  -3.408  -0.202  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.423  -1.995  -0.947  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.479  -1.044   0.128  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.376   0.413  -0.140  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.041   1.091   1.058  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.189   0.865  -1.304  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.969   0.920  -0.134  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.121   0.541   0.866  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.810   0.957   0.934  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.288   1.816  -0.058  1.00  0.00           C  
HETATM   13  O1  UNL     1      -0.031   2.244  -0.011  1.00  0.00           O  
HETATM   14  C13 UNL     1      -0.836   1.789   1.054  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.265   2.309   0.917  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.832   1.840  -0.426  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.781   0.371  -0.551  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.492  -0.491   0.395  1.00  0.00           C  
HETATM   19  C18 UNL     1      -4.952  -0.538   0.484  1.00  0.00           C  
HETATM   20  C19 UNL     1      -5.755   0.639   0.835  1.00  0.00           C  
HETATM   21  C20 UNL     1      -7.258   0.261   0.909  1.00  0.00           C  
HETATM   22  C21 UNL     1      -7.795  -0.242  -0.380  1.00  0.00           C  
HETATM   23  C22 UNL     1      -9.269  -0.585  -0.300  1.00  0.00           C  
HETATM   24  O2  UNL     1      -9.504  -1.582   0.649  1.00  0.00           O  
HETATM   25  C23 UNL     1       2.181   2.165  -1.035  1.00  0.00           C  
HETATM   26  C24 UNL     1       3.486   1.752  -1.108  1.00  0.00           C  
HETATM   27  H1  UNL     1       5.094  -3.013  -2.661  1.00  0.00           H  
HETATM   28  H2  UNL     1       5.144  -1.273  -2.887  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.581  -2.211  -2.165  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.880  -4.224  -0.840  1.00  0.00           H  
HETATM   31  H5  UNL     1       6.303  -3.554  -0.003  1.00  0.00           H  
HETATM   32  H6  UNL     1       4.708  -3.506   0.772  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.086  -1.104  -1.512  1.00  0.00           H  
HETATM   34  H8  UNL     1       2.910  -2.194  -0.007  1.00  0.00           H  
HETATM   35  H9  UNL     1       3.132  -2.851  -1.627  1.00  0.00           H  
HETATM   36  H10 UNL     1       6.582  -1.261   0.238  1.00  0.00           H  
HETATM   37  H11 UNL     1       5.077  -1.287   1.145  1.00  0.00           H  
HETATM   38  H12 UNL     1       5.536   0.782   1.997  1.00  0.00           H  
HETATM   39  H13 UNL     1       6.139   2.175   0.937  1.00  0.00           H  
HETATM   40  H14 UNL     1       7.066   0.617   1.135  1.00  0.00           H  
