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Showing structure for #
40474 -OEChem-10171906533D 22 23 0 0 0 0 0 0 0999 V2000 0.5310 -2.7179 -0.1073 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5322 2.7182 -0.1080 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7080 0.0009 2.5965 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7267 2.6649 -0.0754 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7256 -2.6659 -0.0754 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9036 -0.0002 2.3989 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -0.0005 -2.9566 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6956 0.0003 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7561 0.0006 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3978 -1.2080 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3988 1.2080 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5105 0.0005 1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3949 0.0005 -1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7936 1.2075 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7926 -1.2084 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9038 0.0002 0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7881 0.0001 -1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4904 -0.0006 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5426 -0.0001 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8113 0.0005 -2.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5787 -0.0010 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6293 -0.0005 -0.3095 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 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 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 15 1 0 0 0 0 11 14 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 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 40474 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 0.18 11 0.18 12 0.18 13 -0.15 14 0.18 15 0.18 16 0.18 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 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> 00009E1A00000001 > <PUBCHEM_MMFF94_ENERGY> 53.7863 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 17561081384753141391 11582403 64 16958107120473638757 11640471 11 17559698224737071329 11725454 13 17316724902435805277 12236239 1 17703792513385655965 12553582 1 18268718199609778774 12596599 1 17846499197028330478 13009979 54 17561362846781913166 13134695 92 18335696088523395958 13140716 1 18266741471318736224 13464514 151 17461983385283874965 13538477 17 16988847146424877699 13583140 156 18201452414810720553 13965767 371 16264934020619738370 14787075 74 16626837512814361344 15219456 202 17967816067315427245 15309172 13 18336835298138321216 15842332 3 17703790322962943191 16945 1 18410852165935718564 17357779 13 18262234392282598420 1813 80 17914070702674739750 18186145 218 18341899610172994814 18219364 16 18190741036372223804 19049666 15 17676481696850498665 19422 9 17775846808962846263 200 152 18200018556589211303 204376 136 18193278722584610572 20510252 161 16443354190926683917 20645477 70 18335128783014512398 20691752 17 17917135204146329408 21041028 32 18196949781087059808 21065201 7 16298104263542379826 21639500 275 18339636840886410260 21756936 100 17700717291454422848 22112679 90 17418373571381321905 22182313 1 17821728342547102732 22943178 12 17676488341133205007 23175994 123 18187653431627341062 23419403 2 17968106295403747715 23526113 38 17967242096581614377 23557571 272 17022623074230818293 23559900 14 16660917773898433282 23598288 3 17275114937819451231 23598291 2 17917994962230903405 23728640 28 15382463583212848843 238 59 18118094043987668423 2748010 2 18113336414309075804 3286 77 18116173141592751683 350125 39 17472707295952260656 4340502 62 18197804243846379971 474 4 18128538356743848624 57527295 17 17752467781826725431 6049 1 17676496024871869797 633830 44 18058187174676823940 7615 1 17703782617791691881 77492 1 17703791418205918821 81228 2 17544183888310055016 > <PUBCHEM_SHAPE_MULTIPOLES> 404.1 7.14 2.54 2.12 0.4 0 0.1 0 -0.61 -4 -0.18 3.91 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 814.443 > <PUBCHEM_SHAPE_VOLUME> 231.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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MOL
SDF
3D-SDF
PDB
SMILES
InChI
Structure for EE001120 (PCB-178)
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3D Structure for EE001120 (PCB-178)
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40474 -OEChem-10171906533D 22 23 0 0 0 0 0 0 0999 V2000 0.5310 -2.7179 -0.1073 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5322 2.7182 -0.1080 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7080 0.0009 2.5965 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7267 2.6649 -0.0754 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7256 -2.6659 -0.0754 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9036 -0.0002 2.3989 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -0.0005 -2.9566 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6956 0.0003 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7561 0.0006 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3978 -1.2080 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3988 1.2080 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5105 0.0005 1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3949 0.0005 -1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7936 1.2075 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7926 -1.2084 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9038 0.0002 0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7881 0.0001 -1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4904 -0.0006 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5426 -0.0001 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8113 0.0005 -2.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5787 -0.0010 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6293 -0.0005 -0.3095 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 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 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 15 1 0 0 0 0 11 14 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 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 40474 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 0.18 11 0.18 12 0.18 13 -0.15 14 0.18 15 0.18 16 0.18 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 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> 00009E1A00000001 > <PUBCHEM_MMFF94_ENERGY> 53.7863 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 17561081384753141391 11582403 64 16958107120473638757 11640471 11 17559698224737071329 11725454 13 17316724902435805277 12236239 1 17703792513385655965 12553582 1 18268718199609778774 12596599 1 17846499197028330478 13009979 54 17561362846781913166 13134695 92 18335696088523395958 13140716 1 18266741471318736224 13464514 151 17461983385283874965 13538477 17 16988847146424877699 13583140 156 18201452414810720553 13965767 371 16264934020619738370 14787075 74 16626837512814361344 15219456 202 17967816067315427245 15309172 13 18336835298138321216 15842332 3 17703790322962943191 16945 1 18410852165935718564 17357779 13 18262234392282598420 1813 80 17914070702674739750 18186145 218 18341899610172994814 18219364 16 18190741036372223804 19049666 15 17676481696850498665 19422 9 17775846808962846263 200 152 18200018556589211303 204376 136 18193278722584610572 20510252 161 16443354190926683917 20645477 70 18335128783014512398 20691752 17 17917135204146329408 21041028 32 18196949781087059808 21065201 7 16298104263542379826 21639500 275 18339636840886410260 21756936 100 17700717291454422848 22112679 90 17418373571381321905 22182313 1 17821728342547102732 22943178 12 17676488341133205007 23175994 123 18187653431627341062 23419403 2 17968106295403747715 23526113 38 17967242096581614377 23557571 272 17022623074230818293 23559900 14 16660917773898433282 23598288 3 17275114937819451231 23598291 2 17917994962230903405 23728640 28 15382463583212848843 238 59 18118094043987668423 2748010 2 18113336414309075804 3286 77 18116173141592751683 350125 39 17472707295952260656 4340502 62 18197804243846379971 474 4 18128538356743848624 57527295 17 17752467781826725431 6049 1 17676496024871869797 633830 44 18058187174676823940 7615 1 17703782617791691881 77492 1 17703791418205918821 81228 2 17544183888310055016 > <PUBCHEM_SHAPE_MULTIPOLES> 404.1 7.14 2.54 2.12 0.4 0 0.1 0 -0.61 -4 -0.18 3.91 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 814.443 > <PUBCHEM_SHAPE_VOLUME> 231.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$