ContaminantDB: Showing structure for CHEM045093: (2,4-dichlorophenyl)acetyl chloride

2758147
  -OEChem-10101916093D

17 17  0     0  0  0  0  0  0999 V2000
    0.3614   -2.5644    0.0804 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1755    0.2715   -0.5051 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2651    0.2644    0.1191 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    0.5660   -1.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144    0.1206    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680    0.1135    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4562   -1.0460    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724    1.3337    0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137   -0.9997   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8299    1.3802    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2134   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    0.3467   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678    0.9122    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557   -0.8160    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365    2.2521    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386   -1.9087   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521    2.3326    0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  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  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2758147

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
7
11
3
10
5
9
2
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.18
10 -0.15
11 0.18
12 0.72
15 0.15
16 0.15
17 0.15
2 -0.18
3 -0.21
4 -0.57
5 -0.14
6 0.2
7 0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
002A160300000001

> <PUBCHEM_MMFF94_ENERGY>
23.4162

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 18410009910449549663
12119455 92 14634858764914124097
12251169 10 8070023371991087477
12716758 59 18340768255736898506
13024252 1 12612748042778549227
13380535 76 18335701619930102843
14614273 12 18263077734633447941
14911166 2 18342449361913610877
14943859 89 18412261752753874603
14993402 34 18259984881333281156
15207287 21 17632578266705507118
15775835 57 17822012033895925060
16945 1 18413665812339393873
187816 3 18273215309087422992
19021347 11 18337952285872291891
20201158 50 17561088016256272132
20645476 183 17968374644966105386
20653085 51 17241054309025789724
21028194 46 18187365419578588864
21119208 17 18113053835441458340
21293036 1 18341891904975467165
21501502 16 18054224333001327561
23235685 24 18408316683532145497
23402539 116 18271796947809389060
23402655 69 18269819945026444973
23552423 10 18121499042757991787
23559900 14 18272650186761446608
2748010 2 18051961817286436793
366044 4 18409727374151803802
4990 188 17703790319174378141
528862 383 18188202079197722691
528886 8 18410288120871209963
53812653 8 18411696548127297785
7364860 26 18127128563540473798

> <PUBCHEM_SHAPE_MULTIPOLES>
246.69
6.05
1.75
0.9
1.16
1.21
0.14
-1.57
1.21
-0.21
-0.15
0.33
-0.13
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
483.924

> <PUBCHEM_SHAPE_VOLUME>
149.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045093: (2,4-dichlorophenyl)acetyl chloride

Structure for CHEM045093: (2,4-dichlorophenyl)acetyl chloride