Chembox
<!-- Names -->
| Name =
| pronounce =
| IUPACName =
| IUPACNames = <!-- -s for plural -->
| PIN =
| SystematicName =
| OtherNames =
<!-- Image parameters: see below -->
<!-- Sections -->
| Section1 =
| Section2 =
| Section3 =
| Section4 =
| Section5 =
| Section6 =
| Section7 =
| Section8 =
| Section9 =
<!-- Style settings -->
| style =
| width =
<!-- Bot parameter. Do not add, change or remove -->
| Verifiedfields =
| Watchedfields =
| verifiedrevid =
<!-- IMAGE row 1/7 -->
| ImageFile =
| ImageSize =
| ImageAlt =
| ImageCaption =
| ImageName =
<!-- IMAGE row 2/7 -->
| ImageFile1 =
| ImageSize1 =
| ImageAlt1 =
| ImageCaption1 =
| ImageName1 =
<!-- IMAGE (L1, R1) row 3/7 -->
| ImageFileL1 =
| ImageSizeL1 =
| ImageAltL1 =
| ImageCaptionL1 =
| ImageNameL1 =
| ImageFileR1 =
| ImageSizeR1 =
| ImageAltR1 =
| ImageCaptionR1 =
| ImageNameR1 =
| ImageCaptionLR1 =
<!-- IMAGE row 4/7 -->
| ImageFile2 =
| ImageSize2 =
| ImageAlt2 =
| ImageCaption2 =
| ImageName2 =
<!-- IMAGE (L2, R2) row 5/7 -->
| ImageFileL2 =
| ImageSizeL2 =
| ImageAltL2 =
| ImageCaptionL2 =
| ImageNameL2 =
| ImageFileR2 =
| ImageSizeR2 =
| ImageAltR2 =
| ImageCaptionR2 =
| ImageNameR2 =
| ImageCaptionLR2=
<!-- IMAGE row 6/7 -->
| ImageFile3 =
| ImageSize3 =
| ImageAlt3 =
| ImageCaption3 =
| ImageName3 =
<!-- IMAGE (L3, 3R) row 7/7 -->
| ImageFileL3 =
| ImageSizeL3 =
| ImageAltL3 =
| ImageCaptionL3 =
| ImageNameL3 =
| ImageFileR3 =
| ImageSizeR3 =
| ImageAltR3 =
| ImageCaptionR3 =
| ImageNameR3 =
| ImageCaptionLR3=
<!-- -->
| ImageCaptionAll =
<!-- non-default (data page) pagename (link in Supplement) -->
| data page pagename =
<!-- footer settings -->
| container_only =
| show_footer =
| show_ss_note =
| show_infobox_ref =
| general_note =
}}
|Section1={{Chembox Identifiers
| Identifiers_ref =
<!--index labeling-->
| index_label =
| index1_label =
| indexlist_caption =
| index_comment =
| index1_comment =
<!--CASNo, +ix 1–5-->
| CASNo =
| CASNo_Comment =
| CASNo1 =
| CASNo1_Comment =
| CASNoOther =
<!--ChEBI, +ix 1–5-->
| ChEBI =
| ChEBI_Comment =
| ChEBI1 =
| ChEBI1_Comment =
| ChEBIOther =
<!--ChEMBL, +ix 1–5-->
| ChEMBL =
| ChEMBL_Comment =
| ChEMBL1 =
| ChEMBL1_Comment =
| ChEMBLOther =
<!--ChemSpiderID, +ix 1–5-->
| ChemSpiderID =
| ChemSpiderID_Comment =
| ChemSpiderID1 =
| ChemSpiderID1_Comment =
| ChemSpiderIDOther =
<!--DrugBank, +ix 1–5-->
| DrugBank =
| DrugBank_Comment =
| DrugBank1 =
| DrugBank1_Comment =
| DrugBankOther =
<!--IUPHAR_ligand, +ix 1–5-->
| IUPHAR_ligand =
| IUPHAR_ligand_Comment =
| IUPHAR_ligand1 =
| IUPHAR_ligand1_Comment =
| IUPHAR_ligand_Other =
<!--KEGG, +ix 1–5-->
| KEGG =
| KEGG_Comment =
| KEGG1 =
| KEGG1_Comment =
| KEGGOther =
<!--PubChem, +ix 1–5-->
| PubChem =
| PubChem_Comment =
| PubChem1 =
| PubChem1_Comment =
| PubChemOther =
<!--SMILES, Jmol 1–5-->
| SMILES =
| SMILES_Comment =
| SMILES1 =
| SMILES1_Comment =
| SMILESOther =
| Jmol =
| Jmol1 =
<!--StdInChI-->
| StdInChI =
| StdInChI_Comment =
| StdInChIKey =
<!--InChI, InChIKey: index 1–5-->
| InChI =
| InChI_Comment =
| InChIKey =
| InChI1 =
| InChI1_Comment =
| InChIKey1 =
| InChIOther =
<!--UNII, +ix 1–5-->
| UNII =
| UNII_Comment =
| UNII1 =
| UNII1_Comment =
