ContaminantDB: Showing structure for CHEM045234: O,O-diisobutyl dithiophosphate

75261
  -OEChem-10101916133D

32 31  0     0  0  0  0  0  0999 V2000
   -0.0662   -2.6292   -1.6602 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254   -2.6086    1.7884 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391   -1.6050    0.2027 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5314   -0.9876    0.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051   -0.2197    0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904    0.8309    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    1.1601   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521   -0.1824   -0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010   -0.2624   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276    1.7649    1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8345    1.6391   -0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268    1.9744    0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339    1.1256   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8240    0.2832    0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041    1.6633   -1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190   -0.8443   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953    0.3333   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837   -0.8264   -1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7025   -0.7796    0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0070    2.4879    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537    2.3237    0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418    1.2043    1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5319    2.3434   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4136    0.9800   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1400    2.2124   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246    2.9886    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239    1.5097    1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    2.0621    1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6252    2.1395   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    0.5777   -1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    0.6382    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308   -2.9668   -1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75261

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
28
26
7
8
23
25
15
3
4
16
22
19
5
9
24
6
18
11
14
17
13
27
20
2
12
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
2 -0.68
3 1.47
32 0.18
4 -0.55
5 -0.55
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 6 10 11 hydrophobe
3 7 12 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000125FD00000001

> <PUBCHEM_MMFF94_ENERGY>
7.8628

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17625840614380392110
13294875 104 18339344302427165578
13618510 140 18411140207917840541
14250199 8 17983016648619633109
14817 1 12758527775326747998
15775835 57 18335421257291711108
170605 34 18337675209268951559
18186145 218 17988929993488403904
18342897 96 18337669818721037294
20510252 161 18046352104128635818
20645476 183 17895475946244895400
20645477 56 17985833859265791536
20671657 1 18339070480586544282
20711985 327 17616243689919358451
21524375 3 18410011035219284814
23419403 2 17474166051313506082
25 1 18341905051738426488
298252 57 18273215300624381206
305870 269 18113897139300717154
4175511 71 17471292855631240955
7364860 26 18126003767302764487
81228 2 17833264603171423331
81539 233 18261392191823869607

> <PUBCHEM_SHAPE_MULTIPOLES>
267.34
6.28
3.17
1.48
0.35
1.64
-0.15
-6.41
1.5
0.29
-0.36
0
0.97
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
453.876

> <PUBCHEM_SHAPE_VOLUME>
183.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045234: O,O-diisobutyl dithiophosphate

Structure for CHEM045234: O,O-diisobutyl dithiophosphate