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Showing structure for T3D1940: 2,2',3,3',4,4',5,5',6,6'-Decabromobiphenyl
26164 -OEChem-10171908143D 22 23 0 0 0 0 0 0 0999 V2000 0.4269 -2.0145 -2.0203 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.4269 -2.0179 2.0170 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 2.0176 2.0184 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 2.0210 -2.0149 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 2.0341 2.0383 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.7750 2.0375 -2.0348 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7725 -2.0371 -2.0378 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.7725 -2.0406 2.0344 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4447 -0.0010 -0.0007 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.4447 -0.0009 0.0008 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7291 0.0007 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7291 0.0007 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4261 -0.8526 -0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 -0.8540 0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4270 0.8535 0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 0.8549 -0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8219 0.8529 0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8218 0.8543 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 -0.8532 -0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8209 -0.8546 0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5188 -0.0004 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5189 -0.0003 0.0009 C 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 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 26164 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.11 10 -0.11 13 0.11 14 0.11 15 0.11 16 0.11 17 0.11 18 0.11 19 0.11 2 -0.11 20 0.11 21 0.11 22 0.11 3 -0.11 4 -0.11 5 -0.11 6 -0.11 7 -0.11 8 -0.11 9 -0.11 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 hydrophobe 1 10 hydrophobe 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 11 13 15 17 19 21 rings 6 12 14 16 18 20 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 0000663400000001 > <PUBCHEM_MMFF94_ENERGY> 83.224 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.912 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 17822847572354059650 11582403 64 17618165846328615661 11725454 13 18122588800093032261 11796584 16 17968937479741614546 12236239 1 15770058328140427975 12403259 415 18410565193353844453 12553582 1 17417263030884425510 12788726 201 16010748106572431651 13140716 1 17631441445192637818 13583140 156 18262777654253660504 13911987 19 18059581329935785988 15324884 4 18410575093253020516 15842332 3 15770058332451219655 16752209 62 17458065975730796155 16945 1 18410011035198029828 18186145 218 18336830788354173057 19930381 70 17917988390756756433 200 152 17132112411954401305 20511986 3 15697993011825142545 20600515 1 17967526904748677525 20645477 70 18060419079974978462 21033648 29 18340194258774566745 21065201 7 18040155102023250578 22112679 90 16225759714128379061 22182313 1 18410855455833194836 23175994 123 18272939318773640368 2334 1 17532643535077610855 23402539 116 17967249827454220967 23419403 2 18341906181172270562 23526113 38 18412826854438516634 23557571 272 18260266330466484621 23558518 356 18053959358983630368 23559900 14 18114469968190823822 23598288 3 15431415288057775828 23598291 2 15357703002129583614 3286 77 18059301963138937238 350125 39 17053003903535732688 474 4 16987992933607286880 5265222 85 18041292062600138402 57527295 17 18054502504984800519 59755656 215 17749103340485857891 77492 1 15769776853163704320 8272917 22 17346607348156811301 > <PUBCHEM_SHAPE_MULTIPOLES> 512.17 9.38 2.61 2.61 0 0 0 0 0 -0.11 0 0.11 0 4.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 960.555 > <PUBCHEM_SHAPE_VOLUME> 323.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1940: 2,2',3,3',4,4',5,5',6,6'-Decabromobiphenyl