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Showing structure for T3D2078: 1,2,4,7-Tetrachlorodibenzo-p-dioxin
51379 -OEChem-10171907093D 22 24 0 0 0 0 0 0 0999 V2000 -2.5184 -2.7952 -0.0016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6561 3.4033 0.0009 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0102 -0.7679 0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5026 0.7493 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0522 -1.4533 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4737 1.3692 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9888 -0.5598 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7830 0.8189 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5149 0.4757 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3089 -0.9032 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2845 -1.0756 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8712 1.6906 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8105 0.9913 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3973 -1.7748 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3743 -0.2046 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1680 1.1761 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9003 0.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6941 -1.2604 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9636 2.0678 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2442 -2.8504 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0194 1.8541 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5362 -1.9479 0.0011 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 17 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 51379 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.18 10 0.08 11 0.18 12 0.18 13 -0.15 14 -0.15 15 0.18 16 -0.15 17 0.18 18 -0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 5 -0.17 6 -0.17 7 0.08 8 0.08 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 5 acceptor 1 6 acceptor 6 5 6 7 8 9 10 rings 6 7 8 11 12 15 16 rings 6 9 10 13 14 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 0000C8B300000001 > <PUBCHEM_MMFF94_ENERGY> 49.2607 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.449 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18268689659989499290 10411042 1 18050287273593814979 10608611 8 18340484461467493128 10616163 171 18411703218196099878 10906281 52 18341348733747123839 10967382 1 18410574028338520423 11132069 177 18410853269884816482 11680986 33 18052532468232452825 12107183 9 17614273369630104538 12173636 292 18266175020197290229 12390115 104 18057058929332975721 12553582 1 18339632438692605331 12788726 201 18334571326456105889 13140716 1 18194687187872671793 138480 1 15528269824635593421 13862211 1 18410851097037903775 14115302 16 18041287655087635967 14790565 3 17908992002468567057 15042514 8 18337956791551747083 15196674 1 18338516343874164198 15442244 35 18121216485444267250 15536298 74 18341895152324157862 16945 1 18410575067662596773 17492 89 18265614286283976259 17804303 29 18341615892943936428 18522853 276 18410292518769956352 19141452 34 18200879577811356887 200 152 18202559588311894815 20510252 161 18270963436370187217 20645477 70 17560527209898266166 21029758 11 18412820305320356061 21267235 1 18410302418685774646 21501502 16 18265614290794311824 21652331 79 18411138034627062728 221490 88 17975135654172545915 2297311 6 18343033193892647396 2334 1 17978511167416765549 23402539 116 18343576352958346799 23463225 33 18408604738609730774 23557571 272 18201446865285842052 23558518 356 18189908504311711249 23559900 14 18340480187885661840 238 59 16310454824544859573 26918003 58 17822292422251210579 2748010 2 18124305275467663777 2871803 45 18335698329995463095 3312278 4 18410576205713022226 335352 9 18410855485961295519 34934 24 18409724079996472035 350125 39 18411702084240409152 3545911 37 18410857672453180598 4214541 1 18338516340027836644 474 4 17386016125930405260 5104073 3 18338797801808156698 58051976 378 18411702093167427868 69090 78 18412823573431863143 7097593 13 17248632972061936282 8809292 202 18334297612501330763 9709674 26 18341336600032476782 > <PUBCHEM_SHAPE_MULTIPOLES> 366.17 8.97 2.78 0.62 5.33 0.98 0 -0.86 0 -2.03 0 -0.01 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 781.075 > <PUBCHEM_SHAPE_VOLUME> 206.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2078: 1,2,4,7-Tetrachlorodibenzo-p-dioxin