ContaminantDB: Showing structure for CHEM043611: 2-(2,4,6-Tribromophenoxy)ethanol

90321
  -OEChem-10101915113D

20 20  0     0  0  0  0  0  0999 V2000
    0.0395    2.9797   -0.2940 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6010   -2.7343   -0.2020 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184   -0.3433    0.3075 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4599    0.2325   -0.3791 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901   -0.7233   -0.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098    0.1024   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407    0.3296    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980    1.2380   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617   -1.1661   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7049    0.4427    0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776    1.1050   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411   -1.2992    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490   -0.1637    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423    1.2071    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0886   -0.5654    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311    0.5320    1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695    1.3069   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094    1.9895    0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   -2.2877    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300   -0.6201   -0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90321

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.11
10 0.28
11 -0.15
12 -0.15
13 0.11
18 0.15
19 0.15
2 -0.11
20 0.4
3 -0.11
4 -0.36
5 -0.68
6 0.08
7 0.28
8 0.11
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 acceptor
1 5 acceptor
1 5 donor
6 6 8 9 11 12 13 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>
000160D100000001

> <PUBCHEM_MMFF94_ENERGY>
35.4618

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.525

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410576210234660889
10967382 1 18410573993783791654
11132069 177 18411692218541703072
11680986 33 17975414925603946625
12032990 46 18410015437592301243
12119455 92 17203889647849579557
13140716 1 18194690495561738835
13380535 76 18409450293290958539
13862211 1 18410287030197871627
14993402 34 18336263534796002989
15209294 21 17845666854447642689
15219456 202 18267021661467469287
161256 15 18197224645977174591
16945 1 18410302432150522565
193761 8 17834111948816388469
20510252 161 18342736286935152352
20511035 2 17697598045305837357
20588541 1 18410014329796823931
20645476 183 17606982833900673150
20671657 1 18048603912791276877
20871998 184 18410569561340619053
21029758 27 18187653534817715653
21061003 4 18411982472838138313
21501502 16 18050847715090461659
2297311 6 18340215115968861604
2334 1 17834116729568572127
23402539 116 18271798030114656999
23419403 2 15755904465527998641
23463225 33 18335137583518403226
23559900 14 18271525390545089348
2748010 2 18194124010728868021
3250762 1 17762335821028034719
43471831 8 18263077738886431666
53655031 270 18411419497014407187
53812653 166 18343581850110277683
589210 1 17762053246555520416
69090 78 17846775234581731759

> <PUBCHEM_SHAPE_MULTIPOLES>
273.62
6.19
2.72
0.74
0.15
0.47
0.04
-0.87
1.05
0.44
-0.44
0.1
0.03
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
517.942

> <PUBCHEM_SHAPE_VOLUME>
175.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043611: 2-(2,4,6-Tribromophenoxy)ethanol

Structure for CHEM043611: 2-(2,4,6-Tribromophenoxy)ethanol