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 CHEM046175: (1Z)-1,3,3,3-tetrachloroprop-1-ene
87072320 -OEChem-10111915013D 9 8 0 0 0 0 0 0 0999 V2000 0.5500 0.9871 1.4781 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4461 -0.6012 -0.0355 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5091 1.0438 -1.4327 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3753 0.5980 0.0033 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7649 -0.0040 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2825 -1.0851 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6122 -0.9386 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0838 -2.1109 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3137 -1.7615 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 5 1 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 87072320 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.29 2 -0.29 3 -0.29 4 -0.14 5 1.01 6 -0.29 7 -0.01 8 0.15 9 0.15 > <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> 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> 05309E4000000001 > <PUBCHEM_MMFF94_ENERGY> 9.0953 > <PUBCHEM_FEATURE_SELFOVERLAP> 0 > <PUBCHEM_SHAPE_FINGERPRINT> 16714656 1 18041276556649296486 20096714 4 17750525142206132759 207724 885 17894634720922843983 21040471 1 18410855486240954375 24536 1 17897998286016932927 29004967 10 17458351827184073426 5084963 1 18335138726190726523 5943 1 15376786448279757536 > <PUBCHEM_SHAPE_MULTIPOLES> 151.54 2.89 1.33 1.27 0.35 0 -0.05 -0.34 0.02 0.08 0.02 -0.32 0.64 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 247.654 > <PUBCHEM_SHAPE_VOLUME> 104.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM046175: (1Z)-1,3,3,3-tetrachloroprop-1-ene