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Showing structure for T3D2065: 1,3,8-Trichlorodibenzo-p-dioxin
93471 -OEChem-10171906163D 22 24 0 0 0 0 0 0 0999 V2000 -2.0191 3.1148 -0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0485 -1.3349 -0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3011 0.9449 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2422 1.2276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 -1.6168 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 0.5946 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0883 -0.7948 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3407 0.4056 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2272 -0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 1.3917 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3466 -1.3959 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 1.0066 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3714 -1.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3786 0.7917 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4921 -0.5997 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7445 0.2104 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4275 -2.4803 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6798 2.0909 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2906 -2.8643 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2754 1.4080 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5172 -1.8108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 93471 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.18 10 0.18 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.18 16 0.18 17 -0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.17 5 -0.17 6 0.08 7 0.08 8 0.08 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 4 acceptor 1 5 acceptor 6 4 5 6 7 8 9 rings 6 6 7 10 11 14 15 rings 6 8 9 12 13 16 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> 00016D1F00000001 > <PUBCHEM_MMFF94_ENERGY> 45.8054 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.449 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18339921515714067584 10670039 82 18261127266190088172 10967382 1 18338799047216796263 11471102 20 18410290324416448422 11806522 49 18408322206955183159 12032990 46 18411141324719951399 12236239 1 17821725048797855312 12390115 104 18200892672549548552 12403259 226 18412820270306723976 13140716 1 18049442844262363522 13862211 1 18338793520026929175 14144814 61 18410573946655066122 14787075 74 18262237844988015107 15196674 1 18410575054614184070 15442244 35 18121216481096513474 15536298 74 18341895160871933422 16945 1 18410575119033386279 17492 89 18338234843223563339 17802600 8 18412822503684098808 18186145 218 18129669573777498616 18522853 276 18410574002336601611 200 152 18272645766754763303 20510252 161 18342740684881144345 20645477 70 18342740680992794150 21029758 11 18411977001371283657 21267235 1 18410582798524998086 21501502 16 18337390418260840914 21652331 79 18411418422977047496 221490 88 18339368448638929246 2297311 6 18271820033327358716 23366157 5 17969790674947426682 23402539 116 18342450482921245823 23402655 69 18341889667112766469 23463225 33 18408604734277924654 23557571 272 18272942621450191853 23558518 356 18189625947040204249 23559900 14 17983008952175823726 26918003 58 17894911875458101123 2748010 2 18339643317517556279 2871803 45 18335134289368346391 335352 9 17834113044101686070 350125 39 18411420622090578064 3545911 37 18410294735437408694 4214541 1 18338797810656832480 474 4 17313674879377975108 4990 188 18059585655130974142 5104073 3 18410573942270402882 58051976 378 18411419527189980700 69090 78 18272085015350162183 7097593 13 17320972049603244890 7364860 26 18268148845459140296 77779 3 18411702041416797430 9709674 26 18410580560915758078 > <PUBCHEM_SHAPE_MULTIPOLES> 343.72 9.09 2.35 0.61 2.9 1.27 0 -0.85 0 -1.29 0 -0.01 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 741.008 > <PUBCHEM_SHAPE_VOLUME> 191.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2065: 1,3,8-Trichlorodibenzo-p-dioxin