ContaminantDB: Showing structure for CHEM012382: 1,3-Dioxolan-2-one, 4-ethyl-

107282
  -OEChem-10091912393D

16 16  0     1  0  0  0  0  0999 V2000
    0.0987    0.7767   -0.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026   -0.9779    0.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.1417   -0.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760   -0.3575    0.3452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0301   -0.3291   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934   -1.4990   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627    0.8618    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097    0.3833   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879   -0.3422    1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764   -1.2540   -0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069   -0.2649   -1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450   -2.3945    0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752   -1.7612   -1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250    0.8411    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3772    1.8084   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8419    0.8432   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  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
M  END
> <PUBCHEM_COMPOUND_CID>
107282

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
2
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.43
2 -0.43
3 -0.57
4 0.28
6 0.28
8 0.87

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 7 hydrophobe
5 1 2 4 6 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0001A31200000001

> <PUBCHEM_MMFF94_ENERGY>
7.9259

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410855490266889825
14390081 3 18343017822025359737
20096714 4 18410292540260734003
21040471 1 18338796831145637794
23552423 10 18339923706142224335
29004967 10 18114188497123613963

> <PUBCHEM_SHAPE_MULTIPOLES>
147.03
3.41
1.33
0.62
1.37
0.21
0
-1.31
-0.08
-0.35
-0.02
0.09
0.02
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
290.932

> <PUBCHEM_SHAPE_VOLUME>
88.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM012382: 1,3-Dioxolan-2-one, 4-ethyl-

Structure for CHEM012382: 1,3-Dioxolan-2-one, 4-ethyl-