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Showing structure for #
37250 -OEChem-10171906513D 22 23 0 0 0 0 0 0 0999 V2000 0.2180 -2.6071 -0.0831 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1277 0.1568 2.5916 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3729 -2.5189 -0.0479 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1218 2.9392 -0.1432 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8528 0.2638 -0.0761 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.6332 0.1449 -0.3389 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3239 0.1019 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1265 0.1133 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0611 -1.0828 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9839 1.3315 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 0.1384 1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7715 0.0985 -1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4552 -1.0380 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 1.3764 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1136 0.1915 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2685 0.1486 0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1650 0.1085 -1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9136 0.1336 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 2.2575 -0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2054 0.0786 -2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8548 0.1678 1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6542 0.0964 -2.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 18 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 16 1 0 0 0 0 12 17 2 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 37250 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 -0.15 11 0.18 12 -0.15 13 0.18 14 0.18 15 0.18 16 -0.15 17 -0.15 18 0.18 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> 0000918200000001 > <PUBCHEM_MMFF94_ENERGY> 51.7294 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17967541155275598196 11471102 20 18409167692921474950 11582403 64 16813147516110365621 11725454 13 17099422930612700517 12119455 92 18187362155387606683 12236239 1 17775567533151588325 12403259 327 16516235374887487672 12592029 89 18335133180971456618 13009979 54 17416130482041381610 13140716 1 18265891557288706504 13581323 91 14996277037468278381 14115302 16 17703783734778640111 14251717 144 18411418388628112070 14386348 63 17676211260008167475 15219456 202 18040154002648532423 15309172 13 18408610283233304698 15342168 16 18191026909395679893 16752209 62 16486979453847426601 16945 1 18410577297262300412 1813 80 17914066308870409494 18186145 218 18342453763817207092 19049666 15 17604424077037466128 192875 21 18270962349653602298 19862831 5 17703792547851155877 200 152 18272647931381266149 20279233 1 17676212359398573539 204376 136 18265334091644707004 20645477 70 18335980861566024102 21639500 275 18411414042289929156 21756936 100 17342134650967407128 2255824 54 18342177756724384238 2334 1 17906172107603926412 23402539 116 15195282010909095341 23526113 38 17968097465288649706 23557571 272 17168439254382264721 23559900 14 16732707129837814850 23598291 2 17772487702166168658 2748010 2 18049449433443808924 3286 77 18260830341334700799 350125 39 17905053895482743712 4340502 62 18412269467227554595 474 4 18271242849926359784 495365 180 18336538408381924377 69090 78 18040995172405157571 77492 1 17775568628336587229 8272917 22 18341336595895349375 9981440 41 16551684871218010072 9999458 23 18113336449090768436 > <PUBCHEM_SHAPE_MULTIPOLES> 381.65 8.84 2.24 1.37 4.66 0.32 0.81 -1.2 -1.35 -3.45 -0.16 1.31 -0.11 -0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 773.96 > <PUBCHEM_SHAPE_VOLUME> 214.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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MOL
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InChI
Structure for EE001083 (PCB-137)
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3D Structure for EE001083 (PCB-137)
×
37250 -OEChem-10171906513D 22 23 0 0 0 0 0 0 0999 V2000 0.2180 -2.6071 -0.0831 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1277 0.1568 2.5916 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3729 -2.5189 -0.0479 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1218 2.9392 -0.1432 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8528 0.2638 -0.0761 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.6332 0.1449 -0.3389 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3239 0.1019 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1265 0.1133 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0611 -1.0828 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9839 1.3315 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 0.1384 1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7715 0.0985 -1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4552 -1.0380 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 1.3764 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1136 0.1915 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2685 0.1486 0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1650 0.1085 -1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9136 0.1336 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 2.2575 -0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2054 0.0786 -2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8548 0.1678 1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6542 0.0964 -2.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 18 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 16 1 0 0 0 0 12 17 2 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 37250 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 -0.15 11 0.18 12 -0.15 13 0.18 14 0.18 15 0.18 16 -0.15 17 -0.15 18 0.18 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> 0000918200000001 > <PUBCHEM_MMFF94_ENERGY> 51.7294 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17967541155275598196 11471102 20 18409167692921474950 11582403 64 16813147516110365621 11725454 13 17099422930612700517 12119455 92 18187362155387606683 12236239 1 17775567533151588325 12403259 327 16516235374887487672 12592029 89 18335133180971456618 13009979 54 17416130482041381610 13140716 1 18265891557288706504 13581323 91 14996277037468278381 14115302 16 17703783734778640111 14251717 144 18411418388628112070 14386348 63 17676211260008167475 15219456 202 18040154002648532423 15309172 13 18408610283233304698 15342168 16 18191026909395679893 16752209 62 16486979453847426601 16945 1 18410577297262300412 1813 80 17914066308870409494 18186145 218 18342453763817207092 19049666 15 17604424077037466128 192875 21 18270962349653602298 19862831 5 17703792547851155877 200 152 18272647931381266149 20279233 1 17676212359398573539 204376 136 18265334091644707004 20645477 70 18335980861566024102 21639500 275 18411414042289929156 21756936 100 17342134650967407128 2255824 54 18342177756724384238 2334 1 17906172107603926412 23402539 116 15195282010909095341 23526113 38 17968097465288649706 23557571 272 17168439254382264721 23559900 14 16732707129837814850 23598291 2 17772487702166168658 2748010 2 18049449433443808924 3286 77 18260830341334700799 350125 39 17905053895482743712 4340502 62 18412269467227554595 474 4 18271242849926359784 495365 180 18336538408381924377 69090 78 18040995172405157571 77492 1 17775568628336587229 8272917 22 18341336595895349375 9981440 41 16551684871218010072 9999458 23 18113336449090768436 > <PUBCHEM_SHAPE_MULTIPOLES> 381.65 8.84 2.24 1.37 4.66 0.32 0.81 -1.2 -1.35 -3.45 -0.16 1.31 -0.11 -0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 773.96 > <PUBCHEM_SHAPE_VOLUME> 214.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$