Predloga:Chembox DrugBank/format

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Template {{Chembox}} is an infobox for chemicals. It has a large number of options to add relevant data and images. The infobox is organized in sections like "identifiers" and "hazards".

Usage[uredi kodo]

The Chembox has a modular design. After the general information like the chemical name and images, it can be built from multiple sections, each covering a group of information (like "pharmacology"). Depending on the compound, sections can be added or left out, and within a section parameters can be added or omitted (left blank).

The sections and their parameters are listed below.

Within the general chembox template (with its own parameters like |ImageFile= and |IUPACName=), each section is added with this pattern (as the value of a parameter |Sectionx=.

{{Chembox
| ImageFile = 
| IUPACName = 
<!-- more general Chembox parameters here -->
| Section1 = {{Chembox Identifiers
| CASNo = 
| PubChem = 
<!-- more Identifier parameters here -->
  }}
}}

In this format, spaces and new lines have no meaning and can be used freely to separate sections (though within a data value, a space has a meaning, except generally leading and trailing spaces). Each section has its own number in |Section#=. Then a section is defined with "|Section# = {{Chembox " and ends with "}}". Sections cannot 'nest': one must close one section with }} before adding another |Section#= {{Chembox ....

Keep in mind the advice in the main Infobox documentation to use the {{Unbulleted list}} template to present multiple values for a parameter so as to ensure that the values are each started on a new line and tagged appropriately in the underlying markup. This is particularly important with parameters like |OtherNames=, since many names use commas within them, and using commas as separators leads to ambiguity. For example:

| OtherNames = {{Unbulleted list
  | 2,4,6(1''H'',3''H'',5''H'')-pyrimidinetrione
  | 2,4,6-trioxohexahydropyrimidine
  | pyrimidinetriol
  | malonylurea
  | 6-hydroxyuracil
  | ''N'',''N''-(1,3-dioxo-1,3-propanediyl)urea
  }}
| (next parameter) = <!-- etc. -->

Small, simple form[uredi kodo]

To use, simply copy and paste the left column into the document, filling in whatever you can, and save:

{{Chembox
<!-- Images -->
| ImageFile = 
| ImageSize = 
| ImageAlt = 
<!-- Names -->
| IUPACName = 
| OtherNames = 
<!-- Sections -->
| Section1 = {{Chembox Identifiers
| CASNo = 
| PubChem = 
| SMILES = 
  }}
| Section2 = {{Chembox Properties
| Formula = 
| MolarMass = 
| Appearance = 
| Density = 
| MeltingPt = 
| BoilingPt = 
| Solubility = 
  }}
| Section3 = {{Chembox Hazards
| MainHazards = 
| FlashPt = 
| AutoignitionPt = 
  }}
}}

Medium form[uredi kodo]

To use, simply copy and paste the left column into the document, filling in whatever you can:

