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Showing structure for CHEM042695: Tetradecabromo-1,4-diphenoxybenzene
100907 -OEChem-10101914413D 34 36 0 0 0 0 0 0 0999 V2000 -2.6477 1.5227 -1.9798 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.5119 1.5221 -3.2662 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.5115 1.5238 3.2660 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.6480 1.5230 1.9794 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.0185 2.5027 0.3924 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.0182 2.5029 -0.3925 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.3460 -1.0708 -1.9785 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.3461 -1.0708 1.9785 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.3080 -3.6963 -1.2057 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.3084 -3.6962 1.2061 Br 0 0 0 0 0 0 0 0 0 0 0 0 -7.0621 -0.0453 -1.2132 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.0619 -0.0455 1.2134 Br 0 0 0 0 0 0 0 0 0 0 0 0 -6.1846 -3.1610 -0.3999 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.1842 -3.1613 0.4004 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5579 1.5226 -1.0417 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5577 1.5226 1.0415 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2919 1.5225 0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 1.5227 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1906 1.5226 -1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1015 1.5225 -0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1016 1.5229 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1904 1.5229 1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 0.4609 -0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3801 0.4609 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5803 0.6895 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5804 0.6896 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0087 -0.8396 -1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0087 -0.8396 1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8379 -1.9115 -0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8381 -1.9115 0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4096 -0.3823 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4097 -0.3822 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0384 -1.6828 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0386 -1.6826 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 19 1 0 0 0 0 3 22 1 0 0 0 0 4 21 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 32 1 0 0 0 0 12 31 1 0 0 0 0 13 34 1 0 0 0 0 14 33 1 0 0 0 0 15 18 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 26 2 0 0 0 0 24 28 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 100907 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 6 3 5 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.11 10 -0.11 11 -0.11 12 -0.11 13 -0.11 14 -0.11 15 -0.17 16 -0.17 17 0.08 18 0.08 19 0.11 2 -0.11 20 0.11 21 0.11 22 0.11 23 0.08 24 0.08 25 0.11 26 0.11 27 0.11 28 0.11 29 0.11 3 -0.11 30 0.11 31 0.11 32 0.11 33 0.11 34 0.11 4 -0.11 5 -0.11 6 -0.11 7 -0.11 8 -0.11 9 -0.11 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 19 1 1 hydrophobe 1 10 hydrophobe 1 11 hydrophobe 1 12 hydrophobe 1 13 hydrophobe 1 14 hydrophobe 1 15 acceptor 1 16 acceptor 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 hydrophobe 1 7 hydrophobe 1 8 hydrophobe 1 9 hydrophobe 6 17 18 19 20 21 22 rings 6 23 25 27 29 31 33 rings 6 24 26 28 30 32 34 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <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> 00018A2B00000001 > <PUBCHEM_MMFF94_ENERGY> 232.7318 > <PUBCHEM_FEATURE_SELFOVERLAP> 96.457 > <PUBCHEM_SHAPE_FINGERPRINT> 117089 54 17199971959630855126 11796584 16 18339360764593887441 11828532 37 17313956367313583523 12128747 34 18272086050616667485 12596602 18 16630528414704261450 12633257 1 16844739753989074703 12788726 201 16773803558595360352 13383668 40 17988643047667740435 13560911 43 16630233810518903009 13583140 156 17846494837794981353 13782708 43 18410572885640057223 13811026 1 18410852170189046482 14251751 18 18410294709208571531 14294032 229 15214688296602732973 14840074 17 16056875836435721480 14910302 57 18261103067526417205 15001296 14 18113333137455394298 15082195 135 17822587100369151804 15183329 4 17240477009507426785 15361156 5 17968675838369586132 15484559 13 14362469349458583730 15510800 12 18338530689060548039 18603816 31 18270664451017903199 19315092 285 18130790061809647690 19319366 153 17774152543940378880 19958102 18 18260544494645570927 21033650 10 16878790374876447204 21623969 137 18131349709270373614 21987440 362 17176307084961591805 23559900 14 18267297815407494601 23572383 38 18410579487005187439 244849 19 18058425734525098505 25222932 49 17631731702565118479 354706 109 18339342115856892747 392239 28 17274819194549900546 404807 14 17690851055458616314 4173938 77 15719399477670265623 439807 62 18339364188606527567 463206 1 18040725761474707907 508706 21 17603876567570816291 5104073 3 17988651769759758369 6009941 240 18271803467675791489 9896288 288 16770713806889166082 > <PUBCHEM_SHAPE_MULTIPOLES> 771.16 16.16 4.01 2.48 0 3.57 0 8.44 0 0 0 0 -1.1 1.7 > <PUBCHEM_SHAPE_SELFOVERLAP> 1491.144 > <PUBCHEM_SHAPE_VOLUME> 491.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042695: Tetradecabromo-1,4-diphenoxybenzene
