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Showing structure for #
40481 -OEChem-10171906533D 22 23 0 0 0 0 0 0 0999 V2000 0.3582 -2.5178 -0.7022 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9509 0.8991 -2.4332 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5126 -2.4150 -0.7104 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2480 2.7768 0.9753 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9860 0.2406 0.1350 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1460 0.8542 -2.2328 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8074 -0.7974 2.8609 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4585 0.0602 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 0.0624 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1975 -1.0627 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1142 1.2340 0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 0.4277 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6293 -0.3165 1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5915 -1.0117 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5082 1.2850 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2469 0.1621 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1432 0.4140 -0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0223 -0.3302 1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7793 0.0351 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5392 2.1117 0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0436 -0.6027 2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8659 0.0232 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 12 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 18 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 40481 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 0.18 11 -0.15 12 0.18 13 -0.15 14 0.18 15 0.18 16 0.18 17 0.18 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 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> 00009E2100000001 > <PUBCHEM_MMFF94_ENERGY> 54.4674 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18187636964659593773 11471102 20 18343014476572578484 11582403 64 17032691345140568957 11725454 13 17681231664555640685 11796584 16 17096362848567461506 12236239 1 17060338517749592393 12390115 104 17624140803732700712 12553582 1 17985841341278747686 12596599 1 17560801004776970023 13134695 92 18341611461086202820 13140716 1 18127968814463384376 13583140 156 17822835585506596832 15219456 202 18260547809690345107 15309172 13 18341897419523538770 15324884 4 18113900472263858711 15842332 3 17060341824906032849 16945 1 18272087206389709264 1813 80 17487354650866092318 18175812 5 18113336431288452301 18186145 218 18131354137165481596 18219364 16 18410573998089243554 19049666 15 17970060054572999713 19422 9 16988560186743418087 200 152 17917419909291691821 20600515 1 16950276304250465829 20645477 70 18340481171237824926 20739085 24 17914361016677924810 21033648 29 18260820527255645832 21065201 7 17022903436642213602 21639500 275 18201150035690167848 21756936 100 17201093727372534560 22112679 90 16630525107347062209 22182313 1 18186523210951860479 2255824 54 18060139834476528470 22943178 12 18113902662702408891 23402539 116 16950274105132017318 23493267 7 17385997343363244769 23526113 38 18190450563549538066 23557571 272 17603867801732261341 23559900 14 17241039895527150282 23598291 2 17275108280150488270 2748010 2 18186521016249822591 312423 11 17203894080181936919 350125 39 17910111653302384576 458136 41 18268727167432414128 474 4 17630870798272999464 495365 180 18191562225655534097 573450 72 15841551842696105966 602551 16 16950569916967914842 6049 1 18114192920876787617 621550 5 17971781920179197086 633830 44 17631471092529163536 7615 1 17060334111144899417 77492 1 17060338517744291657 8272917 22 18059583429863186743 88987 49 16515399651586717205 > <PUBCHEM_SHAPE_MULTIPOLES> 404.1 8.48 2.16 2.12 1.12 0.31 -0.14 -0.79 -1 2.67 0.11 -3.46 -0.17 2.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 813.454 > <PUBCHEM_SHAPE_VOLUME> 230.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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MOL
SDF
3D-SDF
PDB
SMILES
InChI
Structure for EE001114 (PCB-172)
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3D Structure for EE001114 (PCB-172)
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40481 -OEChem-10171906533D 22 23 0 0 0 0 0 0 0999 V2000 0.3582 -2.5178 -0.7022 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9509 0.8991 -2.4332 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5126 -2.4150 -0.7104 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2480 2.7768 0.9753 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9860 0.2406 0.1350 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1460 0.8542 -2.2328 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8074 -0.7974 2.8609 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4585 0.0602 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 0.0624 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1975 -1.0627 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1142 1.2340 0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 0.4277 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6293 -0.3165 1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5915 -1.0117 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5082 1.2850 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2469 0.1621 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1432 0.4140 -0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0223 -0.3302 1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7793 0.0351 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5392 2.1117 0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0436 -0.6027 2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8659 0.0232 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 12 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 18 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 40481 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 0.18 11 -0.15 12 0.18 13 -0.15 14 0.18 15 0.18 16 0.18 17 0.18 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 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> 00009E2100000001 > <PUBCHEM_MMFF94_ENERGY> 54.4674 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18187636964659593773 11471102 20 18343014476572578484 11582403 64 17032691345140568957 11725454 13 17681231664555640685 11796584 16 17096362848567461506 12236239 1 17060338517749592393 12390115 104 17624140803732700712 12553582 1 17985841341278747686 12596599 1 17560801004776970023 13134695 92 18341611461086202820 13140716 1 18127968814463384376 13583140 156 17822835585506596832 15219456 202 18260547809690345107 15309172 13 18341897419523538770 15324884 4 18113900472263858711 15842332 3 17060341824906032849 16945 1 18272087206389709264 1813 80 17487354650866092318 18175812 5 18113336431288452301 18186145 218 18131354137165481596 18219364 16 18410573998089243554 19049666 15 17970060054572999713 19422 9 16988560186743418087 200 152 17917419909291691821 20600515 1 16950276304250465829 20645477 70 18340481171237824926 20739085 24 17914361016677924810 21033648 29 18260820527255645832 21065201 7 17022903436642213602 21639500 275 18201150035690167848 21756936 100 17201093727372534560 22112679 90 16630525107347062209 22182313 1 18186523210951860479 2255824 54 18060139834476528470 22943178 12 18113902662702408891 23402539 116 16950274105132017318 23493267 7 17385997343363244769 23526113 38 18190450563549538066 23557571 272 17603867801732261341 23559900 14 17241039895527150282 23598291 2 17275108280150488270 2748010 2 18186521016249822591 312423 11 17203894080181936919 350125 39 17910111653302384576 458136 41 18268727167432414128 474 4 17630870798272999464 495365 180 18191562225655534097 573450 72 15841551842696105966 602551 16 16950569916967914842 6049 1 18114192920876787617 621550 5 17971781920179197086 633830 44 17631471092529163536 7615 1 17060334111144899417 77492 1 17060338517744291657 8272917 22 18059583429863186743 88987 49 16515399651586717205 > <PUBCHEM_SHAPE_MULTIPOLES> 404.1 8.48 2.16 2.12 1.12 0.31 -0.14 -0.79 -1 2.67 0.11 -3.46 -0.17 2.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 813.454 > <PUBCHEM_SHAPE_VOLUME> 230.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$