Template:Chembox/doc

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

See also: full parameter list

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

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

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 <references /> 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

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

Long parameter list for {{Chembox}}

Sections parameter lists may be incomplete See also: More on images {{Chembox | Reference = <!-- Names --> | Name = | IUPACName = | SystematicName = | OtherNames = | data page pagename = <!-- Images --> | ImageFile = | ImageAlt = | ImageCaption = | ImageFile1 = | ImageAlt1 = | ImageCaption1 = | ImageFile2 = | ImageAlt2 = | ImageCaption2 = | ImageFile3 = | ImageAlt3 = | ImageCaption3 = | ImageFile4 = | ImageAlt4 = | ImageCaption4 = | ImageFileL1 = | ImageAltL1 = | ImageCaptionL1 = | ImageFileR1 = | ImageSizeR1 = | ImageAltR1 = | ImageCaptionR1 = | ImageFileL2 = | ImageAltL2 = | ImageCaptionL2 = | ImageFileR2 = | ImageSizeR2 = | ImageAltR2 = | ImageCaptionR2 = <!-- Style settings --> | width = <!-- Sections --> | Section1 = {{Chembox Identifiers | Abbreviations = | CASNo = | CASNo_Comment = | CASNo_Ref = | CASNos = | CASOther = | PubChem = | PubChem_Comment = | PubChem5 = | PubChem5_Comment = | PubChemOther = | ChemSpiderID = | ChemSpiderID_Comment = | ChemSpiderID5 = | ChemSpiderIDOther = | EINECS = | EC_number = | EC_number_Comment = | UNNumber = | DrugBank = | KEGG = | MeSHName = | ChEBI = | RTECS = | ATCvet = | ATCCode_prefix = | ATCCode_suffix = | ATC_Supplemental = | SMILES = | InChI = | Beilstein = | Gmelin = | 3DMet = }} | Section2 = {{Chembox Properties | Formula = | MolarMass = | Appearance = | Density = | MeltingPt = | MeltingPt_notes = | BoilingPt = | BoilingPt_notes = | LogP = | VaporPressure = | HenryConstant = | AtmosphericOHRateConstant = | pKa = | pKb = | Solubility = | SolubleOther = | Solvent = | Sheet Resistance = | Methacrylate Equiv Wt = | Bulk Conductivity = }} | Section3 = {{Chembox Structure | CrystalStruct = | Coordination = | MolShape = }} | Section4 = {{Chembox Thermochemistry | DeltaGf = | DeltaHc = | DeltaHf = | Entropy = | HeatCapacity = }} | Section5 = {{Chembox Pharmacology | AdminRoutes = | Bioavail = | Metabolism = | HalfLife = | ProteinBound = | Excretion = | 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 = }} | Section6 = {{Chembox Explosive | ShockSens = | FrictionSens = | ExplosiveV = | REFactor = }} | Section7 = {{Chembox Hazards | MainHazards = | NFPA-F = | NFPA-H = | NFPA-R = | NFPA-S = | ExternalSDS = | GHSPictograms = | GHSSignalWord = | HPhrases = | PPhrases = | FlashPt = | Autoignition = | ExploLimits = | LD50 = | PEL = }} | Section8 = {{Chembox Related | OtherAnions = | OtherCations = | OtherFunction_label = | OtherFunction = | OtherCompounds = }} }} Chembox: Template name Name: title above the box (DEFAULT: article name) filename.svg (not [[image:filename.svg]] picture size (example: ImageSize = 100px, default = 200px) alt text for picture (example: Fine dry white powder) Picture caption (example: Oxygen in liquid form) the IUPAC name hide IUPAC name if very long; show-button is displayed the systematic name any other name reference; include <ref> </ref>s, add <references/> to the page Section Identifiers: Standard numbers, etc. any abbreviations CAS Number: links to eMolecules http://www.commonchemistry.org/ PubChem: links to https://pubchem.ncbi.nlm.nih.gov; up to 5 numbers PubChem_Comment: comment at the number PubChemOther: for other information ChemSpider: links to http://www.chemspider.com; up to 5 numbers EINECS: links to ecb; URL is http://ecb.jrc.it/esis/index.php?GENRE = ECNO&ENTREE = also EINECS, but URL is http://ecb.jrc.it/esis/index.php?GENRE = CASNO&ENTREE = KEGG: links to genome.ad.jp Medical Subject Headings: links to NIH ChEBI: links to EBI RTECS: no link 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) SMILES: no link InChI: no link Section Properties: Physical properties the molecular formula molecular weight, including unit Its appearance Density, including unit Melting Point, including unit Notes on melting point Boiling Point, including unit Notes on boiling point Partition coefficient Vapor pressure Henry's law constant (kH) Atmospheric OH rate constant pKa pKb Sheet Resistance Methacrylate Equiv Wt Bulk Conductivity Section Structure: Crystal structure information Crystal Structure Coordination Molecular Shape Section Thermochemistry: Thermochemical properties Delta Gf Delta Hc Delta Hf Entropy Heat Capacity Section Pharmacology: Pharmacology/drug data Admin Routes Bioavailability Metabolism Half Life Protein Bound Excretion Legal status Legal status in US Legal status in UK Legal status in AU Legal status in CA Pregnancy Category Pregnancy Category in US Pregnancy Category in AU Section Explosive: Explosive properties Shock Sensitivity Friction Sensitivity Explosive speed RE Factor Section Hazards: Hazards URL for Safety Data Sheet EU Index Main Hazards NFPA-F: NFPA 704 Fire hazard 0&ndahs;4 (red) NFPA-H: NFPA 704 Health hazard 0&ndahs;4 (blue) NFPA-R: NFPA 704 Reactivity hazard 0&ndahs;4 (yellow) NFPA-O: NFPA 704 Other hazards: W, OX, COR, ALK, ACID, CRYO, RA (white) HPhrases: use the {{H-phrases}} template for this PPhrases: use the {{P-phrases}} template for this Flash Point Autoignition Explosion Limits LD50 PEL Section Supplement: Separate data page data page pagename Section Related: Related compounds, etc. Other Anions Other Cations Other Function: works with the next field Function: the function Other Compounds: chemical 'see also' section -end