HETATM   41  H15 UNL     1       7.027   0.124  -1.419  1.00  0.00           H  
HETATM   42  H16 UNL     1       6.711   1.856  -1.136  1.00  0.00           H  
HETATM   43  H17 UNL     1       5.711   0.946  -2.267  1.00  0.00           H  
HETATM   44  H18 UNL     1       3.479  -0.134   1.681  1.00  0.00           H  
HETATM   45  H19 UNL     1       1.139   0.661   1.721  1.00  0.00           H  
HETATM   46  H20 UNL     1      -0.815   0.703   1.205  1.00  0.00           H  
HETATM   47  H21 UNL     1      -0.431   2.244   1.987  1.00  0.00           H  
HETATM   48  H22 UNL     1      -2.893   1.999   1.753  1.00  0.00           H  
HETATM   49  H23 UNL     1      -2.232   3.406   0.881  1.00  0.00           H  
HETATM   50  H24 UNL     1      -3.808   2.250  -0.577  1.00  0.00           H  
HETATM   51  H25 UNL     1      -2.152   2.258  -1.229  1.00  0.00           H  
HETATM   52  H26 UNL     1      -3.189   0.135  -1.595  1.00  0.00           H  
HETATM   53  H27 UNL     1      -1.677   0.060  -0.651  1.00  0.00           H  
HETATM   54  H28 UNL     1      -3.057  -0.392   1.457  1.00  0.00           H  
HETATM   55  H29 UNL     1      -3.147  -1.563   0.158  1.00  0.00           H  
HETATM   56  H30 UNL     1      -5.403  -1.047  -0.436  1.00  0.00           H  
HETATM   57  H31 UNL     1      -5.186  -1.324   1.294  1.00  0.00           H  
HETATM   58  H32 UNL     1      -5.759   1.459   0.061  1.00  0.00           H  
HETATM   59  H33 UNL     1      -5.503   1.009   1.837  1.00  0.00           H  
HETATM   60  H34 UNL     1      -7.318  -0.498   1.708  1.00  0.00           H  
HETATM   61  H35 UNL     1      -7.754   1.213   1.189  1.00  0.00           H  
HETATM   62  H36 UNL     1      -7.696   0.554  -1.162  1.00  0.00           H  
HETATM   63  H37 UNL     1      -7.290  -1.113  -0.789  1.00  0.00           H  
HETATM   64  H38 UNL     1      -9.522  -1.032  -1.298  1.00  0.00           H  
HETATM   65  H39 UNL     1      -9.905   0.299  -0.167  1.00  0.00           H  
HETATM   66  H40 UNL     1      -8.676  -2.112   0.836  1.00  0.00           H  
HETATM   67  H41 UNL     1       1.773   2.836  -1.824  1.00  0.00           H  
HETATM   68  H42 UNL     1       4.080   2.092  -1.915  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4    5
CONECT    3   30   31   32
CONECT    4   33   34   35
CONECT    5    6   36   37
CONECT    6    7    8    9
CONECT    7   38   39   40
CONECT    8   41   42   43
CONECT    9   10   10   26
CONECT   10   11   44
CONECT   11   12   12   45
CONECT   12   13   25
CONECT   13   14
CONECT   14   15   46   47
CONECT   15   16   48   49
CONECT   16   17   50   51
CONECT   17   18   52   53
CONECT   18   19   54   55
CONECT   19   20   56   57
CONECT   20   21   58   59
CONECT   21   22   60   61
CONECT   22   23   62   63
CONECT   23   24   64   65
CONECT   24   66
CONECT   25   26   26   67
CONECT   26   68
END

