ContaminantDB: Showing structure for CHEM010753: Phosphonic acid, P-propyl-, dimethyl ester

87779
  -OEChem-10101916243D

22 21  0     0  0  0  0  0  0999 V2000
    0.6138    0.0185    0.4711 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139   -1.5999    0.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333    0.4228   -0.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168    0.5915    1.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    0.5050   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494    0.0822    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893    0.5051   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6303   -2.3047   -0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9944    1.7795   -0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410    0.1004   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611    1.5964   -0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567   -1.0060    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1799    0.5157    1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4026    0.0546   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2925    0.1861    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279    1.5931   -0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418   -2.2225   -1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287   -3.3592   -0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157   -1.9233   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354    2.4364   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    2.0283   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121    1.9211   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
87779

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
19
8
17
1
13
3
21
10
14
12
11
4
9
18
16
15
7
5
20
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 1.24
2 -0.55
3 -0.55
4 -0.7
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 4 acceptor
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
000156E300000002

> <PUBCHEM_MMFF94_ENERGY>
3.5919

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18335709342513149821
12932764 1 17703780410980426557
137420 1 16404853571166445266
14128692 85 17912933789780568878
14390081 3 17748825241659189061
170605 34 17821731658557559437
20653085 51 17898309439423601916
21040471 1 18269264840975706402
21930827 45 17769930500186696408
23211744 41 17531255010056790789
23552423 10 18266742368566071623
23552449 11 17531796953446298377
3248919 1 18262787489871367957
5943 1 17194071919604602906
68250623 7 17677899109304848578

> <PUBCHEM_SHAPE_MULTIPOLES>
171.46
3.55
1.94
1.18
3.59
1.13
0.46
-1.56
-0.91
-1.33
-0.67
-0.39
-0.16
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
291.352

> <PUBCHEM_SHAPE_VOLUME>
116.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010753: Phosphonic acid, P-propyl-, dimethyl ester

Structure for CHEM010753: Phosphonic acid, P-propyl-, dimethyl ester