ContaminantDB: Showing structure for CHEM017947: 2,6-Di(butan-2-yl)phenol

21685
  -OEChem-10091913013D

37 37  0     1  0  0  0  0  0999 V2000
   -0.0017    0.0893   -1.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559   -0.5218   -0.5741 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4462    0.5720   -0.5109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1632   -0.2697    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728    0.2520    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047    0.0227   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711    0.4834   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -0.4555   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415   -1.9581   -0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505    1.9857   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881   -0.3412    1.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697    0.1847    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108   -0.1119    2.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215    1.9194   -0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356   -1.8510   -0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026   -0.4503   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    0.5872   -1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222    0.4409    0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4846    0.2062   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885   -0.1196   -0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405   -0.5106    0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2352   -2.1349    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132   -2.1741   -0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602   -2.6829   -0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473    2.0620    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8212    2.2488   -0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.7354   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953   -0.5707    2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736    0.3597    2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131   -0.1643    3.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0744    2.5762   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3728    2.2914   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745    1.9999   -1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0934   -2.5194   -0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955   -2.2810   -0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757   -1.8309   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705    0.6099   -2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 37  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21685

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
45
54
10
22
6
33
46
35
9
39
47
19
28
48
40
11
24
56
20
52
58
2
34
31
17
30
29
50
32
18
25
49
12
41
13
16
36
4
42
55
51
38
14
26
44
21
23
3
53
43
57
8
15
37
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
11 -0.15
12 -0.15
13 -0.15
2 0.14
28 0.15
29 0.15
3 0.14
30 0.15
37 0.45
4 -0.14
5 -0.14
6 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 10 hydrophobe
1 14 hydrophobe
1 15 hydrophobe
1 9 hydrophobe
6 4 5 6 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000054B500000001

> <PUBCHEM_MMFF94_ENERGY>
36.1407

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 16845575318048311987
11206711 2 16056611944955101825
11543360 7 18339642364034816508
11769659 78 18201718478827951374
124424 183 17489583433501462999
12491281 212 18259988149940582289
13172582 1 15430033292141151597
13571099 22 18060139787068292966
13705890 14 18342176708615135786
13760787 19 18059865016118890991
14181834 199 15266189575534032736
15309172 13 15502381110294296545
15375462 6 18269273641400697373
16752209 62 16271656589483743604
16945 1 15864063303860975085
17834072 14 15553870092739588330
18186145 218 17458340844746949764
19026448 4 18411138064681271311
19765921 60 17128163168557743568
20361792 2 15339121268557604545
20645476 183 17774441719159942388
20653085 51 18334018276428642585
23236772 104 17676479588617583785
23388829 49 15195284192340687299
23402539 116 17022616469019607214
23419403 2 13810190259247813425
23557571 272 17461452595808247827
23559900 14 18060414678219010402
2748010 2 15649041817827323190
276578 36 16226048842779113160
4990 188 17894632526210613883
633830 44 17312824870256738949
81228 2 15432593066842782848
93112 12 18411699880763339740

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
6.14
1.71
1.61
0.06
0.03
0.87
0.03
-1.98
-0.01
-0.5
0
-0.03
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
609.93

> <PUBCHEM_SHAPE_VOLUME>
179.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017947: 2,6-Di(butan-2-yl)phenol

Structure for CHEM017947: 2,6-Di(butan-2-yl)phenol