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Showing structure for #
38015 -OEChem-10171906503D 22 23 0 0 0 0 0 0 0999 V2000 -1.0903 2.4593 -0.1685 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5272 -2.9679 0.0069 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2492 2.0496 0.1062 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5933 0.3125 2.2828 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9656 0.3694 -0.6471 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9377 -0.2565 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4958 -0.1040 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7763 0.8638 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4986 -1.5350 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2858 0.0187 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0877 -0.0796 -1.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1573 0.7076 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8796 -1.6911 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6677 0.1657 0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4696 0.0674 -1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7089 -0.5698 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2596 0.1900 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8231 -0.0004 1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4864 -0.1740 -2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3264 -2.6791 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9141 0.0844 -2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7829 -0.7107 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 12 1 0 0 0 0 4 14 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 13 20 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 38015 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 -0.15 14 0.18 15 -0.15 16 -0.15 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 8 0.18 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 6 8 9 12 13 16 rings 6 7 10 11 14 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 0000947F00000002 > <PUBCHEM_MMFF94_ENERGY> 48.7128 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 11132069 177 18412542094212893809 11471102 20 16128657449118760688 11725454 13 17128698436913718290 12236239 1 17603868922396835631 12403259 415 17846499252809813008 12500047 106 18342458153521976158 13140716 1 18121791792561957403 13538477 17 18113616806716572784 13581323 91 18335698364434257750 15219456 202 17561081436181745328 15375358 24 17846210059803427033 15375462 189 17531248391422497392 15653759 3 18130788984036190834 15669948 3 18262517112425635382 15775835 57 18186805755359694481 16752209 62 18336543906277673127 16945 1 18410004463913917207 18175812 5 17703791461308689580 18186145 218 17846786191169618459 19049666 15 17845384258025479254 19422 9 17603865628183553467 200 152 16008744753468364471 20279233 1 17775290464595097671 20510252 161 18342184357888645065 20600515 1 18339910601970462969 20645476 183 17676491695719343835 20645477 70 16486700164550088804 212916 134 18340756066371682265 21486144 27 17131828811090224592 21639500 275 15410606030069971770 22112679 90 17894903057657932300 23175994 123 17060072453326653472 23402539 116 18413106164741121796 23419403 2 16976967116929668549 23493267 7 18342742927144067090 23526113 38 17416698942458624526 23557571 272 18272378593539165405 23559900 14 18271533001005644206 23598291 2 17531517699089116250 23598294 1 18334572472985331915 2748010 2 18267882609485221551 350125 39 17689163305484318509 43471831 8 18335136458427493131 474 4 16807585121667528892 495365 180 17202752718408899722 7364860 26 17981888536572946583 77492 1 17603585248402157127 90316 7 18114731664405610829 > <PUBCHEM_SHAPE_MULTIPOLES> 359.2 7.93 2.23 1.35 2.82 0.69 -0.37 -2.54 -0.64 -2.63 -0.01 1.97 -0.13 0.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 734.413 > <PUBCHEM_SHAPE_VOLUME> 201.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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MOL
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InChI
Structure for EE001060 (PCB-110)
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3D Structure for EE001060 (PCB-110)
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38015 -OEChem-10171906503D 22 23 0 0 0 0 0 0 0999 V2000 -1.0903 2.4593 -0.1685 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5272 -2.9679 0.0069 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2492 2.0496 0.1062 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5933 0.3125 2.2828 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9656 0.3694 -0.6471 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9377 -0.2565 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4958 -0.1040 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7763 0.8638 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4986 -1.5350 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2858 0.0187 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0877 -0.0796 -1.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1573 0.7076 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8796 -1.6911 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6677 0.1657 0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4696 0.0674 -1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7089 -0.5698 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2596 0.1900 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8231 -0.0004 1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4864 -0.1740 -2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3264 -2.6791 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9141 0.0844 -2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7829 -0.7107 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 12 1 0 0 0 0 4 14 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 13 20 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 38015 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 -0.15 14 0.18 15 -0.15 16 -0.15 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 8 0.18 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 6 8 9 12 13 16 rings 6 7 10 11 14 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 0000947F00000002 > <PUBCHEM_MMFF94_ENERGY> 48.7128 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 11132069 177 18412542094212893809 11471102 20 16128657449118760688 11725454 13 17128698436913718290 12236239 1 17603868922396835631 12403259 415 17846499252809813008 12500047 106 18342458153521976158 13140716 1 18121791792561957403 13538477 17 18113616806716572784 13581323 91 18335698364434257750 15219456 202 17561081436181745328 15375358 24 17846210059803427033 15375462 189 17531248391422497392 15653759 3 18130788984036190834 15669948 3 18262517112425635382 15775835 57 18186805755359694481 16752209 62 18336543906277673127 16945 1 18410004463913917207 18175812 5 17703791461308689580 18186145 218 17846786191169618459 19049666 15 17845384258025479254 19422 9 17603865628183553467 200 152 16008744753468364471 20279233 1 17775290464595097671 20510252 161 18342184357888645065 20600515 1 18339910601970462969 20645476 183 17676491695719343835 20645477 70 16486700164550088804 212916 134 18340756066371682265 21486144 27 17131828811090224592 21639500 275 15410606030069971770 22112679 90 17894903057657932300 23175994 123 17060072453326653472 23402539 116 18413106164741121796 23419403 2 16976967116929668549 23493267 7 18342742927144067090 23526113 38 17416698942458624526 23557571 272 18272378593539165405 23559900 14 18271533001005644206 23598291 2 17531517699089116250 23598294 1 18334572472985331915 2748010 2 18267882609485221551 350125 39 17689163305484318509 43471831 8 18335136458427493131 474 4 16807585121667528892 495365 180 17202752718408899722 7364860 26 17981888536572946583 77492 1 17603585248402157127 90316 7 18114731664405610829 > <PUBCHEM_SHAPE_MULTIPOLES> 359.2 7.93 2.23 1.35 2.82 0.69 -0.37 -2.54 -0.64 -2.63 -0.01 1.97 -0.13 0.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 734.413 > <PUBCHEM_SHAPE_VOLUME> 201.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$