Indexed parameters

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

Indexed parameters

Overview (index numbers 2-3-4 omitted): | CASNo = | CASNo1 = | CASNo5 = | CASNoOther = | ChEBI = | ChEBI1 = | ChEBI5 = | ChEBIOther = | ChEMBL = | ChEMBL1 = | ChEMBL5 = | ChEMBLOther = | ChemSpiderID = | ChemSpiderID1 = | ChemSpiderID5 = | ChemSpiderIDOther = | DrugBank = | DrugBank1 = | DrugBank5 = | DrugBankOther = | InChI = | InChI1 = | InChI5 = | InChIOther = | KEGG = | KEGG1 = | KEGG5 = | KEGGOther = | PubChem = | PubChem1 = | PubChem5 = | PubChemOther = | SMILES = | SMILES1 = | SMILES5 = | SMILESOther = | UNII = | UNII1 = | UNII5 = | UNIIOther = | 3DMet= | 3DMet1= | 3DMet5= | 3DMetOther= | EC_number1= | EC_number5= | EC_numberOther= | RTECS1= | RTECS5= | RTECSOther=

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

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

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

Identifiers
Compounds (+/-)-linalool (R): (-)-linalool (S): (+)-linalool
CAS Number	78-70-6 (R): 126-91-0 (S): 126-90-9
PubChem CID	6549 (R): 443158 (S): 67179

| CASNo_Comment = 
| CASNo1_Comment = 
| CASNo5_Comment = 

• For specific additions, each parameter has a |_Comment= option.

Section subtemplates

The following section subtemplates are available:

• {{Chembox Identifiers}}
• {{Chembox Properties}}
• {{Chembox Structure}}
• {{Chembox Thermochemistry}}
• {{Chembox Explosive}}
• {{Chembox Pharmacology}}
• {{Chembox Hazards}}
• {{Chembox Related}}

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

• {{Chembox Supplement}}

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

Further information: Template:Chembox/doc/images

Parameters

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

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

Chembox/doc

{{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/doc

{{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/doc

{{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

Further information: Template:Chembox/doc/images

Chembox image ordering ()
row 1	ImageFile
row 2	ImageFile1
row 3	ImageFileL1	ImageFileR1
row 5	ImageFile2
row 4	ImageFileL2	ImageFileR2
row 6	ImageFile3
row 7	ImageFileL3	ImageFileR3

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

Chembox/doc

Names
IUPAC name example
Infobox references

{{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

This parameter list:

{{Chembox <!-- Names --> | Name = | IUPACName = | IUPACNames = | PIN = | SystematicName = | OtherNames = <!-- other parameters --> }}

Infobox title (Pagetitle is default) IUPAC name Using -s makes section header plural Preferred IUPAC name Systematic IUPAC name List of all other name(s)

Example

cis-3-Hexen-1-ol

Names
IUPAC names A, B
Preferred IUPAC name PIN
Systematic IUPAC name SYS
Other names X Y Z

{{Chembox
| Name=''cis''-3-Hexen-1-ol
| IUPACNames = A, B
| PIN = PIN
| SystematicName = SYS
| OtherNames = X<br/>Y<br/>Z
}}

Input from Wikidata

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

Maintenance

Troubleshooting

• 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

• Category:Chembox tracking categories (0)
• Category:Chemical articles with unknown parameter in Chembox (0)

See also

• {{Infobox drug}} (aka Drugbox)

External links

• Template:Chembox/doc at Wikipedia, the free Terran-based encyclopedia that anyone can edit.