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Showing structure for T3D2036: 4-Bromobiphenyl Ether
7565 -OEChem-10171907443D 23 24 0 0 0 0 0 0 0999 V2000 4.9352 -1.2188 0.0917 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.5071 1.4024 0.0549 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7407 0.8015 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5985 0.5931 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9513 -0.3021 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 1.3212 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6225 -0.4640 -0.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 0.8211 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2081 -0.9069 0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0009 0.7164 -0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2331 -0.3978 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7417 -1.2930 -1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8129 -0.0080 0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8368 -1.0650 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1772 -0.7028 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5643 2.1881 -1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7938 -0.6512 -1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6809 1.6428 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3740 -1.7712 1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7883 1.1255 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7628 -2.1128 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6658 0.1696 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7087 -1.7097 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 10 2 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 8 13 2 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7565 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.11 10 -0.15 11 0.11 12 -0.15 13 -0.15 14 -0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.17 20 0.15 21 0.15 22 0.15 23 0.15 3 0.08 4 0.08 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 hydrophobe 1 2 acceptor 6 3 5 6 9 10 11 rings 6 4 7 8 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 00001D8D00000001 > <PUBCHEM_MMFF94_ENERGY> 46.1541 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 250 16988560182648774490 11046707 91 18342735208655280346 11543360 7 13912618155715087954 11578080 2 18267840887598570825 11806522 49 18333730213420284768 12236239 1 18411141333257028121 12346177 29 17275094047061444765 124424 183 15985099687077501011 12500047 106 17632013035955542385 12932764 1 18411416232755151877 13288520 33 18342177726770291822 13581323 91 17775566446329677085 13760787 5 18260271862389350581 14144814 61 18272371996717233957 14350574 20 17458073667906375594 14576447 43 18259700103964797090 15375358 24 14979958047197042258 15375462 189 18410575080436690288 15653759 3 16271929324170358467 16945 1 17748821938607506384 17804303 29 17775568654174962811 1813 80 18189066325923782262 18186145 218 16950281818935491736 18915474 69 18337390547168219918 19049666 15 15409515202755414985 19422 9 18411706512340550597 200 152 18113897156390772489 20279233 1 15626224615141581189 20281475 54 18342454889056459983 20361792 2 18336536201027047701 20645464 45 15697998544091152839 20645477 70 18113892779877406047 21713013 43 17313099808689389755 221490 88 17823993418331767690 22169311 14 16702015383265329283 22485316 2 18342454854665072912 2255824 54 18263368151921992460 22646028 28 18411134740487626878 232386 152 18130785689347908004 23402539 116 18115023009738770474 23402655 69 18040433261264109804 23463225 33 18341896281399370999 23559900 14 16630263428328637356 296302 2 11672061939002592690 42 15 17989489610552419670 465052 167 18268439112914465879 474 4 17976821213872076884 77492 1 18411425033111297981 83771 10 18409728452330818364 > <PUBCHEM_SHAPE_MULTIPOLES> 288.19 8.44 1.43 1.03 2.87 0.03 -0.02 -3.49 0.27 0.19 -0.17 -0.23 -0.08 -0.9 > <PUBCHEM_SHAPE_SELFOVERLAP> 607.71 > <PUBCHEM_SHAPE_VOLUME> 166.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2036: 4-Bromobiphenyl Ether