テンプレート:Chembox Jmol

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Template documentation

Main article: Wikipedia:Chemical infobox

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 = | OtherNames = {{Unbulleted list | ''name1'' | ''name2'' ... | ''name50'' }} <!-- Images --> | ImageFile = | ImageSize = | ImageAlt = | ImageName = | ImageFile1 = | ImageSize1 = | ImageAlt1 = | ImageName1 = | ImageFile2 = | ImageSize2 = | ImageAlt2 = | ImageName2 = | 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 = | EUClass = | ExploLimits = | ExternalMSDS = | FlashPt = | LD50 = | LC50 = | MainHazards = | NFPA-F = | NFPA-H = | NFPA-R = | NFPA-S = | PEL = | REL = | RPhrases = | SPhrases = | RSPhrases = }} | Section9 = {{Chembox Related | OtherAnions = | OtherCations = | OtherFunction = | OtherFunction_label = | OtherCompounds = }} }}

Title (default: article name) Reference, use <ref> </ref> and add <references/> to the page IUPAC name The systematic name(s) Any other name(s) Like filename.svg (not [[image:filename.svg]]) Picture width (default=200px; example: ImageSize=100px) Alt text for picture (example: Fine dry white powder) 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, in plain text Notes on boiling point Density, including unit The molecular formula Henry's law constant (kH) Partition coefficient Molecular weight, including unit Melting point, in plain text 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 US Pregnancy Category in AU Protein Bound {{Chembox Hazards}} Autoignition temperature EU Class EU Index Explosion limits URL for Safety Data Sheet 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 RPhrases: use the {{R}} template for this SPhrases: use the {{S}} template for this RSPhrases: or use the combination of the two above {{Chembox Related}}: related substances The function Other anions Other cations Other compounds: adds a chemical 'see also' section Other function:

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 = <!-- 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 = | style-left-column-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 | ExternalMSDS = | EUClass = | MainHazards = | NFPA-F = | NFPA-H = | NFPA-R = | NFPA-S = | RPhrases = | SPhrases = | RSPhrases = | 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 http://pubchem.ncbi.nlm.nih.gov; up to 5 numbers * PubChem_Comment: comment at the number * PubChemOther: for other information * ChemSpider: links to 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 Class * EU Index * Main Hazards * NFPA-F: [[NFPA 704#red|NFPA 704]] Fire hazard 0&ndahs;4 (red) * NFPA-H: [[NFPA 704#blue|NFPA 704]] Health hazard 0&ndahs;4 (blue) * NFPA-R: [[NFPA 704#yellow|NFPA 704]] Reactivity hazard 0&ndahs;4 (yellow) * NFPA-O: [[NFPA 704#white|NFPA 704]] Other hazards: W, OX, COR, ALK, ACID, CRYO, RA (white) * RPhrases: use the {{R-phrase}} template for this * SPhrases: use the ? template for this * RSPhrases: or use the combination of the two above * Flash Point * Autoignition * Explosion Limits * LD50 * PEL '''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 = 

| CASNo_Comment =
| CASNo1_Comment =
| CASNo5_Comment =

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 =

Indexed parameters take indexes 'blank'–1–5 (six options). They should have straight input, such as a correct CAS Registry Number. Each parameter can have a comment: |CASNo_Comment=.

• Eight base parameters are indexed this way, all identifiers:

CASNo, ChEBI, ChEMBL, ChemSpiderID, DrugBank, InChI, KEGG, PubChem, SMILES, UNII

• Then |_Other= (like |CASNoOther=) is available for free text input.

same substance, same index

When the chembox has multiple substances, 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=

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

Parameters

Image parameters for the first images:

{{Chembox
<!-- Other chembox parameters can go here -->
<!-- Row 1/9 -->{{Chembox image
| ImageFile = 
| ImageName = 
| ImageSize = 
| ImageAlt = 
| ImageCaption = 
| ImageFile_Ref = 
  }}
<!-- Row 2/9 -->{{Chembox image
| ImageFile1 = 
| ImageName1 = 
| ImageSize1 = 
| ImageAlt1 = 
| ImageCaption1 = 
| ImageFile1_Ref = 
  }}
<!-- Row 3/9 -->{{Chembox image sbs
| ImageFileL1 = 
| ImageNameL1 = 
| ImageSizeL1 = 
| ImageAltL1 = 
| ImageCaptionL1 = 
| ImageFileL1_Ref = 

| ImageFileR1 = 
| ImageNameR1 = 
| ImageSizeR1 = 
| ImageAltR1 = 
| ImageCaptionR1 = 
| ImageFileR1_Ref = 
  }}
<!-- More chembox parameters can go here, like |Section1=... -->
}}

Examples

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

Chembox Jmol
Furfural structure.png A caption shows here
特記なき場合、データは常温（25 °C）・常圧（100 kPa）におけるものである。

{{Chembox
| ImageFile1 = Furfural structure.png
| 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 = 120px
| ImageFile1_Ref =ref
}}

Adding two images:

Chembox Jmol
Furfural structure.png
Furfural-3D-vdW.png
特記なき場合、データは常温（25 °C）・常圧（100 kPa）におけるものである。

{{Chembox
| ImageFile = Furfural structure.png
| 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 Jmol
特記なき場合、データは常温（25 °C）・常圧（100 kPa）におけるものである。

{{Chembox
| ImageFileL1 = Furfural structure.png
| 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

Chembox images ordering
row 1	ImageFile
row 2	ImageFile1
row 3	ImageFileL1	ImageFileR1
row 4	ImageFileL2	ImageFileR2
row 5	ImageFile2
row 6	ImageFile3
row 7	ImageFileL3	ImageFileR3
row 8	ImageFileL4	ImageFileR4
row 9	ImageFile4

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

Chembox Jmol
Water droplet blue bg05.jpg
IUPAC name example
特記なき場合、データは常温（25 °C）・常圧（100 kPa）におけるものである。

{{Chembox
| ImageFileL1 = Furfural structure.png
| 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

テンプレート:Chembox PIN

cis-3-Hexen-1-ol
Systematic name SYS
別称 X Y Z
特記なき場合、データは常温（25 °C）・常圧（100 kPa）におけるものである。

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

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.

Maintenance

Category:Chembox maintenance categories

See also