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Showing structure for #
91720 -OEChem-10171906503D 22 23 0 0 0 0 0 0 0999 V2000 -0.4791 2.5382 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0854 -2.9022 0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6254 2.2617 0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9231 -0.6512 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5210 0.2888 -0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4184 -0.1790 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0240 -0.0654 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2272 0.9636 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0185 -1.4437 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7191 -0.0097 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7198 -0.0111 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6169 0.8432 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4082 -1.5639 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2075 -0.4205 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1099 0.0997 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1105 0.0981 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8055 0.1534 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1924 -0.0505 -2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1933 -0.0530 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8684 -2.5500 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6383 0.1420 -2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6393 0.1392 2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 12 1 0 0 0 0 4 14 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 16 2 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91720 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 -0.15 14 0.18 15 -0.15 16 -0.15 17 0.18 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 8 0.18 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 6 8 9 12 13 14 rings 6 7 10 11 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 0001664800000001 > <PUBCHEM_MMFF94_ENERGY> 49.3755 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18338517434944109229 11132069 177 18409732820370899029 12236239 1 17676486159558759506 12390115 104 18200607890843555017 12403259 415 17988917881722859984 12403814 3 17385723569721903517 12500047 106 18341890801432726654 13140716 1 18194406825988842603 13538477 17 17968659448616264970 13581323 91 18408880741856232490 13862211 1 18338514248706155423 14115302 16 17895760715350771678 14614273 12 18188486870379432629 14993402 34 18261109703208438287 15042514 8 18265057023315608715 15196674 1 18338516331031726663 15219456 202 17846501400557192086 16752209 62 18408880750435669547 16945 1 18410856586095525475 18186145 218 17846785074335612179 200 152 16081082697117123465 20028762 73 17913495907418592815 20279233 1 17775011210443656566 20344682 1 17847065492956220036 20510252 161 18343304742930976641 20600515 1 18340779211977457308 20645476 183 17821728381228747107 20645477 70 14779810647342911490 21029758 27 18187931724434445677 21267235 1 18335428988280160722 21501502 16 18194680367892003363 2297311 6 18341905090873193252 2334 1 17834113431223820171 23366157 5 17825954719337503811 23402539 116 18342450460966173094 23557571 272 18272093798885265052 23559900 14 18272375218523065486 2748010 2 17977662340741299595 350125 39 17617947928520732713 43471831 8 18335699391037417475 465052 167 17896616161863668667 474 4 17024601212104395604 5104073 3 18338234856091849266 59755656 215 18410576141310144767 69090 78 17489303122577259199 7364860 26 17983296216161930977 77492 1 17676204684550400326 > <PUBCHEM_SHAPE_MULTIPOLES> 359.2 8.69 2.28 0.96 3.85 0.16 0 -1.21 0 -2.12 0 0.81 -0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 734.461 > <PUBCHEM_SHAPE_VOLUME> 199.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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MOL
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SMILES
InChI
Structure for EE001064 (PCB-115)
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3D Structure for EE001064 (PCB-115)
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91720 -OEChem-10171906503D 22 23 0 0 0 0 0 0 0999 V2000 -0.4791 2.5382 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0854 -2.9022 0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6254 2.2617 0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9231 -0.6512 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5210 0.2888 -0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4184 -0.1790 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0240 -0.0654 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2272 0.9636 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0185 -1.4437 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7191 -0.0097 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7198 -0.0111 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6169 0.8432 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4082 -1.5639 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2075 -0.4205 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1099 0.0997 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1105 0.0981 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8055 0.1534 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1924 -0.0505 -2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1933 -0.0530 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8684 -2.5500 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6383 0.1420 -2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6393 0.1392 2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 12 1 0 0 0 0 4 14 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 16 2 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91720 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 -0.15 14 0.18 15 -0.15 16 -0.15 17 0.18 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 8 0.18 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 6 8 9 12 13 14 rings 6 7 10 11 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 0001664800000001 > <PUBCHEM_MMFF94_ENERGY> 49.3755 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18338517434944109229 11132069 177 18409732820370899029 12236239 1 17676486159558759506 12390115 104 18200607890843555017 12403259 415 17988917881722859984 12403814 3 17385723569721903517 12500047 106 18341890801432726654 13140716 1 18194406825988842603 13538477 17 17968659448616264970 13581323 91 18408880741856232490 13862211 1 18338514248706155423 14115302 16 17895760715350771678 14614273 12 18188486870379432629 14993402 34 18261109703208438287 15042514 8 18265057023315608715 15196674 1 18338516331031726663 15219456 202 17846501400557192086 16752209 62 18408880750435669547 16945 1 18410856586095525475 18186145 218 17846785074335612179 200 152 16081082697117123465 20028762 73 17913495907418592815 20279233 1 17775011210443656566 20344682 1 17847065492956220036 20510252 161 18343304742930976641 20600515 1 18340779211977457308 20645476 183 17821728381228747107 20645477 70 14779810647342911490 21029758 27 18187931724434445677 21267235 1 18335428988280160722 21501502 16 18194680367892003363 2297311 6 18341905090873193252 2334 1 17834113431223820171 23366157 5 17825954719337503811 23402539 116 18342450460966173094 23557571 272 18272093798885265052 23559900 14 18272375218523065486 2748010 2 17977662340741299595 350125 39 17617947928520732713 43471831 8 18335699391037417475 465052 167 17896616161863668667 474 4 17024601212104395604 5104073 3 18338234856091849266 59755656 215 18410576141310144767 69090 78 17489303122577259199 7364860 26 17983296216161930977 77492 1 17676204684550400326 > <PUBCHEM_SHAPE_MULTIPOLES> 359.2 8.69 2.28 0.96 3.85 0.16 0 -1.21 0 -2.12 0 0.81 -0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 734.461 > <PUBCHEM_SHAPE_VOLUME> 199.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$