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Showing structure for T3D2134: 1,2,3,4,6,7,8-Heptabromodibenzofuran
176052 -OEChem-10201908173D 21 23 0 0 0 0 0 0 0999 V2000 -1.2785 3.2862 -0.0017 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.5884 -3.2303 0.0024 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 -3.0402 -0.0019 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.4617 2.2630 -0.0034 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.1508 -1.0005 -0.0021 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.3274 2.6314 0.0040 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.3414 -0.6122 -0.0011 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1218 -1.6457 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 0.4751 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7616 0.5233 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0010 -0.8747 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1899 -0.8004 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7018 1.4245 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7336 1.5408 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3103 -1.3529 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5284 -1.1891 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0287 0.9736 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3249 -0.3914 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 1.1805 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4758 -0.1611 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4546 2.5879 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 15 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 20 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 15 18 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 176052 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.11 11 0.14 12 0.14 13 0.11 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 3 -0.11 4 -0.11 5 -0.11 6 -0.11 7 -0.11 8 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 hydrophobe 1 7 hydrophobe 1 8 acceptor 5 8 9 10 11 12 rings 6 10 12 14 16 19 20 rings 6 9 11 13 15 17 18 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> 0002AFB400000001 > <PUBCHEM_MMFF94_ENERGY> 50.6383 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.028 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17618223248793743795 10498660 4 18410013242838263044 10608611 8 18410853256979081792 10616163 171 18411983585013368782 10967382 1 18410855498803992455 1100329 8 17547009628850940952 11578080 2 17202179984488330387 12107183 9 17906734700267986683 12403259 226 18338231540393140988 12553582 1 18339068376195260115 13140716 1 18410013264349373290 138480 1 16753249013658823651 14178342 30 18338218389799204666 14223421 5 18410856559898330390 14790565 3 18124601882079226609 15042514 8 18409733980196711315 15196674 1 18410855468765991397 15442244 35 18194401091716833250 15536298 74 18341332275337675300 16945 1 18338517443401674694 17492 89 18338516339780475547 1813 80 17168148893118472142 19591789 44 17545603353331257166 200 152 18131910459699411647 20510252 161 18342176631516727833 20645477 56 18261674770770913437 20645477 70 18273219694512939094 21065198 57 18410575076410799962 21267235 1 18410301319195206891 21421861 104 17751634348029173274 21501502 16 18411698772661783595 221490 88 18409455751919773370 2334 1 18266460003982523943 23366157 5 18114183008677850306 23402539 116 18343294864975297989 23557571 272 18272377476757952308 23558518 356 18115030838952727754 23559900 14 18270114605030501498 238 59 16165495207127859933 2748010 2 18268427008851963823 335352 9 18194401095695159871 34934 24 18338793541454162967 350125 39 18410013196004890828 3545911 37 18411137991825212736 4214541 1 18410573967992784897 474 4 17604435227237082812 5104073 3 18409449180487936009 59755656 215 18409729556222128102 7364860 26 18412826867977617326 9709674 26 18412548682418692198 9981440 41 18264203793838923648 > <PUBCHEM_SHAPE_MULTIPOLES> 447.32 10.12 3.91 0.66 1.72 0.06 0 -0.52 0 -0.47 0 -0.01 -0.01 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 890.406 > <PUBCHEM_SHAPE_VOLUME> 281.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2134: 1,2,3,4,6,7,8-Heptabromodibenzofuran