HMDB0038380
     RDKit          3D
Triton X 100
 68 68  0  0  0  0  0  0  0  0999 V2000
    5.4811   -2.0494   -2.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9455   -2.0217   -0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2337   -3.4076   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234   -1.9946   -0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4794   -1.0436    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755    0.4128   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0414    1.0912    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1893    0.8645   -1.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    0.9195   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214    0.5408    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103    0.9568    0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883    1.8161   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0314    2.2442   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362    1.7888    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651    2.3088    0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317    1.8403   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7812    0.3711   -0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915   -0.4913    0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9525   -0.5380    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7548    0.6394    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2576    0.2614    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7949   -0.2421   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2690   -0.5854   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5040   -1.5825    0.6491 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806    2.1645   -1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4856    1.7523   -1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0935   -3.0132   -2.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1437   -1.2732   -2.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807   -2.2106   -2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -4.2239   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3032   -3.5544   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7080   -3.5064    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0858   -1.1043   -1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9101   -2.1935   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316   -2.8514   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5817   -1.2613    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0770   -1.2868    1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5363    0.7819    1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1392    2.1753    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0657    0.6174    1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0275    0.1237   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7111    1.8558   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7111    0.9456   -2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790   -0.1343    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390    0.6608    1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149    0.7028    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307    2.2438    1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929    1.9994    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321    3.4057    0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082    2.2504   -0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519    2.2582   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1889    0.1346   -1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770    0.0602   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565   -0.3923    1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474   -1.5630    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4026   -1.0469   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1862   -1.3241    1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7591    1.4592    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5033    1.0089    1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3176   -0.4979    1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7538    1.2134    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6959    0.5541   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2900   -1.1125   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5215   -1.0319   -1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9051    0.2988   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6763   -2.1123    0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730    2.8363   -1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798    2.0919   -1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
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 22 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  2  0
 26  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  7 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
 10 44  1  0
 11 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
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 19 56  1  0
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 20 59  1  0
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 23 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-((1,1,3,3-Tetramethylbutyl)phenoxy)ethanol	HMDB
2-(4-(1,1,3,3-Tetramethylbutyl)phenoxy)ethanol	HMDB
2-(P-(1,1,3,3-Tetramethylbutyl)phenoxy)ethanol	HMDB
4-(1,1,3,3-Tetramethylbutyl)phenol, ethoxylated	HMDB
4-(1,1,3,3-Tetramethylbutyl)phenyl hydroxypoly(oxyethylene)	HMDB
4-Tert-octylphenyl peg ether	HMDB
Antarox a-200	HMDB
Ethoxylated P-tert-octylphenol	HMDB
Hydrol SW	HMDB
Octoxynol 5	HMDB
Octylphenoxy-ethanol	HMDB
Octylphenoxypolyethoxyethanol	HMDB
Polyethylene glycol mono(4-octylphenyl) ether	HMDB
Polyethylene glycol mono(4-tert-octylphenyl) ether	HMDB
Polyethylene glycol mono(octylphenyl) ether	HMDB
Polyethylene glycol mono(P-tert-octylphenyl) ether	HMDB
Polyethylene glycol monoether with P-tert-octylphenyl	HMDB
Polyethylene glycol octylphenol ether	HMDB
Polyethylene glycol P-1,1,3,3-tetramethylbutylphenyl ether	HMDB
Polyethylene glycol P-tert-octylphenyl ether	HMDB
Polyethylene glycol tert-octylphenyl ether	HMDB
Polyethyleneglycol 4-(tert-octyl)phenyl ether	HMDB
Polyoxyethylene 4-(1,1,3,3-tetramethylbutyl)phenyl ether	HMDB
Polyoxyethylene octyl phenyl ether	HMDB
Polyoxysthylene mono(octylphenyl) ether	HMDB
Preceptin	HMDB
Texofor FP 300	HMDB

