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 CHEM004267: 3-Chloro-2-methyl-1-propene
11241 -OEChem-10091907353D 12 11 0 0 0 0 0 0 0999 V2000 2.0986 0.0590 0.4090 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5599 -0.0507 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7617 -0.5281 -0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7889 1.4337 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5114 -0.9138 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9216 -0.1580 -1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8280 -1.6204 -0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5964 1.8697 -1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8210 1.6818 0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1336 1.9176 0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3514 -1.9862 0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4719 -0.5683 0.6809 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 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11241 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.29 11 0.15 12 0.15 2 -0.28 3 0.43 4 0.14 5 -0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <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> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00002BE900000001 > <PUBCHEM_MMFF94_ENERGY> 2.076 > <PUBCHEM_FEATURE_SELFOVERLAP> 0 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 10231492786511381811 16714656 1 18200038476826670260 20096714 4 17909266875610168076 21015797 1 9943221707123333071 21040471 1 17975985262611005589 24536 1 18336542725092679382 29004967 10 18264777729807082043 5943 1 17478945774466834273 > <PUBCHEM_SHAPE_MULTIPOLES> 104.77 2.31 1.25 0.75 1.13 0.4 -0.02 -0.25 0.43 -0.53 0 0.1 -0.06 0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 174.581 > <PUBCHEM_SHAPE_VOLUME> 72.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM004267: 3-Chloro-2-methyl-1-propene