ContaminantDB: Showing structure for CHEM043991: 1,1-Dichloro-2,2-diethoxyethane

12080
  -OEChem-10101915253D

22 21  0     0  0  0  0  0  0999 V2000
    0.7623   -2.7295    0.8452 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413   -1.8074   -1.5926 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111    0.8118   -0.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499    0.1150   -0.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441   -0.1118    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900   -1.5486    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2191    0.6298    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391    1.4188    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483    1.6471   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143    1.5747   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989    0.0245    1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499   -1.8138    0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284   -0.3518    0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038    0.7553    1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700    2.1763   -0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990    1.5612    1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1662    1.5385    0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002    2.6647    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683    1.5325   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    2.5687   -0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9020    0.8220    0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724    1.4240   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  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
M  END
> <PUBCHEM_COMPOUND_CID>
12080

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
4
2
9
12
8
5
7
6
11
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.29
2 -0.29
3 -0.56
4 -0.56
5 0.56
6 0.58
7 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 4 acceptor

> <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>
00002F3000000001

> <PUBCHEM_MMFF94_ENERGY>
13.9077

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.186

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18337391530636420980
12138202 97 18059021699506657900
18342897 96 18339924943034465132
20645476 183 17896622728620315396
20711985 327 17619066127640644171
20711985 344 17908131428154388114
21040471 1 18411136978181425488
21524375 3 18413108363827959681
23211744 41 18338535083096038659
23552449 11 17977386027993298107
528862 383 18265043626831908539
58734987 41 18130242479106357743
68250623 7 18411416198427269875
81228 2 17764865084408770561
81539 233 18261111838013049133

> <PUBCHEM_SHAPE_MULTIPOLES>
197.8
3.89
2.91
1.05
0.05
1.74
0.36
-4.22
0.25
0.49
-0.11
-0.09
0.69
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
340.926

> <PUBCHEM_SHAPE_VOLUME>
133.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043991: 1,1-Dichloro-2,2-diethoxyethane

Structure for CHEM043991: 1,1-Dichloro-2,2-diethoxyethane