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Showing structure for CHEM043615: Bis(2-ethylhexyl) tetrabromophthalate
54403390 -OEChem-10101915113D 42 42 0 1 0 0 0 0 0999 V2000 0.4843 -2.5398 -1.9156 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2477 1.3659 1.8852 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.0363 -3.8904 -0.1958 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.9309 -1.9210 1.7274 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 0.4995 -0.7332 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3321 0.9571 -2.6050 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9482 2.4468 1.1399 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2882 3.0121 -0.6069 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2859 0.9745 -0.4037 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7034 -0.5018 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0396 1.7165 0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9912 -0.6872 0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0783 1.0582 -1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3872 -2.1560 0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6622 3.1851 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6508 -2.3483 1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2158 0.5129 -1.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3397 -0.0964 -0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1326 0.7261 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6103 -1.4626 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1960 0.1826 0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 -2.0061 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4666 -1.1835 0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8235 2.1557 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1172 1.4854 -0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8438 -0.9549 -1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8935 -1.0578 0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2610 1.2003 1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9496 1.6806 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8721 -0.2556 1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8094 -0.1450 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8791 2.1011 -1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2944 0.5103 -2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5346 -2.6112 -0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5655 -2.6996 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4075 3.7265 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6858 3.3079 0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6075 3.6529 1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5254 -1.9399 2.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5030 -1.8474 1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8879 -3.4129 1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7430 3.4053 1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 13 1 0 0 0 0 5 17 1 0 0 0 0 6 17 2 0 0 0 0 7 24 1 0 0 0 0 7 42 1 0 0 0 0 8 24 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 15 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 54403390 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 35 44 9 21 55 49 59 46 11 53 40 27 43 5 33 17 23 39 14 45 50 25 57 13 31 4 36 54 52 32 60 15 7 10 42 58 28 30 56 26 22 37 8 18 29 2 12 41 38 51 19 48 34 24 1 47 20 6 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.11 13 0.28 17 0.63 18 0.09 19 0.09 2 -0.11 20 0.11 21 0.11 22 0.11 23 0.11 24 0.63 3 -0.11 4 -0.11 42 0.5 5 -0.43 6 -0.57 7 -0.65 8 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 hydrophobe 1 15 hydrophobe 1 16 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 24 anion 5 9 10 11 12 14 hydrophobe 6 18 19 20 21 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 033E213E00000003 > <PUBCHEM_MMFF94_ENERGY> 64.6165 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.959 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 11312057626256029487 11796584 16 17678164997644872467 12363563 72 16587742032089953525 12633257 1 18263643957161914849 12892183 10 18343013372270507496 13140716 1 17982434194924308348 13583140 156 17916289581047006129 14178342 30 18267590109094872701 14341114 176 18341612633158529075 14341114 328 17203327866465177927 14429115 67 18260838137391290083 14790565 3 18200863012491800672 14955137 171 18343300336858708398 15163728 17 13613664328620242184 16945 1 17767362892298395062 17492 89 18411422778543800027 1979834 28 18057910063935862911 20739085 24 18339068303914097712 2334 1 17763980962082670230 23559900 14 18339927009241022477 23572383 38 18188208818930136771 2748010 2 17049608174223068870 2838139 119 11526791207741862450 392239 28 17987784341095558459 5104073 3 18342173337018427409 7097593 13 18271800181692870701 7808743 9 12679454292592594451 8988823 20 18270684298562229285 > <PUBCHEM_SHAPE_MULTIPOLES> 494.2 11.32 4.16 1.91 14.92 0.7 -0.38 7.62 8.83 -0.69 0.49 -0.27 0.26 1.54 > <PUBCHEM_SHAPE_SELFOVERLAP> 951.757 > <PUBCHEM_SHAPE_VOLUME> 309.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043615: Bis(2-ethylhexyl) tetrabromophthalate
