ContaminantDB: Showing structure for CHEM015213: 2-Hydroxyethyl acrylate

13165
  -OEChem-10091910503D

16 15  0     0  0  0  0  0  0999 V2000
    0.3108    0.1824    0.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966    0.9560   -0.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434   -1.4349   -0.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686   -0.7742    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6894   -0.0931    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394   -0.2938   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8869    0.8268    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1956    0.6308   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031   -1.5983    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749   -1.1572   -0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184   -0.8028    0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740    0.3508    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7476    1.3713   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063    1.8036    0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8908    1.4541    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6075   -0.3333   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13165

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
14
22
21
18
16
4
3
24
23
6
15
5
20
12
25
13
8
17
10
19
9
7
11
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
13 0.4
14 0.15
15 0.15
16 0.15
2 -0.68
3 -0.57
4 0.28
5 0.28
6 0.71
7 -0.14
8 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 2 donor
1 3 acceptor
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0000336D00000001

> <PUBCHEM_MMFF94_ENERGY>
10.5983

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 12901553450542322365
12932741 1 16845286198177455506
12932764 1 16515675646217027634
14325111 11 18339923719132244409
14390081 3 18272928332210191960
16714656 1 18413386519010923033
21040471 1 18271802384979555195
23552423 10 18337669720037386406
29004967 10 15357981131300007162
5460574 1 8790877497602608305

> <PUBCHEM_SHAPE_MULTIPOLES>
147.03
4.91
1.12
0.65
0.41
0.19
-0.01
-1.52
0.09
-0.07
0.12
0.11
-0.03
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
271.413

> <PUBCHEM_SHAPE_VOLUME>
92.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015213: 2-Hydroxyethyl acrylate

Structure for CHEM015213: 2-Hydroxyethyl acrylate