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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for T3D3646: Diisoheptyl phthalate
591200 -OEChem-10171908413D 60 60 0 0 0 0 0 0 0999 V2000 -0.7171 -0.5834 1.5038 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 0.5854 -1.4994 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 1.6629 1.7599 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1544 -1.6611 -1.7592 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2677 -3.7042 0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2773 3.6980 -0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6557 -4.3038 -0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6662 4.2979 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5305 -2.3655 0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 2.3613 -0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2349 -1.7831 2.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2403 1.7783 -2.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5778 -3.3375 -1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3361 -5.6671 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5855 3.3300 1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 5.6594 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5246 -0.4372 2.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5267 0.4343 -2.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7283 0.2639 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7287 -0.2573 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4594 0.5501 1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4838 -0.5419 -1.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9362 0.5257 1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9369 -0.5168 -1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1444 0.2664 0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1448 -0.2548 -0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1706 -3.5753 1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6295 -4.4194 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 4.4143 -1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1801 3.5663 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7444 -4.4409 -0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7550 4.4379 0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5996 -2.5103 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1326 -1.6337 0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6059 2.5088 -0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1368 1.6285 -0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1681 -1.6650 2.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6023 -2.4906 2.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1733 1.6574 -2.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6094 2.4868 -2.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4353 -3.0432 -0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9663 -3.8041 -2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0495 -2.4333 -1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2692 -5.5906 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5700 -6.0854 -1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6813 -6.3756 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4425 3.0329 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9747 3.7964 2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0547 2.4274 1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2832 5.5801 -0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5845 6.0780 1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6973 6.3690 -0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3456 -0.0642 3.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 0.2848 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3419 0.0598 -3.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1470 -0.2901 -1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9495 0.9304 2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9517 -0.9218 -2.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0849 0.4700 1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0856 -0.4564 -1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 21 1 0 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 31 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 17 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 18 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 20 22 1 0 0 0 0 20 24 2 0 0 0 0 23 25 1 0 0 0 0 23 57 1 0 0 0 0 24 26 1 0 0 0 0 24 58 1 0 0 0 0 25 26 2 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 591200 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 38 15 14 7 29 39 48 43 13 26 53 24 49 59 17 11 52 61 35 32 6 5 64 2 46 40 23 47 37 4 36 56 27 69 19 28 34 44 30 20 67 54 42 63 12 3 10 16 66 62 65 21 25 68 55 58 41 33 31 57 9 51 22 50 45 18 8 60 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.43 17 0.28 18 0.28 19 0.09 2 -0.43 20 0.09 21 0.63 22 0.63 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 4 -0.57 57 0.15 58 0.15 59 0.15 60 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 3 acceptor 1 4 acceptor 3 7 13 14 hydrophobe 3 8 15 16 hydrophobe 4 5 7 9 11 hydrophobe 4 6 8 10 12 hydrophobe 6 19 20 23 24 25 26 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 0009056000000001 > <PUBCHEM_MMFF94_ENERGY> 49.7396 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.579 > <PUBCHEM_SHAPE_FINGERPRINT> 11607047 141 18337969900725163339 12788726 201 17107898735012057883 14932701 244 17830453878722927850 15219462 58 17974609967729847713 16991981 162 17111288512708363678 1813 80 18193267503771460843 20771845 140 17323269342523133875 20771845 65 18266743472393889443 21120745 212 17760662364942574270 21304303 282 17691676105717020494 35225 105 17325235290223326228 84936 31 18114172073363826915 9981440 41 17341546502514771620 > <PUBCHEM_SHAPE_MULTIPOLES> 511.59 8.11 7.62 2.31 9.17 0.07 0 -0.06 -0.01 -18.66 -0.01 -0.02 0 0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 1014.161 > <PUBCHEM_SHAPE_VOLUME> 305 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3646: Diisoheptyl phthalate