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 CHEM045318: tert-butyl isocyanate
62412 -OEChem-10101916173D 16 15 0 0 0 0 0 0 0999 V2000 2.4606 0.1866 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3691 -0.8804 0.0065 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7782 0.0381 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7017 0.8964 -1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0531 -0.8048 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7075 0.9081 1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4108 -0.3440 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6387 0.2748 -2.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5956 1.5241 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1610 1.5725 -1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0993 -1.4500 0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0951 -1.4579 -0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9485 -0.1737 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1562 1.5830 1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6011 1.5377 1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6499 0.2948 2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 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 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 62412 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.49 2 -0.55 3 0.25 7 0.79 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 2 acceptor 4 3 4 5 6 hydrophobe > <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> 0000F3CC00000001 > <PUBCHEM_MMFF94_ENERGY> 14.8106 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 137420 1 12800668633172358793 20096714 4 17629493990275675736 23552449 1 17894621531078499292 24536 1 17986663766958627578 29004967 10 17676497176102472635 5084963 1 18334576832793926826 5943 1 17902836042837462405 > <PUBCHEM_SHAPE_MULTIPOLES> 133.21 2.47 1.08 1.05 1.14 0.01 -0.05 0 0.41 -0.33 -0.44 -0.3 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 250.174 > <PUBCHEM_SHAPE_VOLUME> 83.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM045318: tert-butyl isocyanate