ContaminantDB: Showing structure for CHEM009319: 1,1'-Oxydi-2-propanol

8087
  -OEChem-10091912183D

23 22  0     1  0  0  0  0  0999 V2000
    0.0013    0.1103   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807    0.9923   -0.9431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812    0.9928    0.9428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819    0.2214    0.2534 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3817    0.2214   -0.2534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1677   -0.6910    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669   -0.6900   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6637   -0.5781    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630   -0.5791   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2507    0.9267    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511    0.9264   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793   -1.3201    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593   -1.3331   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792   -1.3198   -1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592   -1.3322    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6380   -1.1696    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5282    0.0934    0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8301   -1.2533   -0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368   -1.1711   -1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5279    0.0917   -0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8289   -1.2540    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066    0.3786   -1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065    0.3793    1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  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
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  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>
8087

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
9
28
30
32
14
23
29
11
21
20
2
26
6
33
31
5
13
22
16
24
18
3
17
15
4
19
8
10
27
7
25
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
2 -0.68
22 0.4
23 0.4
3 -0.68
4 0.28
5 0.28
6 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00001F9700000001

> <PUBCHEM_MMFF94_ENERGY>
13.3814

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.38

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18040715896198299865
11062470 55 9007057946090765963
12932764 1 18410568487593559110
14325111 11 18260550008719005342
14390081 3 18410569578683927481
5460574 1 10375871866078588819

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
6.69
0.96
0.8
0
0.05
0
-0.37
0
0
0
0
0.15
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
300.697

> <PUBCHEM_SHAPE_VOLUME>
109.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009319: 1,1'-Oxydi-2-propanol

Structure for CHEM009319: 1,1'-Oxydi-2-propanol