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Showing structure for CHEM004141: Bis(2-chloro-1-methylethyl)ether
7944 -OEChem-10091907293D 21 20 0 1 0 0 0 0 0999 V2000 2.8273 -1.1118 -0.6502 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8280 1.1110 -0.6504 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 -0.0014 -0.3702 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0074 0.6065 0.4320 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0061 -0.6055 0.4314 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3297 0.5703 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3298 -0.5706 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5907 2.0413 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -2.0398 0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1416 0.0713 1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1406 -0.0702 1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1314 1.0515 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2396 1.0606 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1304 -1.0509 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 -1.0625 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3638 2.5674 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4038 2.5935 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3377 2.0764 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3615 -2.5652 1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4031 -2.5935 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3399 -2.0743 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7944 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 38 54 59 47 20 55 65 11 36 45 51 60 43 41 28 53 62 12 31 37 27 40 30 66 9 25 63 22 61 33 19 23 64 49 2 17 26 58 34 29 50 24 56 52 46 10 39 42 13 7 44 15 6 4 48 8 14 57 18 16 21 35 32 5 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.29 2 -0.29 3 -0.56 4 0.28 5 0.28 6 0.29 7 0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 1 3 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 00001F0800000001 > <PUBCHEM_MMFF94_ENERGY> 12.9829 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 12716758 59 18334858337445038034 14648413 74 18194681694525357392 19973954 147 18194960966463328921 20201158 50 18341335513627199558 20653085 51 17096106730565683692 20711985 344 17626986038950301052 21040471 1 18187632652644134699 22082395 3 18410017593845283888 23552423 10 18187650270616001918 29004967 10 18200323259054805904 5084963 1 18340768251468259273 > <PUBCHEM_SHAPE_MULTIPOLES> 183.09 4.1 2.01 0.92 0 0 -0.02 0 1.55 0 -0.54 0 0 0.6 > <PUBCHEM_SHAPE_SELFOVERLAP> 314.329 > <PUBCHEM_SHAPE_VOLUME> 125.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004141: Bis(2-chloro-1-methylethyl)ether