{{Chembox
| Reference = 
<!-- Names -->
| Name = 
| IUPACName = 
| PIN = 
| SystematicName = not
| OtherNames = {{Unbulleted list
  | ''name1''
  | ''name2''
  ...
  | ''name50''
  }}
| data page pagename = 
<!-- Images -->
| ImageFile = 
| ImageSize = 
| ImageAlt = 
| ImageName = 
| ImageCaption = 
| ImageFile1 = 
| ImageSize1 = 
| ImageAlt1 = 
| ImageName1 = 
| ImageCaption1 = 
| ImageFile2 = 
| ImageSize2 = 
| ImageAlt2 = 
| ImageName2 = 
| ImageCaption2 = 
| ImageFile3 = 
| ImageSize3 = 
| ImageAlt3 = 
| ImageName3 = 
| ImageFileL1 = 
| ImageSizeL1 = 
| ImageAltL1 = 
| ImageNameL1 = 
| ImageFileR1 = 
| ImageSizeR1 = 
| ImageAltR1 = 
| ImageNameR1 = 
| ImageFileL2 = 
| ImageSizeL2 = 
| ImageAltL2 = 
| ImageNameL2 = 
| ImageFileR2 = 
| ImageSizeR2 = 
| ImageAltR2 = 
| ImageNameR2 = 
<!-- Sections -->
| Section1 = {{Chembox Identifiers
| 3DMet = 
| Abbreviations = 
| Beilstein = 
| CASNo = 
| CASNo_Comment = 
| CASOther = 
| ChEBI = 
| ChemSpiderID = 
| EINECS = 
| EC_number = 
| EC_number_Comment = 
| Gmelin = 
| InChI = 
| KEGG = 
| MeSHName = 
| PubChem = 
| RTECS = 
| SMILES = 
| UNNumber = 
  }}
| Section2 = {{Chembox Properties
| AtmosphericOHRateConstant = 
| Appearance = 
| BoilingPt = 
| BoilingPtC = 
| BoilingPt_ref = 
| BoilingPt_notes = 
| Density = 
| Formula = 
| HenryConstant = 
| LogP = 
| MolarMass = 
| MeltingPt = 
| MeltingPtC = 
| MeltingPt_ref = 
| MeltingPt_notes = 
| pKa = 
| pKb = 
| Solubility = 
| SolubleOther = 
| Solvent = 
| VaporPressure = 
  }}
| Section3 = {{Chembox Structure
| Coordination = 
| CrystalStruct = 
| MolShape = 
  }}
| Section4 = {{Chembox Thermochemistry
| DeltaGf = 
| DeltaHc = 
| DeltaHf = 
| Entropy = 
| HeatCapacity = 
  }}
| Section5 = {{Chembox Explosive
| ShockSens = 
| FrictionSens = 
| DetonationV = 
| REFactor = 
  }}
| Section6 = {{Chembox Pharmacology
| ATCvet = 
| ATCCode_prefix = 
| ATCCode_suffix = 
| ATC_Supplemental = 
| AdminRoutes = 
| Bioavail = 
| Excretion = 
| HalfLife = 
| Metabolism = 
| legal_status = 
| legal_AU = 
| legal_AU_comment = 
| legal_CA = 
| legal_CA_comment = 
| legal_NZ = 
| legal_NZ_comment = 
| legal_US = 
| legal_US_comment = 
| legal_UK = 
| legal_UK_comment = 
| legal_EU = 
| legal_EU_comment = 
| legal_UN = 
| legal_UN_comment = 
| pregnancy_category = 
| pregnancy_AU = 
| pregnancy_AU_comment = 
| pregnancy_US = 
| pregnancy_US_comment = 
| ProteinBound = 
| Dependence_liability = 
| Addiction_liability = 
  }}
| Section7 = {{Chembox Hazards
| AutoignitionPt = 
| ExploLimits = 
| FlashPt = 
| LD50 = 
| LC50 = 
| MainHazards = 
| NFPA-F = 
| NFPA-H = 
| NFPA-R = 
| NFPA-S = 
| PEL = 
| REL = 
| ExternalSDS = 
| GHSPictograms = 
| GHSSignalWord = 
| HPhrases = 
| PPhrases = 
  }}
| Section9 = {{Chembox Related
| OtherAnions = 
| OtherCations = 
| OtherFunction = 
| OtherFunction_label = 
| OtherCompounds = 
  }}
}}
.
Reference, use <ref>...</ref> and add  to the page

Title (default: article name)
IUPAC name
The prefered name
The systematic name(s)
Any other name(s)
 .
 .
 .
 .
 .
A non-default data page name (default, eg for ammonia: "[[Ammonia (data page)]]")

Like filename.svg (not [[file:filename.svg]])
Picture width (default=220px; example: ImageSize=100px)
Alt text for picture (example: Fine dry white powder)
Image link title
Picture caption (example: Oxygen in liquid form)
 .
 .
 .
 .
 .
 .
 .
 .
 .
 .
 .
 .
 .
 .
 .
 .
 .
 .
 .
 .
 .
 .
 .
 .
 .
 .
 .
 .
 .
 .

{{Chembox Identifiers}}

Any abbreviations

CAS Number, links to eMolecules


ChEBI, links to EBI

EINECS, links to ecb; URL is http://ecb.jrc.it/esis/index.php?GENRE=ECNO&ENTREE=
EINECS, links to ecb, different URL http://ecb.jrc.it/esis/index.php?GENRE=CASNO&ENTREE=


InChI, no link
KEGG, links to genome.ad.jp
Medical Subject Headings, links to NIH
PubChem, links to pubchem
RTECS, no link
SMILES, no link


{{Chembox Properties}}: physical properties Atmospheric OH rate constant Its appearance Boiling point description; optional. E.g. "Decomposes at" Temperature, number only. Can be a range: '100 to 200'

Notes on boiling point Density, including unit The molecular formula Henry's law constant (kH) Partition coefficient Molecular weight, including unit Melting point description; optional. E.g. "Decomposes at" Temperature, number only. Can be a range: '100 to 200'

