ContaminantDB: Showing structure for CHEM004479: Ethanol, 1,2-dichloro-, acetate

24998
  -OEChem-10091907413D

14 13  0     1  0  0  0  0  0999 V2000
    2.1224    1.6001    0.0689 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6979   -1.5711    1.0076 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246    0.6904    0.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049   -0.6812   -1.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8301    0.5342   -0.5511 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2849   -0.9229   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615    0.0341   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443    0.3165    0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855    0.8952   -1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818   -1.0175   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5354   -1.5957   -1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4574   -0.2064    0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2431   -0.0449    1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515    1.3892    0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  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  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24998

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.29
2 -0.29
3 -0.43
4 -0.57
5 0.57
6 0.29
7 0.66
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000061A600000001

> <PUBCHEM_MMFF94_ENERGY>
8.0652

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 17417538019817096553
18185500 45 18343016666446931630
20653085 51 17272034217607203984
20711978 78 18187931633749580651
21040471 1 18123477334695964484
23552333 60 18343028769685838512
23552423 10 18411419531136632325
23552449 11 18335416820711553826
24536 1 17561360660527053717
29004967 10 17822017505452118797

> <PUBCHEM_SHAPE_MULTIPOLES>
156.64
3.34
1.58
1.05
1.43
0.08
-0.01
-0.25
0.72
-1.45
0.31
0.17
0.24
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
271.419

> <PUBCHEM_SHAPE_VOLUME>
104.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004479: Ethanol, 1,2-dichloro-, acetate

Structure for CHEM004479: Ethanol, 1,2-dichloro-, acetate