ContaminantDB: Showing structure for CHEM009651: Phosphorous acid, triethyl ester

31215
  -OEChem-10091909553D

25 24  0     0  0  0  0  0  0999 V2000
    0.0586   -0.0065   -0.7853 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458    0.9766    0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673   -1.4020   -0.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4033    0.2845    0.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842    2.3544   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7290   -1.7839   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712   -0.4153   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8804    3.1166    0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462   -3.0987    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197   -0.0256    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210    2.7532   -0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1323    2.4958   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975   -1.0356    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -1.9074   -1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148   -1.4993   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8278   -0.1582   -1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611    4.1838    0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8947    2.7370    0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588    2.9883    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9862   -3.4256    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960   -3.8765    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6935   -3.0048    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6380   -0.5461    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.0540    0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -0.2668    1.6173 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  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  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
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31215

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 0.3
2 -0.38
3 -0.38
4 -0.38
5 0.28
6 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
000079EF00000001

> <PUBCHEM_MMFF94_ENERGY>
5.4035

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17545603353172969356
136203 1 18410573989451693513
17841504 4 17760088814678004723
19021347 4 18194683657272209257
20711985 344 18339907281960340282
21524375 3 17840010858790902476
305870 269 17617936933362165988
58734985 188 17762336220634079450
58734987 43 17762626491793626110
7364860 26 17330279879425414983
81228 2 18410575088984426501

> <PUBCHEM_SHAPE_MULTIPOLES>
192.04
4.21
3.85
0.8
5.36
0.67
-0.03
-0.72
1
-5.14
0.84
0.04
0.02
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
328.214

> <PUBCHEM_SHAPE_VOLUME>
129.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009651: Phosphorous acid, triethyl ester

Structure for CHEM009651: Phosphorous acid, triethyl ester