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Showing structure for #
63073 -OEChem-10171906513D 22 23 0 0 0 0 0 0 0999 V2000 -1.2539 2.4598 0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 -2.9734 -0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1948 0.1863 2.7445 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1954 0.1875 -2.7442 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4258 2.0585 0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8260 0.3533 0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3218 -0.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1174 -0.2587 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -0.0380 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0155 -0.0387 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9519 0.8649 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6879 -1.5366 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4031 0.1046 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 0.1051 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3384 0.7124 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0745 -1.6890 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0967 0.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8997 -0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4726 -0.0938 -2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4727 -0.0949 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5289 -2.6766 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9781 -0.7025 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 13 2 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 63073 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 -0.15 11 0.18 12 0.18 13 0.18 14 0.18 15 0.18 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 6 -0.18 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 7 9 10 13 14 17 rings 6 8 11 12 15 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 0000F66100000001 > <PUBCHEM_MMFF94_ENERGY> 51.4474 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18411142398694156989 11471102 20 15985104120042971464 11582403 64 16623431015185204600 11640471 11 17531541965374685996 11725454 13 17128697337407397721 12236239 1 17676486163690222483 12403259 415 17775281694356197481 12500047 106 18343016709623639694 12788726 201 17607542507074168251 13140716 1 18122349240730805315 13538477 17 18113894987448151258 13583140 156 17914584273388756178 15219456 202 17417807374327064866 15375358 24 17846774113600256152 16752209 62 18408602599943266935 16945 1 18338517547008657319 18186145 218 17846226527034931523 19049666 15 17703237204295241714 19422 9 17603588564238534339 200 152 16515396400111903259 20279233 1 17703795829116408390 20510252 161 18343024389199069665 20600515 1 18412265064242816348 20645476 183 17676489492480255283 20645477 70 16343708694495484532 21639500 275 15482663619754916546 22112679 90 18040433325651553132 2255824 54 16443347589793857202 23175994 123 16988294139399965520 23402539 116 18341607118309913845 23419403 2 16975837918530173133 23526113 38 17274548603131074886 23557571 272 18202004360398643153 23559900 14 18272655606598698174 23598291 2 17530971327335008686 350125 39 17690005535775819977 474 4 16589160505306273404 495365 180 17559946641366257079 6049 1 17632026315783411969 633830 44 17846494790861395441 7364860 26 17910953548281066423 7615 1 17676478488636366741 77492 1 17676203593518002307 81228 2 18271257066162361313 8272917 22 16443343126826990539 88987 49 18411134779105318374 90316 7 18115571687115570753 > <PUBCHEM_SHAPE_MULTIPOLES> 381.65 8.09 2.14 1.83 0.38 0.65 0 -2.36 0 -2.79 0 3.35 -0.19 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 773.841 > <PUBCHEM_SHAPE_VOLUME> 215.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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MOL
SDF
3D-SDF
PDB
SMILES
InChI
Structure for EE001108 (PCB-164)
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3D Structure for EE001108 (PCB-164)
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63073 -OEChem-10171906513D 22 23 0 0 0 0 0 0 0999 V2000 -1.2539 2.4598 0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 -2.9734 -0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1948 0.1863 2.7445 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1954 0.1875 -2.7442 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4258 2.0585 0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8260 0.3533 0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3218 -0.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1174 -0.2587 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -0.0380 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0155 -0.0387 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9519 0.8649 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6879 -1.5366 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4031 0.1046 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 0.1051 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3384 0.7124 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0745 -1.6890 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0967 0.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8997 -0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4726 -0.0938 -2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4727 -0.0949 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5289 -2.6766 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9781 -0.7025 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 13 2 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 63073 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 -0.15 11 0.18 12 0.18 13 0.18 14 0.18 15 0.18 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 6 -0.18 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 7 9 10 13 14 17 rings 6 8 11 12 15 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 0000F66100000001 > <PUBCHEM_MMFF94_ENERGY> 51.4474 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18411142398694156989 11471102 20 15985104120042971464 11582403 64 16623431015185204600 11640471 11 17531541965374685996 11725454 13 17128697337407397721 12236239 1 17676486163690222483 12403259 415 17775281694356197481 12500047 106 18343016709623639694 12788726 201 17607542507074168251 13140716 1 18122349240730805315 13538477 17 18113894987448151258 13583140 156 17914584273388756178 15219456 202 17417807374327064866 15375358 24 17846774113600256152 16752209 62 18408602599943266935 16945 1 18338517547008657319 18186145 218 17846226527034931523 19049666 15 17703237204295241714 19422 9 17603588564238534339 200 152 16515396400111903259 20279233 1 17703795829116408390 20510252 161 18343024389199069665 20600515 1 18412265064242816348 20645476 183 17676489492480255283 20645477 70 16343708694495484532 21639500 275 15482663619754916546 22112679 90 18040433325651553132 2255824 54 16443347589793857202 23175994 123 16988294139399965520 23402539 116 18341607118309913845 23419403 2 16975837918530173133 23526113 38 17274548603131074886 23557571 272 18202004360398643153 23559900 14 18272655606598698174 23598291 2 17530971327335008686 350125 39 17690005535775819977 474 4 16589160505306273404 495365 180 17559946641366257079 6049 1 17632026315783411969 633830 44 17846494790861395441 7364860 26 17910953548281066423 7615 1 17676478488636366741 77492 1 17676203593518002307 81228 2 18271257066162361313 8272917 22 16443343126826990539 88987 49 18411134779105318374 90316 7 18115571687115570753 > <PUBCHEM_SHAPE_MULTIPOLES> 381.65 8.09 2.14 1.83 0.38 0.65 0 -2.36 0 -2.79 0 3.35 -0.19 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 773.841 > <PUBCHEM_SHAPE_VOLUME> 215.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$