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.
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Database of hazardous chemicals.
Showing structure for CHEM004095: Trichlorophenylsilane
7372 -OEChem-10091907263D 15 15 0 0 0 0 0 0 0999 V2000 2.3665 0.9601 1.6695 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.8830 -0.0186 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3710 0.9917 -1.6488 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7591 -0.0058 0.0001 Si 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 -0.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 1.1985 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8002 -1.2174 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 1.1965 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1951 -1.2195 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8944 -0.0126 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2885 2.1563 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2979 -2.1803 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7434 2.1361 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7373 -2.1606 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9804 -0.0141 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 4 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7372 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.37 10 -0.15 11 0.15 12 0.15 13 0.15 14 0.15 15 0.15 2 -0.37 3 -0.37 4 1.33 5 -0.22 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 00001CCC00000001 > <PUBCHEM_MMFF94_ENERGY> 20.5412 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18339917242189725913 12326174 3 16773797004770255850 12716758 59 18338793425400024579 12897270 3 18263940988689331428 12932741 1 17703796950129233196 12932764 1 18060143166906900423 14128692 85 18265625290480097454 14325111 11 18410575046208917773 15775835 57 18343587334641076714 16945 1 18338797952269161125 170605 34 17241059819743182700 20082192 1 17821720637518178948 20511035 2 18340764858233410838 20645464 45 17846492677246524816 20653085 51 17458626662336588533 20711985 327 17241028947702797272 20711985 344 16698674934339556520 207724 885 17898015633442511018 21040471 1 18410855425953156673 23211744 41 17343488201304443224 23552423 10 18187649084978363266 2748010 2 18411134714865399311 3248919 1 18113332041884740107 369184 2 18060410318278338307 5084963 1 18263083227679977728 7364860 26 18410859867376576340 8030462 33 18412828001215812111 > <PUBCHEM_SHAPE_MULTIPOLES> 229.62 4.61 1.74 1.22 1.14 0.49 0.02 0.1 0 -0.42 -0.01 -1.28 -0.53 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 430.017 > <PUBCHEM_SHAPE_VOLUME> 144.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM004095: Trichlorophenylsilane