Toggle navigation
T3DB
Browse
Browse Toxins
Browse By Category
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Sequence Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
About
About T3DB
Other Databases
Documentation
Data Sources
Statistics
API Information
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 T3D0173: trans-1,2-Dichloroethene
638186 -OEChem-10171908453D 6 5 0 0 0 0 0 0 0999 V2000 2.1437 0.1015 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1439 -0.1011 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5135 -0.4232 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5132 0.4227 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4242 -1.5014 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4237 1.5009 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 638186 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.14 2 -0.14 3 -0.01 4 -0.01 5 0.15 6 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 4 > <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> 0009BCEA00000001 > <PUBCHEM_MMFF94_ENERGY> 1.1508 > <PUBCHEM_FEATURE_SELFOVERLAP> 0 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9223230745521387105 16714656 1 18130788970755624199 20096714 4 18341331171262080880 21015797 1 9222071860059963418 5460574 1 9223234048145489921 > <PUBCHEM_SHAPE_MULTIPOLES> 86.06 3.16 0.73 0.64 0 0 0 0 0 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 132.05 > <PUBCHEM_SHAPE_VOLUME> 62.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D0173: trans-1,2-Dichloroethene