ContaminantDB: Showing structure for CHEM009210: Ethaneperoxoic acid, 1,1-dimethylethyl ester

61019
  -OEChem-10091917003D

21 20  0     0  0  0  0  0  0999 V2000
   -0.2782   -0.6272    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    0.4556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645   -1.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520    0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580    0.8842   -1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207   -1.0722   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    0.8723    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9283   -0.1311    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853    0.9315    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    0.2960   -2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635    1.3067   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9522    1.7220   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5176   -1.7247    0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -1.7162   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6310   -0.6503   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556    1.7073    1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695    1.2971    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4525    0.2748    2.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8935    1.5456   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922    1.5470    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727    0.4609    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  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  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61019

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.28
2 -0.15
3 -0.57
4 0.28
8 0.66
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
4 4 5 6 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>
0000EE5B00000001

> <PUBCHEM_MMFF94_ENERGY>
14.1163

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18261388987672687238
12932764 1 18041284266284449674
14390081 3 17894905218000225444
15310529 11 17274830150805575516
19973954 147 18259981539943832940
20653085 51 18043523915720310613
23552423 10 18338239267092008486
24536 1 18131064888018338362
29004967 10 17676214567291351480
3248919 1 18059570248445122342
369184 2 18408884018815994105
5084963 1 18334576849578137634
5460574 1 9223239545846105570
8030462 33 17775279443883063212

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
4.41
1.23
0.97
2.21
0.15
0
0.11
0
0
0
-0.63
-0.36
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
309.313

> <PUBCHEM_SHAPE_VOLUME>
108

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009210: Ethaneperoxoic acid, 1,1-dimethylethyl ester

Structure for CHEM009210: Ethaneperoxoic acid, 1,1-dimethylethyl ester