Toggle navigation
ContaminantDB
Browse
Browse Contaminants
Browse By Sources
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ContaminantDB
Other Databases
Documentation
Data Sources
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
Search
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 CHEM046182: (1E)-1,2,3,3,3-pentachloroprop-1-ene
87365628 -OEChem-10111915013D 9 8 0 0 0 0 0 0 0999 V2000 -0.2408 1.4398 -1.4710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3840 0.0823 -0.0117 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3423 1.5434 1.4105 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7530 -2.2862 0.0150 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6242 0.4408 0.0256 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 0.4716 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1923 -0.8067 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5321 -0.8849 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0691 -1.8254 0.0380 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 8 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 87365628 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.29 2 -0.29 3 -0.29 4 -0.14 5 -0.14 6 1.01 8 -0.01 9 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 053517FC00000001 > <PUBCHEM_MMFF94_ENERGY> 15.4874 > <PUBCHEM_FEATURE_SELFOVERLAP> 0 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 18113899411280394309 137420 1 16984356947264412101 14128692 85 17904211673396250078 16714656 1 18334292076082413470 16945 1 18410292553140276684 21040471 1 18410575067646947906 23211744 25 17837443632157197525 24536 1 17408787835620823722 29004967 10 17676781889452882385 5084963 1 18190463744862217602 5943 1 17829086355906607220 68250623 7 16770121500354313021 > <PUBCHEM_SHAPE_MULTIPOLES> 173.99 2.69 2.11 1.18 0.98 0.8 0.05 -0.01 -0.03 -0.49 -0.06 -0.13 -0.8 -0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 285.491 > <PUBCHEM_SHAPE_VOLUME> 120.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM046182: (1E)-1,2,3,3,3-pentachloroprop-1-ene