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Showing structure for T3D2154: 1,2,3,6,7,8-Hexabromodibenzofuran
176051 -OEChem-10171907463D 21 23 0 0 0 0 0 0 0999 V2000 -1.6379 3.0150 0.0030 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.0229 -3.0000 0.0023 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.0060 2.7547 -0.0001 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.7473 1.7481 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.2453 -0.4096 0.0021 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.1397 -1.6153 0.0038 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1108 -1.8068 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5972 0.4017 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 0.2539 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1171 -0.8888 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0633 -1.1162 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4955 1.4848 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9232 1.1283 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4795 -1.1828 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3359 -1.6850 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8717 1.2202 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2153 0.5856 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3526 -0.0910 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4153 -0.7968 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 2.5095 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4617 -2.7622 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 176051 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.11 10 0.14 11 0.14 12 -0.15 13 0.11 14 0.11 15 -0.15 16 0.11 17 0.11 18 0.11 19 0.11 2 -0.11 20 0.15 21 0.15 3 -0.11 4 -0.11 5 -0.11 6 -0.11 7 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 hydrophobe 1 7 acceptor 5 7 8 9 10 11 rings 6 8 10 12 14 16 18 rings 6 9 11 13 15 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 0002AFB300000001 > <PUBCHEM_MMFF94_ENERGY> 46.3236 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.951 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18409730677134960069 10608611 8 18410571786175980180 10616163 171 18412546509059524487 10967382 1 18338799042911285958 1100329 8 17619348706455683048 11578080 2 16879897557357713518 12107183 9 17907863899005131243 12236239 1 17967533459121439194 12403259 226 18338513045445159196 12403260 363 18410005533746032256 13140716 1 18338242561890762747 14223421 5 18410011018139674892 14790565 3 18049169065915559244 15196674 1 18410575110580887561 15375462 6 18410575123323059366 15442244 35 18194682570930475946 15536298 74 18341613754535461236 16945 1 18338517439122538150 17492 89 18410855426022527515 19591789 44 18195809785039386218 200 152 18131067147303115275 20510252 161 18413109485104503161 20645477 56 18187644661610415581 20645477 70 18272375282436099438 21267235 1 18410582807051609647 21421861 104 17751633252743941026 21501502 16 18412263913243717715 221490 88 18409454660882113586 2334 1 18338800121370083405 23366157 5 18114183012888389082 23402539 116 18413101758447554221 23557571 272 18343310279259566855 23558518 356 18263653857277699457 23559900 14 18341326678726432210 238 59 16238114655934255669 2748010 2 18411139177425960679 335352 9 18194683661936455071 34934 24 18412258403070053070 350125 39 18410013217432235084 3545911 37 18410856521053837589 4214541 1 18410575067710212449 4409770 3 16816852501445423084 474 4 17604433045372603932 5104073 3 18409449202041757353 58051976 100 18410857620507300452 58051976 378 18341892952931611412 59755656 215 18338237059747486764 7364860 26 18412545401580298254 77779 3 18410857659520721451 9709674 26 18410016519908852698 9981440 41 18192427696210396800 > <PUBCHEM_SHAPE_MULTIPOLES> 420.8 10.29 3.36 0.66 1.57 0.7 0 -0.2 -0.01 -0.9 0 0 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 848.073 > <PUBCHEM_SHAPE_VOLUME> 261.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2154: 1,2,3,6,7,8-Hexabromodibenzofuran