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Showing structure for T3D2328: 6-tert-Butyl-1,3,8-trichlorodibenzofuran
130490 -OEChem-10171907463D 33 35 0 0 0 0 0 0 0999 V2000 -2.9539 3.6125 -0.0014 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6554 2.9311 0.0018 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2575 -1.8078 0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1331 -1.3214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8572 -1.5876 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0966 -0.3066 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 -0.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0262 0.9376 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7719 -1.7041 -1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7740 -1.7036 1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9854 -2.8880 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3989 0.5527 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7729 0.9166 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4068 -0.8387 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 2.1567 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0777 2.1280 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 1.2285 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5652 -1.6141 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8150 0.4754 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7790 -0.9208 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3110 -2.6583 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5235 -0.9078 -1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1779 -1.6382 -2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5258 -0.9074 1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3130 -2.6579 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1815 -1.6370 2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6241 -3.7807 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3592 -2.9598 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3599 -2.9586 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8608 0.9376 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1552 3.1083 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5159 -2.6973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7744 0.9903 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 20 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 13 2 0 0 0 0 7 8 2 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 130490 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 13 -0.15 14 0.14 15 -0.15 16 0.18 17 0.18 18 -0.15 19 -0.15 2 -0.18 20 0.18 3 -0.18 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.28 5 0.14 6 -0.14 7 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 4 acceptor 4 5 9 10 11 hydrophobe 5 4 7 8 12 14 rings 6 12 14 17 18 19 20 rings 6 6 7 8 13 15 16 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> 0001FDBA00000001 > <PUBCHEM_MMFF94_ENERGY> 53.2369 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.573 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18262796259825392922 10319926 262 18196910238177676194 10411042 1 18338517564130900487 10608611 8 18411697686309741120 10616163 171 18339361868501176966 10967382 1 17905890279754303012 1100329 8 17614559242163345715 11578080 2 17531786027160631788 12403259 226 18412259566863778560 12500047 106 18266454296066283900 12553582 1 18194688287547823071 13004483 165 18341039830993612639 13140716 1 18411424985777149689 13583140 156 17096092359747938745 138480 1 16177069688950372485 13911987 19 17614279296063175924 14178342 30 18264753412134658672 14223421 5 18410574036844305888 14787075 74 17392481395312890763 14790565 3 18196378009619647553 14965852 173 18410856529775582512 15042514 8 18336835191065027177 15196674 1 18410575063916255660 15375462 6 18267021841787569404 15442244 35 18410292493496005224 16752209 62 18338504266637546755 16945 1 18266741461768867876 17492 89 18409449215243676242 17804303 29 18411423882318317694 18186145 218 17458619046932356370 200 152 18272643588969201367 20510252 161 18342177773598168537 20645477 70 18265323083190113247 21267235 1 18410019848471492883 21501502 16 18410014334060259644 21524375 3 17974010544576680293 221490 88 18409172134170821074 23184049 29 18411421713191216604 2334 1 18410575114844063433 23366157 5 18114180882780035964 23402539 116 18342731919290859999 23557571 272 18200880578253322212 23558518 356 18260555540832256496 23559900 14 18411971477758588984 23622692 118 18342727533712376470 2748010 2 18411414020730722653 2871803 45 18335132128709717639 3084891 72 17836078970892454528 3091708 16 9060661363154877281 312423 11 18261968413416113452 335352 9 18338798888350713372 34934 24 18120651332267386714 350125 39 18410581677501643120 352729 6 18196936574146987849 4214541 1 18338517435228549440 5104073 3 18411697656677195288 559249 180 18120087291366314234 7097593 13 17898840262963705194 7164475 11 18410571820604407556 7364860 26 18341050843484860328 7832392 63 18266175037588025656 81228 2 18333726940481586729 8809292 202 18408325462471899786 9709674 26 18411702101620478526 > <PUBCHEM_SHAPE_MULTIPOLES> 411.33 8.2 3.73 0.78 5.8 2.12 0 -3.35 0 -2.31 0 -0.59 -0.27 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 882.718 > <PUBCHEM_SHAPE_VOLUME> 234.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2328: 6-tert-Butyl-1,3,8-trichlorodibenzofuran