Notes on melting point pKa pKb Solubility in water Solubility in other solvents, goes together with next In which solvent it is soluble Vapor pressure {{Chembox Structure}}: crystal structure Coordination Crystal structure Molecular shape {{Chembox Thermochemistry}} Delta Gf Delta Hc Delta Hf Entropy Heat capacity {{Chembox Explosive}} Shock sensitivity Friction sensitivity Explosive velocity Relative effectiveness factor {{Chembox Pharmacology}}: drug data ATCvet=yes if the next two parameters define an ATCvet code ATCCode prefix (first three characters, omit the leading Q for ATCvet codes), internal link ATCCode suffix (last 4 characters), full ATC links to WHO C.C. Other ATC codes (use the {{ATC}} and/or {{ATCvet}} templates) Admin Routes Bioavailability Excretion Half Life Metabolism Legal status Legal status in AU Legal status in CA Legal status in NZ Legal status in US Legal status in UK Legal status in EU Legal status in UN Pregnancy Category Pregnancy Category in AU Pregnancy Category in US Protein Bound {{Chembox Hazards}} Autoignition temperature Explosion limits Flash point LD50 LC50 Main hazards NFPA-F: Fire hazard 0–4 (red) NFPA-H: Health hazard 0–4 (blue) NFPA-R: Reactivity hazard 0–4 (yellow) NFPA-S: Special hazards (aka Other; white): W, OX, COR, ALK, ACID, CRYO, RA PEL URL for Safety data sheet HPhrases: use the {{H-phrases}} template for this PPhrases: use the {{P-phrases}} template for this {{Chembox Related}}: related substances Other anions Other cations Other compounds with a given function The given function
Other compounds: adds a chemical 'see also' section

Full form[uredi kodo]

To use, simply copy and paste the left column into the document, and press save to get an empty Chembox:

Indexed parameters[uredi kodo]

| CASNo = 
| CASNo1 = 
| CASNo2 = 
| CASNo3 = 
| CASNo4 = 
| CASNo5 = 
| CASNoOther = 

Indexed parameters take indexes 'blank', 1–5 (six options together). They should have straight input, such as a correct CAS Registry Number.

  • Eight base parameters are indexed this way, all identifiers:
CASNo, ChEBI, ChEMBL, ChemSpiderID, DrugBank, InChI, KEGG, PubChem, SMILES, UNII, 3DMet, EC_number, RTECS
  • Then |_Other= (like |CASNoOther=) is available for free text input.
same substance, same index[uredi kodo]

When the chembox has multiple substances, you can use the index. Make sure that |CASNo3= and |SMILES3= are about the same substance, and |CASNo3= and |SMILES2= are not. Treat index "0" the same way:

|CASNo= is |InChI= is |SMILES=
|CASNo1= is |InChI1= is |SMILES1=
|CASNo= is not |InChI1= is not |SMILES4=
Labeling the substances[uredi kodo]

By using a parameter like |index2_label=, you can prefix every #2-input with that same prefix.

{{chembox
| Name=[[Linalool]]
|Section1={{Chembox Identifiers
| index_label    = 
| index1_label   = (''R'')
| index2_label   = (''S'')
| index_comment  = (+/-)-linalool
| index1_comment = (-)-linalool
| index2_comment = (+)-linalool
| CASNo    = 78-70-6
| CASNo1   = 126-91-0
| CASNo2   = 126-90-9
| PubChem  = 6549
| PubChem1 = 443158
| PubChem2 = 67179
  }}
}}
Linalool
Identifikatorji
Številka CAS 78-70-6
PubChem 6549
Če ni navedeno drugače, podatki veljajo za
material v standardnem stanju (pri 25 °C, 100 kPa)
| CASNo_Comment = 
| CASNo1_Comment = 
| CASNo5_Comment = 
  • For specific additions, each parameter has a |_Comment= option.

Section subtemplates[uredi kodo]

The following section subtemplates are available:

And the automated section, that is visible when 'pagename (data page)' exists:

See these subsections for their parameter options.

The order of these sections in the infobox is set by the section number (|Section#=) only. Not by the typed sequence. This documentation keeps this arbitrary order:

| Section1 = {{Chembox Identifiers}}
| Section2 = {{Chembox Properties}}
| Section3 = {{Chembox Structure}}
| Section4 = {{Chembox Thermochemistry}}
| Section5 = {{Chembox Explosive}}
| Section6 = {{Chembox Pharmacology}}
| Section7 = {{Chembox Hazards}}
| Section9 = {{Chembox Related}}

Sections that are not used can be safely removed, renumbering is not necessary.

