ContaminantDB: Showing structure for CHEM045178: O,O-diisopropyl hydrogen dithiophosphate

7876
  -OEChem-10101916113D

26 25  0     0  0  0  0  0  0999 V2000
    0.1420    1.4897   -1.9104 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960    2.4023    1.4368 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330    1.0527    0.1628 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375   -0.3642    0.4301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717    0.5880    0.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -0.4616    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1670   -0.4398   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -1.8862    0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418   -0.0388   -1.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592   -1.7186   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120   -0.6235    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275    0.1961    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1802   -0.1420   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6672   -1.9964    0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596   -2.1735    1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131   -2.5950   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730   -0.3603   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804    1.0472   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252   -0.5130   -1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9634   -2.5832   -0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956   -1.7403   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462   -1.8898    0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1174   -1.3898   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1635    0.3175    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6657   -0.9072    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578    2.5657   -1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 26  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  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 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
M  END
> <PUBCHEM_COMPOUND_CID>
7876

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
7
9
6
4
8
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
2 -0.68
26 0.18
3 1.47
4 -0.55
5 -0.55
6 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 6 8 9 hydrophobe
3 7 10 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00001EC400000001

> <PUBCHEM_MMFF94_ENERGY>
23.5403

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
14128692 85 18336558216749695700
14344429 50 18129670823523311021
14817 1 14139804449193500412
16945 1 18409445924876097640
20511035 2 18194404626469870527
20645477 70 17843395435329168991
20711978 78 17915720158409168465
20711985 344 17700722586890323872
21061003 4 18129639964262384960
23211744 41 16477409622118937993
23552333 60 18186523185514379058
23552423 10 18046347706419825479
5084963 1 17898291602471588954
528862 383 17773018972483214136
59915604 170 16371021714544322636
7364860 26 17844247556191627745
81228 2 17700416879587096272

> <PUBCHEM_SHAPE_MULTIPOLES>
226.18
4.26
2.3
1.44
2.24
0.56
0.54
-2.55
-0.1
-0.83
-0.69
-0.55
0.99
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
382.224

> <PUBCHEM_SHAPE_VOLUME>
156.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045178: O,O-diisopropyl hydrogen dithiophosphate

Structure for CHEM045178: O,O-diisopropyl hydrogen dithiophosphate