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.
Showing structure for T3D1785: Bromoform
5558 -OEChem-03112019473D 5 4 0 0 0 0 0 0 0999 V2000 -0.0889 1.8607 0.1390 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6560 -0.8533 0.1390 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.5672 -1.0072 0.1390 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0001 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0001 -1.5097 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 M END > <PUBCHEM_COMPOUND_CID> 5558 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.23 2 -0.23 3 -0.23 4 0.69 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 4 1 2 3 4 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 4 > <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> 000015B600000001 > <PUBCHEM_MMFF94_ENERGY> 0.0191 > <PUBCHEM_FEATURE_SELFOVERLAP> 21.227 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9871752394497709182 16714656 1 18122916330030145886 20096714 4 17262167328944699373 23552449 11 18046891947348129379 5943 1 10580867253291457194 > <PUBCHEM_SHAPE_MULTIPOLES> 100.15 2.09 2.09 0.76 0.18 1.27 0.01 -1.27 0.17 -0.18 0.17 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 132.582 > <PUBCHEM_SHAPE_VOLUME> 81.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D1785: Bromoform