Adding images[uredi kodo]

Parameters[uredi kodo]

Image parameters for the first images:

{{Chembox
<!-- Other chembox parameters can go here -->
<!-- Row 1/7 -->
| ImageFile = 
| ImageName = 
| ImageSize = 
| ImageAlt = 
| ImageCaption = 
| ImageFile_Ref = 
<!-- Row 2/7 -->
| ImageFile1 = 
| ImageName1 = 
| ImageSize1 = 
| ImageAlt1 = 
| ImageCaption1 = 
| ImageFile1_Ref = 
<!-- Row 3/7 -->
| ImageFileL1 = 
| ImageNameL1 = 
| ImageSizeL1 = 
| ImageAltL1 = 
| ImageCaptionL1 = 
| ImageFileL1_Ref = 

| ImageFileR1 = 
| ImageNameR1 = 
| ImageSizeR1 = 
| ImageAltR1 = 
| ImageCaptionR1 = 
| ImageFileR1_Ref = 

| ImageCaptionL1R1 = 
<!-- More chembox parameters can go here, like |Section1=... -->
}}

Examples[uredi kodo]

Image parameters for an image (example: File1). All are optional.

Chembox DrugBank/format
Furfural.svg
Če ni navedeno drugače, podatki veljajo za
material v standardnem stanju (pri 25 °C, 100 kPa)
{{Chembox
| ImageFile1 = Furfural.svg
| ImageAlt1 = Skeleton formula of a ring of four carbons and one oxygen, with a carbon-oxygen attached to a carbon next to an oxygen
| ImageName1 = 
| ImageCaption1 = A caption shows here
| ImageSize1 = 
| ImageFile1_Ref =ref
}}

Adding two images:

Chembox DrugBank/format
Furfural.svg
Furfural-3D-vdW.png
Če ni navedeno drugače, podatki veljajo za
material v standardnem stanju (pri 25 °C, 100 kPa)
{{Chembox
| ImageFile = Furfural.svg
| ImageAlt = Skeleton formula of a ring of four carbons and one oxygen, with a carbon-oxygen attached to a carbon next to an oxygen
| ImageFile1 = Furfural-3D-vdW.png
| ImageAlt1 = 3D filled-sphere model of the same molecule
}}

This gives two images, each image on his own row (note, ImageFile is the first image, ImageFile1 is the second).

Adding two images, side by side (L1 and R1):

Chembox DrugBank/format
Furfural.svg
Furfural-3D-vdW.png
Če ni navedeno drugače, podatki veljajo za
material v standardnem stanju (pri 25 °C, 100 kPa)
{{Chembox
| ImageFileL1 = Furfural.svg
| ImageAltL1 = Skeleton formula of a ring of four carbons and one oxygen, with a carbon-oxygen attached to a carbon next to an oxygen
| ImageFileR1 = Furfural-3D-vdW.png
| ImageAltR1 = 3D filled-sphere model of the same molecule
}}

This gives one row with two images. Note that ImageFile is now not supplied.

Multiple images[uredi kodo]

Predloga:Chembox/doc/image-ordering

This gives the possibility to play a bit with which image is first (rows with empty parameters are not displayed). Example:

Chembox DrugBank/format
Furfural.svg
Furfural-3D-vdW.png
Water droplet blue bg05.jpg
IUPAC-ime example
Če ni navedeno drugače, podatki veljajo za
material v standardnem stanju (pri 25 °C, 100 kPa)
{{Chembox
| ImageFileL1 = Furfural.svg
| ImageAltL1 = Skeleton formula of a ring of four carbons and one oxygen, with a carbon-oxygen attached to a carbon next to an oxygen
| ImageFileR1 = Furfural-3D-vdW.png
| ImageSizeR1 = 
| ImageAltR1 = 3D filled-sphere model of the same molecule
| ImageFile2 = Water droplet blue bg05.jpg
| ImageAlt2 = Water droplet erupting from the center of a concentric ring of ripples, evidently in response to a drop landing in the water just before
| IUPACName = example
}}

This gives one row with two images, and one row with one image.

Names[uredi kodo]

Predloga:Chembox/doc/names

Example[uredi kodo]

cis-3-Hexen-1-ol
Sistematično ime SYS
Druga imena X
Y
Z
Če ni navedeno drugače, podatki veljajo za
material v standardnem stanju (pri 25 °C, 100 kPa)
{{Chembox
| Name=''cis''-3-Hexen-1-ol
| IUPACNames = A, B
| PIN = PIN
| SystematicName = SYS
| OtherNames = X<br/>Y<br/>Z
}}

Input from Wikidata[uredi kodo]

E number, ECHA InfoCard ID, |DTXSID= (CompTox Chemicals Dashboard) are read from Wikidata.

Maintenance[uredi kodo]

Troubleshooting[uredi kodo]

  • When supplying a parameter with a value, and nothing or the wrong value shows up, check:
  • Is the parameter placed in the correct section?
  • Are the sections properly defined? Sections start with | Section# = {{Chembox sectionname |" and end with "}}".
  • Is there inconsistency in the Section numbering? Available numbers for sections are 1 – 9.

Tracking categories[uredi kodo]

Template Data[uredi kodo]

See also[uredi kodo]