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 T3D1911: 3,3-Dichloropropene
11244 -OEChem-10171907053D 9 8 0 0 0 0 0 0 0999 V2000 1.3176 -1.4572 0.0543 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3180 1.4570 0.0544 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3810 0.0000 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 0.0000 0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1107 0.0002 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2226 0.0000 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8608 -0.0002 1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0121 0.0002 0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2198 0.0004 -1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11244 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.29 2 -0.29 3 0.72 4 -0.29 5 -0.3 7 0.15 8 0.15 9 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 1 5 hydrophobe > <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> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00002BEC00000001 > <PUBCHEM_MMFF94_ENERGY> 0.6823 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9510587001191610158 20096714 4 18270122460061416712 21040471 1 18050288364525466564 23552449 11 18261660494009360859 29004967 10 18265053543990561754 5943 1 13894105605191528020 > <PUBCHEM_SHAPE_MULTIPOLES> 106.64 2.41 1.53 0.69 1.17 0 0.01 0 -0.05 -1.16 0.05 0.01 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 170.23 > <PUBCHEM_SHAPE_VOLUME> 76.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D1911: 3,3-Dichloropropene