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Showing structure for T3D1988: 2,2',3,3',4,4',5,5'-Octabromobiphenyl
119294 -OEChem-10171907063D 22 23 0 0 0 0 0 0 0999 V2000 0.5382 -2.0227 1.8860 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.5382 2.0215 1.8873 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.8951 -1.9542 1.7964 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.8951 1.9531 1.7976 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5249 2.1391 -2.2921 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.5249 -2.1377 -2.2935 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4301 0.1416 -0.3171 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.4300 -0.1414 -0.3172 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7262 -0.0051 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7262 0.0052 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4755 -0.8403 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4754 0.8398 0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3704 0.8678 -1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3704 -0.8672 -1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8689 -0.8025 0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8689 0.8021 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7639 0.9054 -1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7639 -0.9047 -1.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5132 0.0702 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5132 -0.0700 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7835 1.5189 -1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7836 -1.5179 -1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 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 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 119294 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.11 11 0.11 12 0.11 13 -0.15 14 -0.15 15 0.11 16 0.11 17 0.11 18 0.11 19 0.11 2 -0.11 20 0.11 21 0.15 22 0.15 3 -0.11 4 -0.11 5 -0.11 6 -0.11 7 -0.11 8 -0.11 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 hydrophobe 1 7 hydrophobe 1 8 hydrophobe 6 10 12 14 16 18 20 rings 6 9 11 13 15 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 0001D1FE00000001 > <PUBCHEM_MMFF94_ENERGY> 68.0934 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.756 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18412823568925691475 10498660 4 17632025134820867425 11578080 2 17977623676660406132 11640471 11 18266758907921178465 12236239 1 18410856551049855063 12403259 415 15647046096832897180 12553582 1 17845930848965682047 12592029 89 17240755177275073202 12788726 201 18272935999095827467 13009979 54 18268703918648185098 13134695 92 17313374588043798526 13140716 1 17559382760222518947 13583140 156 18187092737007043161 14251764 3 15647052668127617464 14386348 63 15770061643870992157 15842332 3 18410856568240351863 16752209 62 17989199314424792649 17349148 13 18333728027213443962 1813 80 18044658590593712774 18186145 218 17894628188451757854 200 152 18186513294025218367 20511986 3 18410562972961305961 20600515 1 17417801842810445977 20645477 70 17240755151769208162 20691752 17 18263627627833659017 20739085 24 17751654143638512736 21033650 10 17773623592567939776 21065201 7 17346883342544398798 21756936 100 18047785790393723148 22112679 90 18342171137815712665 23175994 123 14333132987354082658 23366157 5 17910936256864084809 23402539 116 17632858590251368916 23557571 272 16845576404638218624 23559900 14 16988291867800122372 23569943 247 17974290928996312570 23598288 3 18195520398711889017 23598291 2 18336838476577968813 4340502 62 17895211990972340691 474 4 18041850613820954252 59755656 520 17899168089211181772 602551 16 17489861656945668790 6049 1 15769785683627020997 633830 44 18188792607457528412 7615 1 18410567396687625444 77492 1 18410575076073144372 8272917 22 17895194359519965623 9849439 229 16910888293520299601 > <PUBCHEM_SHAPE_MULTIPOLES> 459.13 10.24 2.38 2.35 0 0 -0.2 0 -1.93 0 0.36 0 0 -4.41 > <PUBCHEM_SHAPE_SELFOVERLAP> 873.343 > <PUBCHEM_SHAPE_VOLUME> 286.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1988: 2,2',3,3',4,4',5,5'-Octabromobiphenyl