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Showing structure for #
37037 -OEChem-09292105373D 22 23 0 0 0 0 0 0 0999 V2000 0.4632 2.6184 -0.0773 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0032 -0.2296 2.3897 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6098 2.5055 0.1433 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3356 -2.9438 -0.1615 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0740 -0.2854 0.1011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1480 -0.2237 2.0376 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.3701 -0.0709 -0.9055 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5581 -0.0882 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8898 -0.0880 -0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2975 1.0894 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2101 -1.3213 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7186 -0.1499 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4471 -0.0227 -1.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6879 1.0336 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6005 -1.3770 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3394 -0.1996 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1046 -0.1465 0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 -0.0194 -1.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6618 -0.0811 -0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6349 -2.2416 -0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8182 0.0267 -2.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2494 0.0324 -2.7531 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 19 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 18 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 37037 > <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 -0.15 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 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> 000090AD00000001 > <PUBCHEM_MMFF94_ENERGY> 56.7095 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18186807963347210094 11471102 20 18410290337390982204 11640471 11 17559977547850861513 11796584 16 16588300549758549082 12236239 1 17632576054417398391 12553582 1 18269843004278900950 12670546 56 17632573846767376001 13009979 54 17417536796036357570 13134695 92 18410849954091300172 13140716 1 18267298919361217418 13544592 145 17749109941976912795 13581323 91 15430029989311203552 13583140 156 18199751513145499409 14115302 16 17489015072179353879 14386348 63 17822013098873766839 15219456 202 18040434433784789725 15375358 24 17967810582731945552 16752209 62 15068623846514950011 16945 1 18411417302739656614 1813 80 17915191117871435206 19049666 15 17750227028320414793 200 152 18272644641230602207 20279233 1 17894349968833579311 20600515 1 16153985871727026125 20645477 70 18336538348347314830 21065201 7 16443060577966056923 21267235 1 18343586239308482422 22112679 90 17203610397418229169 2255824 54 18344146986529438158 23175994 123 18259706679032096308 23526113 38 18040708122012043186 23557571 272 17168136810826738653 23559900 14 16877661236685277042 23598291 2 17846510200897786537 350125 39 17617100651769103084 4409770 3 15536482153986695143 474 4 18128531759637074192 602551 16 16298390209680298744 6034566 193 17615972548776860756 6049 1 17894635816086718341 633830 44 17987252190669316236 77492 1 17632577158245053455 8272917 22 18341894077965136351 9981440 41 16478781769875915640 > <PUBCHEM_SHAPE_MULTIPOLES> 404.1 9.37 2.16 1.6 2.55 0.3 -0.68 -1.15 0.33 -3.62 0.09 2.34 -0.15 0.32 > <PUBCHEM_SHAPE_SELFOVERLAP> 813.901 > <PUBCHEM_SHAPE_VOLUME> 229 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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MOL
SDF
3D-SDF
PDB
SMILES
InChI
Structure for EE001112 (PCB-170)
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3D Structure for EE001112 (PCB-170)
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37037 -OEChem-09292105373D 22 23 0 0 0 0 0 0 0999 V2000 0.4632 2.6184 -0.0773 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0032 -0.2296 2.3897 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6098 2.5055 0.1433 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3356 -2.9438 -0.1615 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0740 -0.2854 0.1011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1480 -0.2237 2.0376 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.3701 -0.0709 -0.9055 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5581 -0.0882 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8898 -0.0880 -0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2975 1.0894 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2101 -1.3213 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7186 -0.1499 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4471 -0.0227 -1.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6879 1.0336 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6005 -1.3770 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3394 -0.1996 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1046 -0.1465 0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 -0.0194 -1.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6618 -0.0811 -0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6349 -2.2416 -0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8182 0.0267 -2.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2494 0.0324 -2.7531 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 19 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 18 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 37037 > <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 -0.15 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 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> 000090AD00000001 > <PUBCHEM_MMFF94_ENERGY> 56.7095 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18186807963347210094 11471102 20 18410290337390982204 11640471 11 17559977547850861513 11796584 16 16588300549758549082 12236239 1 17632576054417398391 12553582 1 18269843004278900950 12670546 56 17632573846767376001 13009979 54 17417536796036357570 13134695 92 18410849954091300172 13140716 1 18267298919361217418 13544592 145 17749109941976912795 13581323 91 15430029989311203552 13583140 156 18199751513145499409 14115302 16 17489015072179353879 14386348 63 17822013098873766839 15219456 202 18040434433784789725 15375358 24 17967810582731945552 16752209 62 15068623846514950011 16945 1 18411417302739656614 1813 80 17915191117871435206 19049666 15 17750227028320414793 200 152 18272644641230602207 20279233 1 17894349968833579311 20600515 1 16153985871727026125 20645477 70 18336538348347314830 21065201 7 16443060577966056923 21267235 1 18343586239308482422 22112679 90 17203610397418229169 2255824 54 18344146986529438158 23175994 123 18259706679032096308 23526113 38 18040708122012043186 23557571 272 17168136810826738653 23559900 14 16877661236685277042 23598291 2 17846510200897786537 350125 39 17617100651769103084 4409770 3 15536482153986695143 474 4 18128531759637074192 602551 16 16298390209680298744 6034566 193 17615972548776860756 6049 1 17894635816086718341 633830 44 17987252190669316236 77492 1 17632577158245053455 8272917 22 18341894077965136351 9981440 41 16478781769875915640 > <PUBCHEM_SHAPE_MULTIPOLES> 404.1 9.37 2.16 1.6 2.55 0.3 -0.68 -1.15 0.33 -3.62 0.09 2.34 -0.15 0.32 > <PUBCHEM_SHAPE_SELFOVERLAP> 813.901 > <PUBCHEM_SHAPE_VOLUME> 229 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$