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Showing structure for #
300 -OEChem-09042103383D 8 7 0 0 0 0 0 0 0999 V2000 2.1127 -0.0728 -0.0122 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7416 0.5710 -0.0128 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4416 -1.2930 0.0044 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6183 0.8683 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5478 -0.0735 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5929 1.5017 -0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6036 1.4721 0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4959 -0.0559 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 300 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.29 2 -0.65 3 -0.57 4 0.35 5 0.66 8 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 1 3 acceptor 3 2 3 5 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 5 > <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> 0000012C00000001 > <PUBCHEM_MMFF94_ENERGY> 3.1072 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.281 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9222964663834091840 16714656 1 18334861584672461364 20096714 4 18408604768505885112 21015797 1 9004474106671343857 21040471 1 18410575054693370304 5460574 1 9223231845027850564 5943 1 13073928114771608811 > <PUBCHEM_SHAPE_MULTIPOLES> 93.03 2.29 1.07 0.59 0.72 0.18 0 -0.14 0.02 -0.13 0 0.07 -0.01 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 158.321 > <PUBCHEM_SHAPE_VOLUME> 63.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for EE000898 (Monochloroacetic acid)
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3D Structure for EE000898 (Monochloroacetic acid)
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300 -OEChem-09042103383D 8 7 0 0 0 0 0 0 0999 V2000 2.1127 -0.0728 -0.0122 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7416 0.5710 -0.0128 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4416 -1.2930 0.0044 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6183 0.8683 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5478 -0.0735 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5929 1.5017 -0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6036 1.4721 0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4959 -0.0559 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 300 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.29 2 -0.65 3 -0.57 4 0.35 5 0.66 8 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 1 3 acceptor 3 2 3 5 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 5 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000012C00000001 > <PUBCHEM_MMFF94_ENERGY> 3.1072 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.281 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9222964663834091840 16714656 1 18334861584672461364 20096714 4 18408604768505885112 21015797 1 9004474106671343857 21040471 1 18410575054693370304 5460574 1 9223231845027850564 5943 1 13073928114771608811 > <PUBCHEM_SHAPE_MULTIPOLES> 93.03 2.29 1.07 0.59 0.72 0.18 0 -0.14 0.02 -0.13 0 0.07 -0.01 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 158.321 > <PUBCHEM_SHAPE_VOLUME> 63.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$