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Showing structure for #
1483 -OEChem-09042102163D 13 13 0 0 0 0 0 0 0999 V2000 1.3385 -2.8717 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.3380 2.8718 -0.0003 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.5540 -0.0002 -0.0005 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4913 0.0001 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4285 -1.2080 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4284 1.2080 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9664 -1.2080 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9664 1.2079 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6639 -0.0001 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5122 -2.1491 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5123 2.1490 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7995 0.9228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 1483 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.11 10 0.11 11 0.15 12 0.15 13 0.45 2 -0.11 3 -0.11 4 -0.53 5 0.08 6 0.11 7 0.11 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 donor 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 2 > <PUBCHEM_CONFORMER_ID> 000005CB00000001 > <PUBCHEM_MMFF94_ENERGY> 19.8425 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18338233872697136719 13380535 76 17980475990263613868 13380536 305 18338805627106914717 161256 15 18196655086132375118 16945 1 18410855464665767685 193761 8 17762056541001275140 20645477 70 18409440423957064551 20871998 184 17408229279540707559 20871998 22 17981891843544874567 21040471 1 17906172106865623393 2334 1 17978228592923015939 23552423 10 18412542150031456063 23559900 14 17766295537049625508 241688 4 17906172854179091457 2748010 2 18048322429092074175 81228 2 17401484849477241475 > <PUBCHEM_SHAPE_MULTIPOLES> 217.75 3.63 3.21 0.65 3.57 0 0 0 0 -2.74 0 0.03 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 411.123 > <PUBCHEM_SHAPE_VOLUME> 141.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for EE001297 (2,4,6-Tribromophenol)
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3D Structure for EE001297 (2,4,6-Tribromophenol)
×
1483 -OEChem-09042102163D 13 13 0 0 0 0 0 0 0999 V2000 1.3385 -2.8717 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.3380 2.8718 -0.0003 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.5540 -0.0002 -0.0005 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4913 0.0001 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4285 -1.2080 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4284 1.2080 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9664 -1.2080 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9664 1.2079 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6639 -0.0001 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5122 -2.1491 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5123 2.1490 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7995 0.9228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 1483 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.11 10 0.11 11 0.15 12 0.15 13 0.45 2 -0.11 3 -0.11 4 -0.53 5 0.08 6 0.11 7 0.11 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 donor 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 2 > <PUBCHEM_CONFORMER_ID> 000005CB00000001 > <PUBCHEM_MMFF94_ENERGY> 19.8425 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18338233872697136719 13380535 76 17980475990263613868 13380536 305 18338805627106914717 161256 15 18196655086132375118 16945 1 18410855464665767685 193761 8 17762056541001275140 20645477 70 18409440423957064551 20871998 184 17408229279540707559 20871998 22 17981891843544874567 21040471 1 17906172106865623393 2334 1 17978228592923015939 23552423 10 18412542150031456063 23559900 14 17766295537049625508 241688 4 17906172854179091457 2748010 2 18048322429092074175 81228 2 17401484849477241475 > <PUBCHEM_SHAPE_MULTIPOLES> 217.75 3.63 3.21 0.65 3.57 0 0 0 0 -2.74 0 0.03 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 411.123 > <PUBCHEM_SHAPE_VOLUME> 141.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$