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Showing structure for #
91631 -OEChem-10171906513D 22 23 0 0 0 0 0 0 0999 V2000 -0.2992 2.6053 -0.0031 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4536 2.5143 -0.0022 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1974 -2.9444 0.0025 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9311 -0.2697 0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0015 -0.1353 -2.6983 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0014 -0.1284 2.6986 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3983 -0.1043 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0483 -0.1142 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1405 1.0801 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0608 -1.3349 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7457 -0.1171 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7459 -0.1205 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5346 1.0341 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4550 -1.3806 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1920 -0.1961 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1408 -0.1299 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1406 -0.1259 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8382 -0.1325 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4879 -2.2611 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2037 -0.1117 2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2039 -0.1175 -2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9260 -0.1390 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 12 16 2 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 18 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91631 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 0.18 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 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 7 9 10 13 14 15 rings 6 8 11 12 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 000165EF00000001 > <PUBCHEM_MMFF94_ENERGY> 50.4682 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 17894341164303337307 10498660 4 18338804407399896132 11132069 177 18343014489236090217 12173636 292 18194397789119396845 12236239 1 17676487241869451562 12553582 1 18264777734492861619 12788726 201 18187374211714559457 13009979 54 17822565007025193058 13083527 12 17552049107105211743 13134695 92 15213287609357531534 13140716 1 18266458905315012819 13296908 3 17775290473353941190 13538477 17 18186518799909554158 13544592 145 17703801292357149951 13583140 156 17982974979010282706 14178342 30 18337660953919315386 14386348 63 17846785113132911550 15219456 202 17418087715696192360 15342168 16 16127511852286275008 15375358 24 17917416614661561208 15669948 3 18261116274555925887 15842332 3 17676488345665627122 16752209 62 18408605838274404287 16945 1 18410575098233776515 17804303 29 18340771533081710353 18186145 218 17703232806169583441 19049666 15 17631176286063344546 200 152 16515674537761868515 20279233 1 17846778516010488190 20510252 161 18272651195614778129 20600515 1 18341321258393581721 20715346 28 17704352190769260990 20871999 31 18338816562167347861 21065201 7 18342460330938539270 21639500 275 15936698163447820614 22112679 90 17967811630835906108 2255824 54 16515404050102954530 22943178 12 17703792526465957646 23048698 100 16877665660073934302 23184049 29 18265892647856965081 2334 1 17906171008102848011 23366157 5 17681549556766016189 23402539 116 18341595024452037607 23419403 2 17686856856127022765 23557571 272 18202002118605205704 23559900 14 18272092635244280446 23598291 2 17458912517842350284 2748010 2 17989770003181417814 2838139 119 15122406312085942267 312423 11 17531251634212327370 350125 39 17617666457844127705 474 4 16589168180455010044 495365 180 17201906051431901758 573450 72 18187636994645185011 5902787 121 18264765635247598875 6049 1 17703801331217278306 7615 1 17676480661979502276 77492 1 17676206866367438918 81228 2 18270974448613671089 88987 49 18410009910122359180 90316 7 18115012001142154520 > <PUBCHEM_SHAPE_MULTIPOLES> 381.65 8.86 2.24 1.8 0.03 0.3 0 -1.18 0 -3.59 0 4.21 -0.16 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 772.714 > <PUBCHEM_SHAPE_VOLUME> 216.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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MOL
SDF
3D-SDF
PDB
SMILES
InChI
Structure for EE001103 (PCB-159)
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3D Structure for EE001103 (PCB-159)
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91631 -OEChem-10171906513D 22 23 0 0 0 0 0 0 0999 V2000 -0.2992 2.6053 -0.0031 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4536 2.5143 -0.0022 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1974 -2.9444 0.0025 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9311 -0.2697 0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0015 -0.1353 -2.6983 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0014 -0.1284 2.6986 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3983 -0.1043 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0483 -0.1142 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1405 1.0801 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0608 -1.3349 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7457 -0.1171 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7459 -0.1205 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5346 1.0341 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4550 -1.3806 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1920 -0.1961 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1408 -0.1299 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1406 -0.1259 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8382 -0.1325 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4879 -2.2611 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2037 -0.1117 2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2039 -0.1175 -2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9260 -0.1390 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 12 16 2 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 18 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91631 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 0.18 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 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 7 9 10 13 14 15 rings 6 8 11 12 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 000165EF00000001 > <PUBCHEM_MMFF94_ENERGY> 50.4682 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 17894341164303337307 10498660 4 18338804407399896132 11132069 177 18343014489236090217 12173636 292 18194397789119396845 12236239 1 17676487241869451562 12553582 1 18264777734492861619 12788726 201 18187374211714559457 13009979 54 17822565007025193058 13083527 12 17552049107105211743 13134695 92 15213287609357531534 13140716 1 18266458905315012819 13296908 3 17775290473353941190 13538477 17 18186518799909554158 13544592 145 17703801292357149951 13583140 156 17982974979010282706 14178342 30 18337660953919315386 14386348 63 17846785113132911550 15219456 202 17418087715696192360 15342168 16 16127511852286275008 15375358 24 17917416614661561208 15669948 3 18261116274555925887 15842332 3 17676488345665627122 16752209 62 18408605838274404287 16945 1 18410575098233776515 17804303 29 18340771533081710353 18186145 218 17703232806169583441 19049666 15 17631176286063344546 200 152 16515674537761868515 20279233 1 17846778516010488190 20510252 161 18272651195614778129 20600515 1 18341321258393581721 20715346 28 17704352190769260990 20871999 31 18338816562167347861 21065201 7 18342460330938539270 21639500 275 15936698163447820614 22112679 90 17967811630835906108 2255824 54 16515404050102954530 22943178 12 17703792526465957646 23048698 100 16877665660073934302 23184049 29 18265892647856965081 2334 1 17906171008102848011 23366157 5 17681549556766016189 23402539 116 18341595024452037607 23419403 2 17686856856127022765 23557571 272 18202002118605205704 23559900 14 18272092635244280446 23598291 2 17458912517842350284 2748010 2 17989770003181417814 2838139 119 15122406312085942267 312423 11 17531251634212327370 350125 39 17617666457844127705 474 4 16589168180455010044 495365 180 17201906051431901758 573450 72 18187636994645185011 5902787 121 18264765635247598875 6049 1 17703801331217278306 7615 1 17676480661979502276 77492 1 17676206866367438918 81228 2 18270974448613671089 88987 49 18410009910122359180 90316 7 18115012001142154520 > <PUBCHEM_SHAPE_MULTIPOLES> 381.65 8.86 2.24 1.8 0.03 0.3 0 -1.18 0 -3.59 0 4.21 -0.16 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 772.714 > <PUBCHEM_SHAPE_VOLUME> 216.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$