| Column | MySQL Type | Oracle Type | Nullable | Description |
|---|---|---|---|---|
| WID | BIGINT | NUMBER | No | Warehouse idetification number for this chemical |
| Name | VARCHAR | VARCHAR2(255) | No | Common name of the chemical |
| Class | CHAR(1) | CHAR(1) | Yes | 'T' this is a class or family of related chemicals, else 'F' |
| BeilsteinName | VARCHAR | VARCHAR2(50) | Yes | The Beilstein name of this chemical |
| SystematicName | VARCHAR | VARCHAR2(255) | Yes | The systematic name for this chemical |
| CAS | VARCHAR | VARCHAR2(50) | Yes | The Chemical Abstract Service number |
| Charge | SMALLINT | NUMBER | Yes | Charge of the chemical |
| EmpiricalFormula | VARCHAR | VARCHAR2(50) | Yes | The empirical formula of this chemical Format: { ElementSymbol Integer }+ E.g. 'H2O1', 'C2H6O1', 'Na1Cl1'. |
| MolecularWeightCalc | FLOAT | NUMBER | Yes | Molecular weight calculated from chemical formula. Units: Daltons. |
| MolecularWeightExp | FLOAT | NUMBER | Yes | Molecular Weight determined through experimentation. Units: Daltons. |
| OctH2OPartitionCoeff | VARCHAR | VARCHAR2(50) | Yes | Octanol-water-partition coefficient |
| PKA1 | FLOAT | NUMBER | Yes | First ionization potential |
| PKA2 | FLOAT | NUMBER | Yes | Second ionization potential |
| PKA3 | FLOAT | NUMBER | Yes | Third ionization potential |
| WaterSolubility | CHAR(1) | CHAR(1) | Yes | 'T' if soluble in water, else 'F' |
| Smiles | VARCHAR | VARCHAR2(255) | Yes | Ascii representation of the chemical structure Simplified Molecular Input Line Entry System http://www.epa.gov/medatwrk/databases/smiles.html |
| DataSetWID | BIGINT | NUMBER | No | Reference to the data set from which the entity came from |
| Table | Column |
|---|---|
| ChemicalAtom | ChemicalWID |
| ChemicalBond | ChemicalWID |
| EnzReactionCofactor | ChemicalWID |
| EnzReactionAltCompound | PrimaryWID |
| EnzReactionAltCompound | AlternativeWID |
| PathwayLink | ChemicalWID |
| CompoundMeasurement | Compound_ComponentCompounds |
| CompoundMeasurement | Compound |
| LabeledExtractWIDCompoundWID | CompoundWID |
| ChannelWIDCompoundWID | CompoundWID |
| Entry | OtherWID |
| Support | OtherWID |
| EnzReactionInhibitorActivator | CompoundWID |
| Product | OtherWID |
| Reactant | OtherWID |
| InteractionParticipant | OtherWID |
| RelatedTerm | OtherWID |
| CitationWIDOtherWID | OtherWID |
| CommentTable | OtherWID |
| CrossReference | OtherWID |
| CrossReference | CrossWID |
| Description | OtherWID |
| DBID | OtherWID |
| SynonymTable | OtherWID |
| ToolAdvice | OtherWID |
| Name | Columns |
|---|---|
| CHEMICAL_DWID_NAME | DataSetWID, Name |
| CHEMICAL_NAME | Name |
| CHEMICAL_BEILSTEINNAME | BEILSTEINNAME |
| CHEMICAL_SYSTEMATICNAME | SYSTEMATICNAME |
| CHEMICAL_CAS | CAS |
| CHEMICAL_CHARGE | CHARGE |
| CHEMICAL_EMPIRICALFORMULA | EMPIRICALFORMULA |
| CHEMICAL_MOLEWEIGHTCALC | MOLECULARWEIGHTCALC |
| CHEMICAL_MOLEWEIGHTEXP | MOLECULARWEIGHTEXP |
| CHEMICAL_OCTH2OCOEFF | OCTH2OPARTITIONCOEFF |
| CHEMICAL_PKA1 | PKA1 |
| CHEMICAL_PKA2 | PKA2 |
| CHEMICAL_PKA3 | PKA3 |
| CHEMICAL_SMILES | SMILES |
| CHEMICAL_DATASETWID | DATASETWID |