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Showing structure for #
40234 -OEChem-10171906513D 22 23 0 0 0 0 0 0 0999 V2000 0.1190 -2.6048 -0.0354 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9644 0.0724 2.8441 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2636 -2.5224 -0.2906 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0293 2.9365 -0.1807 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7475 0.2579 -0.3614 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2963 0.1905 -2.4303 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2327 0.1041 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2133 0.1180 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9637 -1.0819 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8938 1.3325 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8506 0.1055 1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9694 0.1444 -1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3536 -1.0397 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 1.3749 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0135 0.1889 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3625 0.1582 -0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2438 0.1194 1.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9997 0.1457 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3259 2.2596 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4771 0.1539 -2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7565 0.1098 2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0844 0.1561 0.3246 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 16 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 12 16 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 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 40234 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 > <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 0.18 17 -0.15 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> 00009D2A00000002 > <PUBCHEM_MMFF94_ENERGY> 51.6706 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 17561084674856215663 11471102 20 18410012130979166948 11543360 7 18339344362704446237 11582403 64 17246910350984404629 11640471 11 17487363497960658489 11725454 13 17460565208515491037 12236239 1 17704076179064784385 12403259 415 17894912961942486581 12500047 106 16443061716211414456 12553582 1 18123762954448517230 13009979 54 17417254212768206414 13134695 92 18335702685540460524 13140716 1 18267025149487212048 13464514 151 17534047580818483453 13538477 17 16988565645820755635 13583140 156 17531239621299668048 14787075 74 17130971205126994794 15219456 202 17967537852403491091 15309172 13 18337120041437509594 16945 1 18411146839932498764 17349148 13 18059857259861654322 1813 80 17842296778246819766 18186145 218 18341615935893538164 18219364 16 18334585671572826026 19049666 15 17604430686981578857 192875 21 18270675368497279906 19862831 5 17704074009985182109 200 152 18202560670554060557 20279233 1 17749115486489307818 204376 136 18265901443997674368 20645477 70 18335417920170862862 20691752 17 17846205696285362673 21065201 7 16298389054333978945 21639500 275 18411982489685438176 21756936 100 17198305331598706768 22112679 90 17203616956096930569 2255824 54 18343027674928224270 2334 1 17907022030049999212 23402539 116 16272207479142877340 23493267 7 16950001443708032464 23526113 38 18041551421829555032 23557571 272 17167867478223674677 23559900 14 16805601417996604242 23598288 3 17202216109801083147 23598291 2 17773600420934645518 2748010 2 18189913069804054442 350125 39 17977961407661221242 474 4 18200031884231745232 495365 180 17532351137223821083 6049 1 17676784105719388549 633830 44 18129401399945544069 7615 1 17775287136148586513 77492 1 17704077278550018945 8272917 22 18269848535948189023 9981440 41 16552530387032853544 > <PUBCHEM_SHAPE_MULTIPOLES> 381.65 7.94 2.24 1.8 0.65 0.33 0.72 -1.14 -2.99 -3.28 -0.26 2.72 -0.14 0.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 773.905 > <PUBCHEM_SHAPE_VOLUME> 215.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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MOL
SDF
3D-SDF
PDB
SMILES
InChI
Structure for EE001087 (PCB-141)
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3D Structure for EE001087 (PCB-141)
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40234 -OEChem-10171906513D 22 23 0 0 0 0 0 0 0999 V2000 0.1190 -2.6048 -0.0354 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9644 0.0724 2.8441 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2636 -2.5224 -0.2906 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0293 2.9365 -0.1807 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7475 0.2579 -0.3614 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2963 0.1905 -2.4303 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2327 0.1041 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2133 0.1180 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9637 -1.0819 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8938 1.3325 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8506 0.1055 1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9694 0.1444 -1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3536 -1.0397 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 1.3749 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0135 0.1889 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3625 0.1582 -0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2438 0.1194 1.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9997 0.1457 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3259 2.2596 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4771 0.1539 -2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7565 0.1098 2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0844 0.1561 0.3246 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 16 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 12 16 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 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 40234 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 > <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 0.18 17 -0.15 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> 00009D2A00000002 > <PUBCHEM_MMFF94_ENERGY> 51.6706 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 17561084674856215663 11471102 20 18410012130979166948 11543360 7 18339344362704446237 11582403 64 17246910350984404629 11640471 11 17487363497960658489 11725454 13 17460565208515491037 12236239 1 17704076179064784385 12403259 415 17894912961942486581 12500047 106 16443061716211414456 12553582 1 18123762954448517230 13009979 54 17417254212768206414 13134695 92 18335702685540460524 13140716 1 18267025149487212048 13464514 151 17534047580818483453 13538477 17 16988565645820755635 13583140 156 17531239621299668048 14787075 74 17130971205126994794 15219456 202 17967537852403491091 15309172 13 18337120041437509594 16945 1 18411146839932498764 17349148 13 18059857259861654322 1813 80 17842296778246819766 18186145 218 18341615935893538164 18219364 16 18334585671572826026 19049666 15 17604430686981578857 192875 21 18270675368497279906 19862831 5 17704074009985182109 200 152 18202560670554060557 20279233 1 17749115486489307818 204376 136 18265901443997674368 20645477 70 18335417920170862862 20691752 17 17846205696285362673 21065201 7 16298389054333978945 21639500 275 18411982489685438176 21756936 100 17198305331598706768 22112679 90 17203616956096930569 2255824 54 18343027674928224270 2334 1 17907022030049999212 23402539 116 16272207479142877340 23493267 7 16950001443708032464 23526113 38 18041551421829555032 23557571 272 17167867478223674677 23559900 14 16805601417996604242 23598288 3 17202216109801083147 23598291 2 17773600420934645518 2748010 2 18189913069804054442 350125 39 17977961407661221242 474 4 18200031884231745232 495365 180 17532351137223821083 6049 1 17676784105719388549 633830 44 18129401399945544069 7615 1 17775287136148586513 77492 1 17704077278550018945 8272917 22 18269848535948189023 9981440 41 16552530387032853544 > <PUBCHEM_SHAPE_MULTIPOLES> 381.65 7.94 2.24 1.8 0.65 0.33 0.72 -1.14 -2.99 -3.28 -0.26 2.72 -0.14 0.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 773.905 > <PUBCHEM_SHAPE_VOLUME> 215.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$