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Showing structure for #
31296 -OEChem-10201915563D 5 4 0 0 0 0 0 0 0999 V2000 1.6144 -0.8683 0.1410 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.6144 -0.8685 0.1409 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 1.7002 0.1534 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 0.0366 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 0.0407 -1.5278 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> 31296 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.23 2 -0.23 3 -0.29 4 0.75 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 hydrophobe 1 2 hydrophobe 3 1 2 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> 00007A4000000001 > <PUBCHEM_MMFF94_ENERGY> 0.0954 > <PUBCHEM_FEATURE_SELFOVERLAP> 16.542 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9871749095952237383 16714656 1 18123761854498376854 20096714 4 17479184510234603141 21015797 1 9511459987643522764 5943 1 14504805600333942149 > <PUBCHEM_SHAPE_MULTIPOLES> 96.07 2.13 1.77 0.74 0 0.92 -0.01 -1.18 -0.17 0 -0.16 0 -0.03 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 130.495 > <PUBCHEM_SHAPE_VOLUME> 76.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for EE000892 (Dibromochloromethane)
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3D Structure for EE000892 (Dibromochloromethane)
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31296 -OEChem-10201915563D 5 4 0 0 0 0 0 0 0999 V2000 1.6144 -0.8683 0.1410 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.6144 -0.8685 0.1409 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 1.7002 0.1534 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 0.0366 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 0.0407 -1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 4 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 31296 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.23 2 -0.23 3 -0.29 4 0.75 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 hydrophobe 1 2 hydrophobe 3 1 2 4 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 4 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00007A4000000001 > <PUBCHEM_MMFF94_ENERGY> 0.0954 > <PUBCHEM_FEATURE_SELFOVERLAP> 16.542 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9871749095952237383 16714656 1 18123761854498376854 20096714 4 17479184510234603141 21015797 1 9511459987643522764 5943 1 14504805600333942149 > <PUBCHEM_SHAPE_MULTIPOLES> 96.07 2.13 1.77 0.74 0 0.92 -0.01 -1.18 -0.17 0 -0.16 0 -0.03 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 130.495 > <PUBCHEM_SHAPE_VOLUME> 76.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$