Chemical Formula

C₂₄H₄₂O₂

Average Molecular Weight

362.5891

Monoisotopic Molecular Weight

362.318480588

IUPAC Name

10-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]decan-1-ol

Traditional Name

10-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]decan-1-ol

CAS Registry Number

9002-93-1

SMILES

CC(C)(C)CC(C)(C)C1=CC=C(OCCCCCCCCCCO)C=C1

InChI Identifier

InChI=1S/C24H42O2/c1-23(2,3)20-24(4,5)21-14-16-22(17-15-21)26-19-13-11-9-7-6-8-10-12-18-25/h14-17,25H,6-13,18-20H2,1-5H3

InChI Key

YHBHQYRDAVETGQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Phenylpropane
Fatty alcohol
Phenoxy compound
Phenol ether
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038380)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038380)

Source

Endogenous

Endogenous (HMDB: HMDB0038380)

Animal

Animal (HMDB: HMDB0038380)

Exogenous

Food

Food (HMDB: HMDB0038380)

Exogenous (HMDB: HMDB0038380)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038380)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038380)

Lipid metabolism pathway (HMDB: HMDB0038380)

Cellular process

Cell signaling (HMDB: HMDB0038380)

Biochemical process

Lipid transport (HMDB: HMDB0038380)

Role

Biological role

Energy source (HMDB: HMDB0038380)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038380)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	351.17 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	Not Available	Not Available
LogP	4.992 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.3e-05 g/L	ALOGPS
logP	7.95	ALOGPS
logP	7.39	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	112.82 m³·mol⁻¹	ChemAxon
Polarizability	47.32 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	192.623	31661259
DarkChem	[M-H]-	191.31	31661259
DeepCCS	[M+H]+	200.538	30932474
DeepCCS	[M-H]-	198.18	30932474
DeepCCS	[M-2H]-	231.067	30932474
DeepCCS	[M+Na]+	206.631	30932474
AllCCS	[M+H]+	199.3	32859911
AllCCS	[M+H-H2O]+	197.1	32859911
AllCCS	[M+NH4]+	201.3	32859911
AllCCS	[M+Na]+	201.9	32859911
AllCCS	[M-H]-	192.7	32859911
AllCCS	[M+Na-2H]-	194.6	32859911
AllCCS	[M+HCOO]-	196.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Triton X 100	CC(C)(C)CC(C)(C)C1=CC=C(OCCCCCCCCCCO)C=C1	2990.5	Standard polar	33892256
Triton X 100	CC(C)(C)CC(C)(C)C1=CC=C(OCCCCCCCCCCO)C=C1	2654.2	Standard non polar	33892256
Triton X 100	CC(C)(C)CC(C)(C)C1=CC=C(OCCCCCCCCCCO)C=C1	2717.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Triton X 100,1TMS,isomer #1	CC(C)(C)CC(C)(C)C1=CC=C(OCCCCCCCCCCO[Si](C)(C)C)C=C1	2731.9	Semi standard non polar	33892256
Triton X 100,1TBDMS,isomer #1	CC(C)(C)CC(C)(C)C1=CC=C(OCCCCCCCCCCO[Si](C)(C)C(C)(C)C)C=C1	2974.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Triton X 100 GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-7975000000-518697415211b9cfbe61	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triton X 100 GC-MS (1 TMS) - 70eV, Positive	splash10-00y0-8954500000-b56aef0e81cf05ca791b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triton X 100 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triton X 100 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triton X 100 10V, Positive-QTOF	splash10-03dj-0219000000-7b5d31de8f34ad114bf5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triton X 100 20V, Positive-QTOF	splash10-0btj-3789000000-85e6ec92d79de80e2903	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triton X 100 40V, Positive-QTOF	splash10-0bt9-7920000000-0852181b7220d78408be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triton X 100 10V, Negative-QTOF	splash10-03di-0039000000-a41b4a4605171d74f61b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triton X 100 20V, Negative-QTOF	splash10-0a4i-0196000000-c32f48ee3bae9bbf4516	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triton X 100 40V, Negative-QTOF	splash10-0a4r-1950000000-df316ded26e3e05735de	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triton X 100 10V, Positive-QTOF	splash10-01p9-1196000000-89fd70ce3f620fab5b56	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triton X 100 20V, Positive-QTOF	splash10-0a5j-7492000000-15de63693bfb34ad641d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triton X 100 40V, Positive-QTOF	splash10-0006-3900000000-035e7a652b34f29ccffe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triton X 100 10V, Negative-QTOF	splash10-03di-0009000000-a1ff3fc993337d4da646	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triton X 100 20V, Negative-QTOF	splash10-0bt9-0196000000-421fe9b14d87750e6258	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triton X 100 40V, Negative-QTOF	splash10-000i-0900000000-2be3da1d53c9b789ea3e	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017723

KNApSAcK ID

Not Available

Chemspider ID

30777247

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752352

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1295661

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Epstein E, Baginski ES, Zak B: Detergent altered alkaline phosphatase patterns of liver disease. Ann Clin Lab Sci. 1978 Jan-Feb;8(1):34-41. [PubMed:623428 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Triton X 100 (HMDB0038380)

MOL for HMDB0038380 (Triton X 100)

3D MOL for HMDB0038380 (Triton X 100)

3D SDF for HMDB0038380 (Triton X 100)

3D-SDF for HMDB0038380 (Triton X 100)

PDB for HMDB0038380 (Triton X 100)

3D PDB for HMDB0038380 (Triton X 100)

SMILES for HMDB0038380 (Triton X 100)

INCHI for HMDB0038380 (Triton X 100)

Structure for HMDB0038380 (Triton X 100)

3D Structure for HMDB0038380 (Triton X 100)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra