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Showing structure for #
40500 -OEChem-10171906533D 22 23 0 0 0 0 0 0 0999 V2000 0.0484 -2.7119 -0.0106 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 2.7116 -0.0124 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9718 -0.0008 -2.8415 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1850 2.7195 0.2397 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1855 -2.7189 0.2401 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7523 0.0004 0.3651 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3021 0.0011 2.4353 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2263 -0.0002 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2198 -0.0003 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9283 -1.2080 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9282 1.2079 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8575 -0.0007 -1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9755 0.0002 1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3185 1.2082 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3186 -1.2079 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0139 0.0002 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3687 0.0003 0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2508 -0.0006 -1.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0064 -0.0001 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 0.0006 2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7638 -0.0009 -2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0913 0.0001 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 40500 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 0.18 11 0.18 12 0.18 13 -0.15 14 0.18 15 0.18 16 0.18 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 -0.18 6 -0.18 7 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 8 10 11 14 15 16 rings 6 9 12 13 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 00009E3400000001 > <PUBCHEM_MMFF94_ENERGY> 56.9272 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18410569600575358954 11582403 64 16163767131241272637 11640471 11 17631738286734340417 11796584 16 16443615793110698906 12236239 1 17703787024744499295 12390115 104 17763192732056668576 12553582 1 18341049606397271950 12596599 1 17989204824245946007 12633257 1 18261124001397322891 13140716 1 18266170824625684578 13583140 156 18341339933517598121 13965767 371 17057554464409442697 14178342 30 17982158221943096648 14790565 3 18338813290020375264 15219456 202 17968092040628961781 15309172 13 18409166640443633691 16945 1 18410566289229400744 1813 80 17914625964568129390 18175812 5 17676204693135112359 18186145 218 18342458170585501868 18219364 16 18261384581036241383 18785283 64 18042698380125099948 19049666 15 17677880241434181141 19422 9 17847057792106329335 200 152 18271514343546247855 20645477 70 18335970987478285215 20739085 24 18196672712899392426 21041028 32 18125445215775480672 21061003 4 18263928739442804255 21756936 100 17772205351211698424 22112679 90 17489860553254923185 22182313 1 18194107531181991742 23175994 123 18260267421340665828 23184049 59 18412268328369897346 2334 1 17905601452442129354 23402539 116 18272640247748064220 23493267 7 17023730230847944964 23526113 38 17896301541890624202 23557571 272 16950276287254855381 23559900 14 16443615793073911298 23598291 2 17846212306118867317 238 59 17757222198695525798 2748010 2 18051117109067752726 31174 14 18334300846548108778 3286 77 18261114023940555503 350125 39 17616255127232449872 458136 41 18263094360673149860 474 4 18128806633264855800 568465 68 18113346309998147787 6049 1 17749391425321674357 621550 5 17678757647402524086 633830 44 18059029374381197853 77492 1 17703785929490902597 81228 2 16463295706775652714 8272917 22 18342178817691881159 90525 40 17489863821930498015 > <PUBCHEM_SHAPE_MULTIPOLES> 404.1 7.58 2.57 1.74 0.53 0 0.66 0 -2.85 -3.1 -0.23 2.58 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 814.653 > <PUBCHEM_SHAPE_VOLUME> 229.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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MOL
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3D-SDF
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SMILES
InChI
Structure for EE001127 (PCB-185)
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3D Structure for EE001127 (PCB-185)
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40500 -OEChem-10171906533D 22 23 0 0 0 0 0 0 0999 V2000 0.0484 -2.7119 -0.0106 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 2.7116 -0.0124 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9718 -0.0008 -2.8415 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1850 2.7195 0.2397 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1855 -2.7189 0.2401 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7523 0.0004 0.3651 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3021 0.0011 2.4353 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2263 -0.0002 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2198 -0.0003 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9283 -1.2080 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9282 1.2079 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8575 -0.0007 -1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9755 0.0002 1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3185 1.2082 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3186 -1.2079 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0139 0.0002 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3687 0.0003 0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2508 -0.0006 -1.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0064 -0.0001 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 0.0006 2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7638 -0.0009 -2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0913 0.0001 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 40500 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 0.18 11 0.18 12 0.18 13 -0.15 14 0.18 15 0.18 16 0.18 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 -0.18 6 -0.18 7 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 8 10 11 14 15 16 rings 6 9 12 13 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 00009E3400000001 > <PUBCHEM_MMFF94_ENERGY> 56.9272 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18410569600575358954 11582403 64 16163767131241272637 11640471 11 17631738286734340417 11796584 16 16443615793110698906 12236239 1 17703787024744499295 12390115 104 17763192732056668576 12553582 1 18341049606397271950 12596599 1 17989204824245946007 12633257 1 18261124001397322891 13140716 1 18266170824625684578 13583140 156 18341339933517598121 13965767 371 17057554464409442697 14178342 30 17982158221943096648 14790565 3 18338813290020375264 15219456 202 17968092040628961781 15309172 13 18409166640443633691 16945 1 18410566289229400744 1813 80 17914625964568129390 18175812 5 17676204693135112359 18186145 218 18342458170585501868 18219364 16 18261384581036241383 18785283 64 18042698380125099948 19049666 15 17677880241434181141 19422 9 17847057792106329335 200 152 18271514343546247855 20645477 70 18335970987478285215 20739085 24 18196672712899392426 21041028 32 18125445215775480672 21061003 4 18263928739442804255 21756936 100 17772205351211698424 22112679 90 17489860553254923185 22182313 1 18194107531181991742 23175994 123 18260267421340665828 23184049 59 18412268328369897346 2334 1 17905601452442129354 23402539 116 18272640247748064220 23493267 7 17023730230847944964 23526113 38 17896301541890624202 23557571 272 16950276287254855381 23559900 14 16443615793073911298 23598291 2 17846212306118867317 238 59 17757222198695525798 2748010 2 18051117109067752726 31174 14 18334300846548108778 3286 77 18261114023940555503 350125 39 17616255127232449872 458136 41 18263094360673149860 474 4 18128806633264855800 568465 68 18113346309998147787 6049 1 17749391425321674357 621550 5 17678757647402524086 633830 44 18059029374381197853 77492 1 17703785929490902597 81228 2 16463295706775652714 8272917 22 18342178817691881159 90525 40 17489863821930498015 > <PUBCHEM_SHAPE_MULTIPOLES> 404.1 7.58 2.57 1.74 0.53 0 0.66 0 -2.85 -3.1 -0.23 2.58 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 814.653 > <PUBCHEM_SHAPE_VOLUME> 229.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$