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Showing structure for T3D3814: Clorophene
8425 -OEChem-09292105083D 26 27 0 0 0 0 0 0 0999 V2000 3.6620 2.4492 0.3063 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6862 -2.5956 -0.1276 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3887 -0.2937 -1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9031 -0.2647 -0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6026 0.0106 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3653 -1.4182 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5939 0.9312 -0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0431 1.3279 -0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2979 -1.0220 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5564 -1.3752 0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7851 0.9742 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2662 -0.1791 0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1786 1.6126 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4335 -0.7372 0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8737 0.5801 0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5031 -1.2649 -1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3160 0.4156 -2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2171 1.8281 -1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5120 2.1423 -0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9744 -2.0544 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9431 -2.2661 1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1929 -0.1604 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5217 2.6381 0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9760 -1.5413 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7581 0.8017 1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1688 -3.2811 0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 18 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 14 2 0 0 0 0 9 20 1 0 0 0 0 10 12 2 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 12 22 1 0 0 0 0 13 15 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8425 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 7 3 5 4 1 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.18 10 -0.15 11 0.18 12 -0.15 13 -0.15 14 -0.15 15 -0.15 18 0.15 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.45 3 0.29 4 -0.14 5 -0.14 6 0.08 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 donor 6 4 6 7 10 11 12 rings 6 5 8 9 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 3 > <PUBCHEM_CONFORMER_ID> 000020E900000002 > <PUBCHEM_MMFF94_ENERGY> 37.646 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18333739017644318801 10465860 228 18271248227087744496 10498660 4 14548739439897176307 10608611 8 18336543811667008453 11471102 22 18259984851410817914 12251169 10 18334575715828123263 12346645 44 18339643455209860132 12382932 28 18336266760580140833 12633257 1 18189330182506853201 12696612 119 18261115161995846620 13296908 3 16515398547558628223 13693222 15 17967533480158432265 13705890 14 8790880783336979220 13764800 53 16415482670784966327 13897977 13 18340206388067990097 14289901 80 18412823594832658571 15309172 13 18262229019078206622 15477762 27 8790593810617591280 15534591 1 17985826167058596316 15775835 57 18202283644878722928 16945 1 18266169531102153998 17804303 29 18044947761676895359 18186145 218 18343864437647243100 19049666 15 17683799917601568437 200 152 18341314661845639007 201361 129 18412827975741426792 20361792 2 14851895746309438367 20528008 55 18334573525821979349 21065199 12 18261114049926500977 21524375 3 18129093588577183166 21730867 7 18335706013776150338 21756936 100 18127689555526910852 22854114 111 18411698790037078544 23557571 272 13469533695736689621 23559900 14 18267300924472926787 251288 83 17095528443225986856 2748010 2 18115569475423074548 276578 36 18337675312538025292 5374978 207 18335145276279616753 549884 4 11887673953080422015 633830 44 18273500087015466396 6338986 31 9510923460830313292 7097593 13 18191018997965420819 7364860 26 18270968916606129478 9882013 296 17749669704911476672 > <PUBCHEM_SHAPE_MULTIPOLES> 304.69 6.98 2.2 1.03 1.43 0.02 0.11 2.89 -2.55 -1.33 -0.18 0.18 -0.03 -0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 647.486 > <PUBCHEM_SHAPE_VOLUME> 170.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3814: Clorophene