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Showing structure for T3D1984: 2,2',4,5,5'-Pentabromobiphenyl
49996 -OEChem-10171907063D 22 23 0 0 0 0 0 0 0999 V2000 0.0376 -2.2256 -1.9202 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6685 -1.9189 2.3010 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5287 2.2004 1.4932 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.2214 1.9390 -1.6715 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.0581 -0.0374 -0.6582 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4071 -0.0395 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0297 -0.0232 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0240 -0.9410 -0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1766 0.8845 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6490 -0.7892 1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7960 0.7901 -0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5620 0.9069 0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4094 -0.9185 -1.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1817 0.8375 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0347 -0.7420 1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1784 0.0055 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8010 0.0714 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6941 1.5879 1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3160 1.3893 -1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 -1.6225 -1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5361 -1.3314 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8796 0.0968 0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 10 1 0 0 0 0 3 12 1 0 0 0 0 4 14 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 13 2 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 17 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 49996 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.11 10 0.11 11 -0.15 12 0.11 13 -0.15 14 0.11 15 -0.15 16 0.11 17 -0.15 18 0.15 19 0.15 2 -0.11 20 0.15 21 0.15 22 0.15 3 -0.11 4 -0.11 5 -0.11 8 0.11 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 6 6 8 9 12 13 16 rings 6 7 10 11 14 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 0000C34C00000001 > <PUBCHEM_MMFF94_ENERGY> 47.8698 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.525 > <PUBCHEM_SHAPE_FINGERPRINT> 11543360 7 17774985896201956173 11582403 64 17977343318574957425 11725454 13 18192966340590578373 12119455 92 18343865506851396286 12236239 1 15985109587098404865 12403259 415 18411138056197234585 12500047 106 17967253100419643714 12788726 201 16011027412674924027 13140716 1 17774438421242353914 13464514 151 18049441444303816141 13583140 156 18335975458855550322 14817 1 12604587235597025659 15219456 202 18412266159316590720 15309172 13 17988936586279014462 15852999 172 18260556580108931351 16752209 62 17386008407578664811 16945 1 17917153801328288078 17349148 13 16558754507777892494 1813 80 16484475814410371628 18186145 218 18342176661138400105 18219364 16 18131362928837052942 192875 21 16558755620021285872 200 152 16773796974230828565 20510252 161 17968106326017489441 20600515 1 17531542995987606421 20645477 56 18187650176564668773 20645477 70 18129947758519468062 21033648 29 18411129260410407896 212916 134 17749376053744796977 21639500 275 17704352199296054680 21756936 100 17539124370219266752 23382010 3 16987979713423493197 23402539 116 17967813842596175959 23493267 7 18114185233128031488 23526113 38 18124597487641042494 23557571 272 18187092745464699589 23559900 14 18041280959592356326 23598288 3 16010184040317818659 2748010 2 17558552658760139678 474 4 17203337718866648690 495365 180 18200857513952167912 57096353 35 15913039958562542273 7364860 26 17607512532618247835 77492 1 15985110686610006691 > <PUBCHEM_SHAPE_MULTIPOLES> 379.56 8.16 2.18 2.03 2.24 0.01 -0.35 -4.53 1.5 -0.2 0 -0.54 0.82 2.54 > <PUBCHEM_SHAPE_SELFOVERLAP> 746.985 > <PUBCHEM_SHAPE_VOLUME> 230.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1984: 2,2',4,5,5'-Pentabromobiphenyl