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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for CHEM004225: HCFC-121a
61104 -OEChem-10091907323D 8 7 0 1 0 0 0 0 0999 V2000 -1.1375 1.6954 -0.5784 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6361 0.0662 1.7921 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7312 -1.1439 -0.6057 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0584 0.9628 -0.0333 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2069 -1.4491 -0.0570 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5820 0.0959 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8215 -0.2273 -0.5203 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8392 -0.2722 -1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 6 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 7 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 61104 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.29 2 -0.29 3 -0.29 4 -0.29 5 -0.34 6 0.87 7 0.63 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0000EEB000000001 > <PUBCHEM_MMFF94_ENERGY> 5.2777 > <PUBCHEM_FEATURE_SELFOVERLAP> 0 > <PUBCHEM_SHAPE_FINGERPRINT> 137420 1 9975572096433755729 16714656 1 18124025999403354636 20096714 4 17974003946947523829 21040471 1 18193832635320075972 23552333 60 18272371983647975707 29004967 10 18189903204311589883 5084963 1 18201162169241856332 5943 1 10360765937954664561 > <PUBCHEM_SHAPE_MULTIPOLES> 144.26 2.31 1.59 1.27 0.81 0.37 0.82 -0.1 -0.4 -0.25 -0.39 -0.39 0.04 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 232.271 > <PUBCHEM_SHAPE_VOLUME> 102.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004225: HCFC-121a