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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM004171: Triethylamine
8471 -OEChem-09042104433D 22 21 0 0 0 0 0 0 0999 V2000 -0.0049 0.0021 0.1801 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3475 -0.3293 -0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3812 1.3390 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 -0.9923 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3751 0.6596 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7748 1.7005 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6098 -2.3797 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3966 -0.3702 -1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6649 -1.3056 0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3363 1.4338 -1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2857 2.0961 0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0423 -1.0078 -1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9588 -0.7849 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 0.8226 1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3265 1.6252 -0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3834 0.2665 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9054 1.4827 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5616 1.1954 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9399 2.7759 0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3866 -2.3750 1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2337 -2.8226 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4616 -3.0525 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 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 2 9 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8471 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 3 4 1 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.81 2 0.27 3 0.27 4 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 1 1 cation > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <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> 0000211700000002 > <PUBCHEM_MMFF94_ENERGY> 3.5896 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 16714656 1 17401489741292082126 18185500 45 18123472678766857655 20096714 4 18341334499729976917 21040471 1 18194404630548481972 23552449 1 17258208567393688954 23552449 11 18190451680272579675 29004967 10 18119254960763082699 5943 1 14861441392328055467 > <PUBCHEM_SHAPE_MULTIPOLES> 139.08 2.39 2.36 0.67 1.34 1.02 -0.01 -1.02 0.19 -1.34 0.19 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 241.416 > <PUBCHEM_SHAPE_VOLUME> 94.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004171: Triethylamine