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Showing structure for #
40478 -OEChem-10171906533D 22 23 0 0 0 0 0 0 0999 V2000 -0.7469 2.5347 -0.2189 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3804 -2.9069 -0.1894 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8531 -0.0598 2.4085 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8863 2.2759 0.0137 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9887 0.1707 2.0556 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1945 -0.6299 0.1354 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 0.2474 -0.8922 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7049 -0.1827 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7392 -0.0770 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5007 0.9647 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3047 -1.4434 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5656 -0.0124 0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2952 -0.0410 -1.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8873 0.8520 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6910 -1.5562 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9480 0.0884 0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6775 0.0598 -1.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4824 -0.4086 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5038 0.1244 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6681 -0.0902 -2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1545 -2.5399 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0928 0.0864 -2.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 14 1 0 0 0 0 5 16 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 40478 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 0.18 11 0.18 12 0.18 13 -0.15 14 0.18 15 -0.15 16 0.18 17 -0.15 18 0.18 19 0.18 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 18 rings 6 9 12 13 16 17 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> 00009E1E00000001 > <PUBCHEM_MMFF94_ENERGY> 56.0946 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18338798910137130237 11132069 177 18343579646807969781 11471102 20 15985104128553661440 12236239 1 17676206883367947214 12403259 415 17918273147083408016 12500047 106 18342739620045889430 13140716 1 18194406826094357027 13538477 17 17895473747153236779 13581323 91 18335415772750167462 13583140 156 18056730214732922416 13965767 371 17682114378993076973 14178342 30 18339081472056831081 15042514 8 18265623271962149383 15219456 202 17489584575878348072 16752209 62 18336256908178475383 16945 1 18410854394981677198 18186145 218 17775008968127687243 19049666 15 17703517575375615042 19422 9 17748824111586671218 200 152 16443340992502394949 20028762 73 17985274225571656919 20510252 161 18343306942207426657 20600515 1 18196637695756974873 20645476 183 17604151535767239667 20645477 70 15140947457599502778 21033648 29 17774996886437619857 21267235 1 18334590060960908807 22112679 90 17968085434905976580 23175994 123 16916797296329120056 23366157 5 17825955814722956267 23402539 116 18341894095150195949 23493267 7 18114190709232367995 23526113 38 17273423763980784902 23557571 272 18272378563427097036 23559900 14 18272095942421878566 23598291 2 17458899323903192520 2748010 2 18195254313299143839 350125 39 17617949028216970445 4072396 5 18261383439218739715 43471831 8 18335980866151297555 474 4 17024603415306528572 77492 1 17676205783893249158 8272917 22 16370998564839434595 > <PUBCHEM_SHAPE_MULTIPOLES> 404.1 8.75 2.1 1.6 0.47 0.13 -0.73 -1.15 0.16 -2.32 0.2 2.2 -0.04 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 814.787 > <PUBCHEM_SHAPE_VOLUME> 228.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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MOL
SDF
3D-SDF
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SMILES
InChI
Structure for EE001113 (PCB-171)
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3D Structure for EE001113 (PCB-171)
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40478 -OEChem-10171906533D 22 23 0 0 0 0 0 0 0999 V2000 -0.7469 2.5347 -0.2189 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3804 -2.9069 -0.1894 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8531 -0.0598 2.4085 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8863 2.2759 0.0137 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9887 0.1707 2.0556 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1945 -0.6299 0.1354 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 0.2474 -0.8922 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7049 -0.1827 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7392 -0.0770 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5007 0.9647 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3047 -1.4434 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5656 -0.0124 0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2952 -0.0410 -1.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8873 0.8520 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6910 -1.5562 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9480 0.0884 0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6775 0.0598 -1.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4824 -0.4086 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5038 0.1244 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6681 -0.0902 -2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1545 -2.5399 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0928 0.0864 -2.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 14 1 0 0 0 0 5 16 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 40478 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 0.18 11 0.18 12 0.18 13 -0.15 14 0.18 15 -0.15 16 0.18 17 -0.15 18 0.18 19 0.18 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 18 rings 6 9 12 13 16 17 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> 00009E1E00000001 > <PUBCHEM_MMFF94_ENERGY> 56.0946 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18338798910137130237 11132069 177 18343579646807969781 11471102 20 15985104128553661440 12236239 1 17676206883367947214 12403259 415 17918273147083408016 12500047 106 18342739620045889430 13140716 1 18194406826094357027 13538477 17 17895473747153236779 13581323 91 18335415772750167462 13583140 156 18056730214732922416 13965767 371 17682114378993076973 14178342 30 18339081472056831081 15042514 8 18265623271962149383 15219456 202 17489584575878348072 16752209 62 18336256908178475383 16945 1 18410854394981677198 18186145 218 17775008968127687243 19049666 15 17703517575375615042 19422 9 17748824111586671218 200 152 16443340992502394949 20028762 73 17985274225571656919 20510252 161 18343306942207426657 20600515 1 18196637695756974873 20645476 183 17604151535767239667 20645477 70 15140947457599502778 21033648 29 17774996886437619857 21267235 1 18334590060960908807 22112679 90 17968085434905976580 23175994 123 16916797296329120056 23366157 5 17825955814722956267 23402539 116 18341894095150195949 23493267 7 18114190709232367995 23526113 38 17273423763980784902 23557571 272 18272378563427097036 23559900 14 18272095942421878566 23598291 2 17458899323903192520 2748010 2 18195254313299143839 350125 39 17617949028216970445 4072396 5 18261383439218739715 43471831 8 18335980866151297555 474 4 17024603415306528572 77492 1 17676205783893249158 8272917 22 16370998564839434595 > <PUBCHEM_SHAPE_MULTIPOLES> 404.1 8.75 2.1 1.6 0.47 0.13 -0.73 -1.15 0.16 -2.32 0.2 2.2 -0.04 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 814.787 > <PUBCHEM_SHAPE_VOLUME> 228.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$