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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
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Showing structure for CHEM046159: (1E)-1,2-dichloroprop-1-ene
5366870 -OEChem-10111915003D 9 8 0 0 0 0 0 0 0999 V2000 1.9774 0.7693 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2744 0.0940 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 -1.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4379 -0.0378 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6740 0.7050 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.8787 -0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0715 -1.8787 0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4451 -2.0197 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6707 1.7880 0.0001 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 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 5 9 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5366870 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.14 2 -0.14 3 0.14 5 -0.01 9 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 5 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0051E45600000001 > <PUBCHEM_MMFF94_ENERGY> 3.0063 > <PUBCHEM_FEATURE_SELFOVERLAP> 0 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9221499014660316547 16714656 1 18264773327507717100 20096714 4 18411699915350100048 21015797 1 8862358934567721096 21040471 1 18338799030216340096 23552449 11 17970617498447094947 24536 1 18194949747918879633 29004967 10 18260275131133827881 5460574 1 9295296036040716545 5943 1 13366661308887703246 > <PUBCHEM_SHAPE_MULTIPOLES> 106.64 2.72 1.31 0.63 0.8 0.56 0 -0.71 0 -0.39 0 0 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 172.653 > <PUBCHEM_SHAPE_VOLUME> 74 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM046159: (1E)-1,2-dichloroprop-1-ene