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 CHEM004231: 1,2-Dichloro-1,1,2,3,3-pentafluoropropane
61110 -OEChem-10091907333D 11 10 0 1 0 0 0 0 0999 V2000 -0.2319 -2.1289 0.4353 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7445 0.2989 1.6744 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4959 -0.4665 -1.4869 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 1.4190 -0.5557 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0733 -0.5526 -0.7218 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5128 -0.2497 0.3131 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 1.5875 -0.0327 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2111 -0.4387 -0.1499 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1785 0.1763 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3157 0.3547 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 0.4682 1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 61110 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 13 15 9 11 3 4 10 8 12 5 6 7 14 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.29 10 0.68 2 -0.29 3 -0.34 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 0.63 9 0.97 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 0000EEB600000001 > <PUBCHEM_MMFF94_ENERGY> 4.3033 > <PUBCHEM_FEATURE_SELFOVERLAP> 0 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 11450056282105458738 137420 1 14496038902147054891 16945 1 18338814350196016294 20711978 78 15140946400926745410 21040471 1 18411703200794197370 21922407 69 17680131160795460312 23552333 60 17100849113073672594 24536 1 18195799889471477662 5084963 1 18272942595791105785 > <PUBCHEM_SHAPE_MULTIPOLES> 173.17 2.45 1.59 1.2 0.12 0.52 0.09 -0.4 0.51 0.31 0.07 -0.48 0.02 0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 324.401 > <PUBCHEM_SHAPE_VOLUME> 110.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM004231: 1,2-Dichloro-1,1,2,3,3-pentafluoropropane