Editing Template:Infobox drug/doc (section)

=== Chemical and physical data ===

==== Chemical formula ====
Entering the chemical formula per element:
<syntaxhighlight lang="wikitext">
| C= | H= | Ag= | Al= | As= | Au= | B= | Bi= | Br= | Ca= | Cl= | Co= | F= | Fe= | Gd= | I=
| K= | Li= | Mg= | Mn= | N= | Na= | O= | P= | Pt= | S= | Sb= | Se= | Sr= | Tc= | Zn= 
<!-- all 118 symbols -->
| charge=
| chemical_formula_ref = 
| chemical_formula_comment = 
</syntaxhighlight>
E.g.
<syntaxhighlight lang="wikitext">
| C=2 | H=6 | O=1 | charge=2-
</syntaxhighlight>
gives
:Formula {{Chembox Elements/molecular formula| C=2 | H=6 | O=1 | charge=2-}}

This is called the ''empirical'' form, the most simple form. Entered this way, the elements are ordered in the [[Hill notation]] order: When C is present, C<sub>x</sub>H<sub>y</sub> in front and the others alphabetically Ar ... Zr. When a ''molecular'' formula or ''structural'' formula is known, that one should be entered in {{para|chemical_formula}} (consider using {{tl|Chem2}}).

You can provide the chemical formula as fixed
<syntaxhighlight lang="wikitext">
| chemical_formula = 
| chemical_formula_ref = 
| chemical_formula_comment = 
</syntaxhighlight>
''todo: example''


;Molar mass
When the chemical formula is entered as <code>|C=2 |O=1 |H=6</code>, the [[molar mass]] is calculated and presented. This value can be overwritten by using {{para|molecular_weight}} (sic). For more information, see {{tl|Chem molar mass}}.

==== Other chemical data ====

Additional chemical data fields are [[Simplified molecular-input line-entry system|SMILES]] and standard [[International Chemical Identifier|InChI]] (optionally oncluding a comment and standard InChIKey).
<syntaxhighlight lang="wikitext">
| SMILES            = 
| Jmol              = 
| StdInChI          = 
| StdInChI_comment  = 
| StdInChIKey       = 
</syntaxhighlight>

;The Jmol 3D model
When {{para|SMILES}} has input, the template automatically adds an external link to the Jmol 3D molecule model.
* '''{{para|Jmol|none}}''' will suppress (hide) that data row ("none" is case-sensitive).
* '''{{para|Jmol|{{angbr|some SMILES string}}}}'''  will link to the 3D-model of ''that'' string (i.e. overwriting {{para|SMILES}} input). SMILES will show its input unchanged.

==== Physical data ====
This is entirely optional data, and for most drugs is '''not helpful''' to the wider readership. Only include if information of particular interest for the drug as to its chemical properties (e.g. in its manufacture or as an important chemical in its own right, e.g. [[Aspirin]]).
<syntaxhighlight lang="wikitext">
| density           = 
| density_notes     = 
| melting_point     = 
| boiling_point     = 
| solubility        = 
| sol_units         = 
| specific_rotation = 
</syntaxhighlight>
The template will add the following to the numeric values provided:
*'''Density''' – added 'g/cm<sup>3</sup>'
*'''Melting''' or '''Boiling''' points – added '°C' along with calculated converted value in °F.
*'''Solubility''' – If '''sol_units''' is specified, it will follow the '''solubility''' value; otherwise "&nbsp;mg/mL (20&nbsp;°C)" will follow. This is to accommodate multiple solubility values at different temps, other units, etc.


Hence:
<syntaxhighlight lang="wikitext">
| solubility = 100
| sol_units  = &amp;nbsp;g/L ({{Convert|212|F|C}})
</syntaxhighlight>
gives:
:Solubility   100&nbsp;g/L (212&nbsp;°F (100&nbsp;°C))

In addition, where the melting point occurs over a range of temperatures, use '''melting_high''' for the upper value.

Hence:
<syntaxhighlight lang="wikitext">
| melting_point = 100
| melting_high  = 104
</syntaxhighlight>
gives:
:Melting point   100–104&nbsp;°C (212–219&nbsp;°F)

Comments can be added to the melting and boiling point entries using '''melting_notes''' and '''boiling_notes'''.

Hence:
<syntaxhighlight lang="wikitext">
| boiling_point = 100
| boiling_notes = (sublimes)
</syntaxhighlight>
gives:
:Boiling point   100&nbsp;°C (212&nbsp;°F) (sublimes)