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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM004069: Aniline, 2,4,6-trimethyl-
6913 -OEChem-10091907243D 23 23 0 0 0 0 0 0 0999 V2000 2.5333 -0.0002 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4219 1.2079 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4216 -1.2080 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1192 -0.0001 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6706 0.0002 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9730 1.2080 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9733 -1.2079 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1418 2.5175 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1411 -2.5178 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1621 0.0003 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5215 2.1471 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5220 -2.1468 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7671 2.6131 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7655 2.6136 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4464 3.3641 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7655 -2.6141 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7656 -2.6135 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4455 -3.3642 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5577 -0.8795 0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5576 0.8811 0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5374 -0.0005 -1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0491 -0.8693 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0492 0.8687 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 7 2 0 0 0 0 3 9 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6913 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.9 10 0.14 11 0.15 12 0.15 2 -0.14 22 0.4 23 0.4 3 -0.14 4 0.1 5 -0.14 6 -0.15 7 -0.15 8 0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 cation 1 1 donor 6 2 3 4 5 6 7 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> 1 > <PUBCHEM_CONFORMER_ID> 00001B0100000001 > <PUBCHEM_MMFF94_ENERGY> 37.0371 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18338233872676031199 12423570 1 15393761825338416476 13380535 76 17908698776117591916 161256 15 18125444111779182726 16945 1 18410575089174311045 18185500 45 18340205189534503847 193761 8 17762338007356357220 21040471 1 17906171007338171361 23552423 10 17973171625314385590 23559900 14 17837792371609612260 241688 4 17906173953674894977 2748010 2 18120939674548520631 29004967 10 18335708204288599203 5084963 1 18130507551655679873 > <PUBCHEM_SHAPE_MULTIPOLES> 200.81 3.04 2.51 0.61 1.78 0 0 0 0 -1.42 0 0.02 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 413.741 > <PUBCHEM_SHAPE_VOLUME> 118.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004069: Aniline, 2,4,6-trimethyl-