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.
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Toxin, Toxin Target Database.
Showing structure for T3D1909: 1,2-Dichloropropene
11243 -OEChem-10171906193D 9 8 0 0 0 0 0 0 0999 V2000 1.9774 0.7693 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2744 0.0940 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 -1.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4379 -0.0378 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6740 0.7050 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.8787 -0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0715 -1.8787 0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4451 -2.0197 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6707 1.7880 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 3 0 0 0 5 9 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11243 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.14 2 -0.14 3 0.14 5 -0.01 9 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 5 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 1 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00002BEB00000001 > <PUBCHEM_MMFF94_ENERGY> 3.0063 > <PUBCHEM_FEATURE_SELFOVERLAP> 0 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9221499014660316547 16714656 1 18264773327507717100 20096714 4 18411699915350100048 21015797 1 8862358934567721096 21040471 1 18338799030216340096 23552449 11 17970617498447094947 24536 1 18194949747918879633 29004967 10 18260275131133827881 5460574 1 9295296036040716545 5943 1 12558031959055827150 > <PUBCHEM_SHAPE_MULTIPOLES> 106.64 2.72 1.31 0.63 0.8 0.56 0 -0.71 0 -0.39 0 0 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 172.653 > <PUBCHEM_SHAPE_VOLUME> 74 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D1909: 1,2-Dichloropropene