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 CHEM046165: (1E)-1,3,3-trichloroprop-1-ene
6438055 -OEChem-10111915003D 9 8 0 0 0 0 0 0 0999 V2000 1.9080 1.4574 0.1454 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9084 -1.4571 0.1455 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0271 0.0000 0.2547 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0198 -0.0001 -0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3411 0.0000 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4679 -0.0002 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9774 -0.0001 -1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4013 0.0002 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5037 -0.0004 -1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6438055 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.29 2 -0.29 3 -0.14 4 0.72 5 -0.29 6 -0.01 8 0.15 9 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 6 > <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> 00623CA700000001 > <PUBCHEM_MMFF94_ENERGY> 1.1363 > <PUBCHEM_FEATURE_SELFOVERLAP> 0 > <PUBCHEM_SHAPE_FINGERPRINT> 12932741 1 17821722819556796055 14390081 3 18130226072563746257 20096714 4 18271243949205605980 21040471 1 18122343746850311956 23552333 60 18131074826651730968 23552449 11 18334847286641982482 29004967 10 18334575715722576354 5460574 1 8935006962339673085 > <PUBCHEM_SHAPE_MULTIPOLES> 129.09 4.02 1.37 0.72 2.85 0 0.01 0 -0.35 -1.41 -0.11 0.05 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 207.107 > <PUBCHEM_SHAPE_VOLUME> 91.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM046165: (1E)-1,3,3-trichloroprop-1-ene