ContaminantDB: Showing structure for CHEM044934: 2-(3-chloropropyl)-2,5,5-trimethyl-1,3-dioxane

13199890
  -OEChem-10101916033D

32 32  0     0  0  0  0  0  0999 V2000
    4.3902    1.7137    0.0016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638   -0.4534   -1.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318   -0.4191    1.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1060    0.7669    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036   -1.1415    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348   -0.0626   -1.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014   -0.0263    1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328   -1.2186   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6144    1.0424    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472    2.1080   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5545   -2.5692    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535    0.1739   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    0.0857    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -0.9553   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8854    0.5206   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274    0.5834    2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3273   -0.9157    1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734   -1.7542   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910   -1.7705    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    1.6281    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9236    1.6023   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1875    0.1087    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917    2.7156    0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620    1.9708   -0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158    2.6901   -0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482   -2.5855    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440   -3.1296   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231   -3.1034    0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346    0.7386   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238    0.7366    0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0478   -0.4425   -0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324   -0.4323    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  5  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  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  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
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13199890

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
11
16
2
18
17
10
14
19
15
5
7
12
20
6
8
3
9
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.29
13 0.29
2 -0.56
3 -0.56
5 0.56
6 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
3 4 9 10 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00C96A1200000001

> <PUBCHEM_MMFF94_ENERGY>
32.7232

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.33

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 15051153581464481169
12119455 92 18040988501777556439
122479 349 18259988188690233488
12423570 1 14902495408663769615
13024252 1 14779534725437381255
13764800 53 18261682553267257224
14123260 362 18337400456264524308
14648413 74 17545600050596352069
15775835 57 18201999902270134148
16945 1 17977946778870911111
17846911 113 18335137583413161592
20281407 28 9007055768964158198
20645477 56 18410576223510056744
20653085 51 18129949970559156054
20671657 53 13830130573027789122
21028194 46 18115028480962609790
21524375 3 18271803484739135202
23402539 116 18341038688004499142
23419403 2 17319008734622018415
23500284 214 18408605889861627600
23557571 272 18126017189718857108
27216 239 18115591598752467864
305870 269 18191581952414093786
369184 2 16298104276390332275
5084963 1 17844522197933412059

> <PUBCHEM_SHAPE_MULTIPOLES>
257.67
5.97
2.12
1.02
6.32
0.43
0
-4.14
-0.01
-0.04
0
-0.48
0.08
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
493.982

> <PUBCHEM_SHAPE_VOLUME>
161

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044934: 2-(3-chloropropyl)-2,5,5-trimethyl-1,3-dioxane

Structure for CHEM044934: 2-(3-chloropropyl)-2,5,5-trimethyl-1,3-dioxane