ContaminantDB: Showing structure for CHEM044130: 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenol

162064
  -OEChem-10101915313D

29 30  0     0  0  0  0  0  0999 V2000
   -1.6138    2.6591    1.8900 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178   -2.0062   -1.1153 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7589   -1.7692    1.0402 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160   -0.2881   -0.2321 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940    1.8878   -0.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357   -1.4622    1.7321 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852   -0.6883   -0.8648 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1059   -1.8393    0.8343 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9735   -0.9577   -0.0473 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9708    1.1841   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3386   -0.2862   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792    1.1788   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013    1.4394    0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2243    0.1939   -1.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0852    0.7041    0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081   -0.5413   -1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140    0.2081    0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999    1.4582   -1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7487   -0.2391   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7086   -0.5068    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6042   -1.0726   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943    0.7435   -1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163   -0.0109   -2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147    0.8983    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -1.3068   -1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226   -0.0020    1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803    2.2224   -1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810    0.9811   -1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700   -1.6213    1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 20  1  0  0  0  0
 17 26  1  0  0  0  0
 18 22  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 22 28  1  0  0  0  0
M  CHG  2   7  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
162064

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.08
11 -0.14
12 0.08
13 0.18
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.13
2 -0.34
20 0.08
21 1.16
22 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.34
4 -0.34
5 -0.17
6 -0.53
7 -0.52
8 -0.52
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 5 acceptor
1 6 donor
1 7 acceptor
1 7 anion
1 8 acceptor
6 10 11 13 14 15 16 rings
6 12 17 18 19 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0002791000000001

> <PUBCHEM_MMFF94_ENERGY>
68.2405

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.602

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18411979131026404396
11578080 2 18265873856906735540
11796584 16 18408324406495585463
12236239 1 18410296903937223677
12553582 1 18340472430963319486
12596602 18 18342458140911251056
12633257 1 15769766987739947942
12788726 201 18129959947721101785
13583140 156 16629671830663594648
13911987 19 16588892126080214318
14178342 30 17915751881179989668
1420 369 18413388739419487414
14420673 8 17412198559962634982
14576447 43 18113617868264630354
15183329 4 17968083198077283413
15238133 3 13758086224394786658
1813 80 18336557053014278932
193927 3 18411709789305846887
19422 9 18410582764413179676
19784866 240 18261115157706108572
200 152 18113056029995751100
20645477 70 17385443245695993276
20871999 31 14851601055559992197
21033648 29 15554160355256368585
21267235 1 18409175410671893647
22646028 28 18409448085255197125
23503958 8 18129943360704682002
23559900 14 17895473751574915077
23596394 208 16515676741359705042
2838139 119 11458421362375253878
2871803 45 17530681009231384780
3004659 81 18259980492040052855
312423 11 18341062873266601092
33382 64 17823145686820110979
351380 180 13038914330452464339
351380 3 18410009953156798415
4028521 119 12468356847119169253
46194498 28 16226051127870591782
465052 167 18339931536247387343
5104073 3 18130514101613149969
559249 180 18337669711979805557
57724786 102 13542167425678681554
602551 16 17632859741423715838
7970288 3 18272087240217562207

> <PUBCHEM_SHAPE_MULTIPOLES>
404.34
11.72
2.09
1.42
2.09
0.67
0.23
-8.13
0.13
-1.26
0.68
0.34
0.13
-1.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
874.149

> <PUBCHEM_SHAPE_VOLUME>
224.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044130: 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenol

Structure for CHEM044130: 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenol