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 CHEM004287: Chloroethyl chloroformate
12305 -OEChem-10091907353D 11 10 0 0 0 0 0 0 0999 V2000 2.7387 0.9579 0.5590 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4681 1.3058 -0.1852 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1036 0.2102 -0.2655 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7886 -1.1665 0.4399 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8227 -0.8555 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2145 -0.3860 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4156 -0.0659 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5332 -1.6876 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8118 -1.2019 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9433 -1.1952 -0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2297 -0.0099 -1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12305 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 29 20 13 28 12 25 7 10 9 26 16 6 30 5 2 24 11 21 19 23 8 22 18 27 15 14 4 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.29 2 -0.21 3 -0.43 4 -0.57 5 0.28 6 0.29 7 0.93 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 1 4 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <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> 0000301100000001 > <PUBCHEM_MMFF94_ENERGY> 5.706 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18263081183359967034 12932741 1 18272098175203465966 12932764 1 18343029895115099302 14390081 3 18342173349613184585 21040471 1 18188215273505645119 29004967 10 18060427914822809386 5460574 1 9079116648182699134 > <PUBCHEM_SHAPE_MULTIPOLES> 136.06 4.34 1.31 0.72 0.58 0.14 0.01 1.55 0.18 -0.27 0.11 0.13 0.02 0.51 > <PUBCHEM_SHAPE_SELFOVERLAP> 229.523 > <PUBCHEM_SHAPE_VOLUME> 92.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM004287: Chloroethyl chloroformate