ContaminantDB: Showing structure for CHEM044977: chloro-1-ethyl isopropyl carbonate

19765119
  -OEChem-10101916053D

21 20  0     0  0  0  0  0  0999 V2000
   -3.6490   -1.3592    0.6612 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1203   -0.4551   -0.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511   -0.0772   -0.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    1.6508    0.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692   -0.0255   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378   -0.2353    1.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922   -0.7939   -0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1823    0.7841   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625    0.4920   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575    0.0193   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772    1.0380   -0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210   -1.2869    1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710    0.0672    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1783    0.3423    2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194   -1.8723   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348   -0.4866   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -0.6286   -2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    1.6290   -0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022    1.1673    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3359    0.6623   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310   -0.3947   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  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
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19765119

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
68
65
25
19
79
16
66
13
61
70
80
57
23
76
35
58
15
10
69
77
41
51
32
8
9
24
60
46
39
75
14
6
45
38
3
47
17
22
44
62
30
37
2
36
20
73
43
33
49
64
59
55
48
18
53
67
40
11
56
27
12
34
72
26
31
29
71
52
50
63
78
54
74
5
42
28
21
7
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.29
10 0.29
2 -0.43
3 -0.43
4 -0.57
5 0.28
8 0.28
9 0.87

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
3 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
012D977F00000001

> <PUBCHEM_MMFF94_ENERGY>
9.8515

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17418372493312927629
10857977 72 18342729706791683233
12032990 46 18343027674474491614
12932764 1 17458345221392613805
13296908 3 18201435856999559357
14252887 29 18202283615082990274
14325111 11 8070022272479641605
14390081 3 8286204946272223839
177051 138 18340770429016827719
18342897 55 12901543572354886105
18342897 69 18259982687000384899
20281407 28 18260830393074573339
20645477 70 17345748577729975639
20715346 28 17988635281359144349
21293036 1 18259994781470047972
22485316 2 17676480657689822611
23402655 69 15357972339539161791
3248919 1 18410853244146713221

> <PUBCHEM_SHAPE_MULTIPOLES>
190.06
6.95
1.21
1
2.17
0.05
-0.14
-2.66
0.2
0.68
-0.17
-0.83
-0.18
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
342.103

> <PUBCHEM_SHAPE_VOLUME>
123.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044977: chloro-1-ethyl isopropyl carbonate

Structure for CHEM044977: chloro-1-ethyl isopropyl carbonate