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Showing structure for #
5558 -OEChem-03112019473D 5 4 0 0 0 0 0 0 0999 V2000 -0.0889 1.8607 0.1390 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6560 -0.8533 0.1390 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.5672 -1.0072 0.1390 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0001 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0001 -1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 4 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5558 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.23 2 -0.23 3 -0.23 4 0.69 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 4 1 2 3 4 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 4 > <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> 000015B600000001 > <PUBCHEM_MMFF94_ENERGY> 0.0191 > <PUBCHEM_FEATURE_SELFOVERLAP> 21.227 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9871752394497709182 16714656 1 18122916330030145886 20096714 4 17262167328944699373 23552449 11 18046891947348129379 5943 1 10580867253291457194 > <PUBCHEM_SHAPE_MULTIPOLES> 100.15 2.09 2.09 0.76 0.18 1.27 0.01 -1.27 0.17 -0.18 0.17 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 132.582 > <PUBCHEM_SHAPE_VOLUME> 81.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for EE000894 (Tribromomethane)
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3D Structure for EE000894 (Tribromomethane)
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5558 -OEChem-03112019473D 5 4 0 0 0 0 0 0 0999 V2000 -0.0889 1.8607 0.1390 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6560 -0.8533 0.1390 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.5672 -1.0072 0.1390 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0001 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0001 -1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 4 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5558 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.23 2 -0.23 3 -0.23 4 0.69 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 4 1 2 3 4 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 4 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 000015B600000001 > <PUBCHEM_MMFF94_ENERGY> 0.0191 > <PUBCHEM_FEATURE_SELFOVERLAP> 21.227 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9871752394497709182 16714656 1 18122916330030145886 20096714 4 17262167328944699373 23552449 11 18046891947348129379 5943 1 10580867253291457194 > <PUBCHEM_SHAPE_MULTIPOLES> 100.15 2.09 2.09 0.76 0.18 1.27 0.01 -1.27 0.17 -0.18 0.17 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 132.582 > <PUBCHEM_SHAPE_VOLUME> 81.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$