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Showing structure for T3D0052: Dibutyl phthalate
3026 -OEChem-09042105173D 42 42 0 0 0 0 0 0 0999 V2000 0.2543 -1.3257 0.9179 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2442 1.3244 -0.9152 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1816 0.3910 2.3883 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1826 -0.3919 -2.3887 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 -2.7400 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1843 2.7410 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 -2.4224 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4621 2.4249 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4968 -1.5804 1.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4956 1.5808 -1.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7577 -0.1464 0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7581 0.1466 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1887 -3.5660 -1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1885 3.5692 1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4889 -0.3086 1.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5133 0.3055 -1.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9656 -0.2931 1.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9664 0.2925 -1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1739 -0.1471 0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1742 0.1458 -0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1228 -2.9728 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5456 -3.6293 0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1214 2.9735 -1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 3.6298 -0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0723 -1.5148 -0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5252 -2.2309 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0721 1.5174 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 2.2336 1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3201 -1.8455 2.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1267 -0.6847 1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3134 1.8431 -2.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1211 0.6824 -1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5926 -4.4836 -1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3778 -3.3167 -2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1518 -3.7660 -0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5921 4.4867 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3780 3.3209 2.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1514 3.7690 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9789 -0.5228 2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9811 0.5219 -2.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1143 -0.2616 1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1150 0.2597 -1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 13 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 14 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 17 2 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3026 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 15 49 36 27 43 14 16 39 59 57 26 11 60 58 25 32 50 23 3 51 13 2 30 9 66 54 19 70 42 38 63 22 24 45 29 41 64 6 61 67 44 68 31 53 46 48 10 40 47 17 28 35 69 56 62 20 21 34 52 12 37 33 5 8 55 18 65 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.43 10 0.28 11 0.09 12 0.09 15 0.63 16 0.63 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 3 -0.57 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 13 hydrophobe 1 14 hydrophobe 1 3 acceptor 1 4 acceptor 6 11 12 17 18 19 20 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> 00000BD200000001 > <PUBCHEM_MMFF94_ENERGY> 39.0205 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.372 > <PUBCHEM_SHAPE_FINGERPRINT> 12788726 201 17327174347603291006 1813 80 18057047895572372918 22182313 1 17313101973806230315 23419403 2 17606088772291691054 23526113 38 17678203575220259198 23557571 272 17612293170542497010 23559900 14 17603876623357841117 2748010 2 16950280707166598999 394222 165 17703522089338725244 4663303 62 18187082853943851139 7364860 26 18187082854065176941 81228 2 17398942778725757096 84936 31 18339912792529864562 > <PUBCHEM_SHAPE_MULTIPOLES> 388.11 6.2 3.8 2.16 4.55 0.01 0 0 0.01 -7.98 0 -0.17 0 1.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 781.275 > <PUBCHEM_SHAPE_VOLUME> 227.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0052: Dibutyl phthalate