| UNIIOther =
<!--DTXSID (CompTox), +ix 1–5-->
| DTXSID =
| DTXSID1 ... DTXSID5 =
| DTXSIDOther =
<!--3DMet, +ix 1–5-->
| 3DMet =
<!--EC_number, +ix 1–5-->
| EC_number =
| EC_number1 ... EC_number5 =
| EC_number_Comment =
| EINECS =
<!--RTECS, +ix 1–5-->
| RTECS =
| RTECS1 ... RTECS5 =
| RTECSOther =
<!--non-index parameters-->
| Abbreviations =
| Beilstein =
| Gmelin =
| MeSHName =
| UNNumber =
}}
{{Chembox Identifiers }}
------
CAS registry number, links to http://www.commonchemistry.org/
CAS registry number comment
Other CAS RN (unformatted)
------
ChEBI, links to http://www.ebi.ac.uk/chebi/
------
ChEMBL
------
ChemSpider ID, links to http://www.chemspider.com/
ChemSpider ID comment
Other ChemSpider ID
------
DrugBank
comment
Other DrugBank
------
IUPHAR/BPS
comment
Other IUPHAR
------
KEGG entry, links to http://www.genome.jp/kegg/
------
PubChem compound ID, links to https://pubchem.ncbi.nlm.nih.gov/
PubChem compound ID comment
Other PubChem compound ID
------
SMILES
SMILES comment
Other SMILES
------
StdInChI
StdInChI comment
StdInChI Key
------
InChI
InChI comment
InChI Key
Other InChI
------
UNII: Unique Ingredient Identifier, by FDA
UNII comment
Other UNII
------
DTXSID: CompTox Chemistry Dashboard (default: Property P3117 from Wikidata)
------
Abbreviations
Beilstein reference
Gmelin ID
MeSH heading, links to https://www.nlm.nih.gov/mesh/
UN number
| Section2={{Chembox Properties
| Properties_ref =
| Formula =
| Formula_ref =
| Formula_Comment =
| C= | H= | N= <!--(etc)-->
| Formula_Charge =
| MolarMass =
| MolarMassRound =
| MolarMass_ref =
| MolarMass_notes =
| Appearance =
| Odor = | Odour =
| Density =
| MeltingPt =
| MeltingPtC =
| MeltingPtF =
| MeltingPtK =
| MeltingPt_ref =
| MeltingPt_notes =
| BoilingPt =
| BoilingPtC =
| BoilingPtF =
| BoilingPtK =
| BoilingPt_ref =
| BoilingPt_notes =
| CriticalTP =
| SublimationConditions =
| Solubility =
| SolubilityProduct =
| SolubilityProductAs =
| SolubleOther =
| Solvent =
| Solubility1 =
| Solvent1 =
| Solubility2 =
| Solvent2 =
| Solubility3 =
| Solvent3 =
| Solubility4 =
| Solvent4 =
| Solubility5 =
| Solvent5 =
| Solubility6 =
| Solvent6 =
| CMC =
| HLB =
| LogP =
| VaporPressure =
| HenryConstant =
| AtmosphericOHRateConstant =
| pKa =
| pKb =
| ConjugateAcid =
| ConjugateBase =
| IsoelectricPt =
| ElectricalResistivity =
| LambdaMax =
| Absorbance =
| BandGap =
| ElectronMobility =
| SpecRotation =
| MagSus =
| ThermalConductivity =
| RefractIndex =
| Viscosity =
| CriticalRelativeHumidity =
| Dipole =
| OrbitalHybridisation =
| SpecificSurfaceArea =
| PoreVolume =
| AveragePoreSize =
}}
{{Chembox Properties }} - incomplete list
Reference
Chemical formula
reference
comment
per element (alternative input)
molecule charge
MolarMass
MolarMassRound
MolarMass_ref
MolarMass_notes
Appearance
Odor, Odour
Density
MeltingPt, any text
Number, in Celsius. Is converted to F and K
Also possible: MeltingPtF=, or MeltingPtK=
BoilingPt, any text
Number, in Celsius. Is converted to F and K
Also possible: BoilingPtF=, or BoilingPtK=
Critical temperature and pressure
SublimationConditions
Solubility in water (Aqueous solution )
SolubilityProduct
SolubilityProductAs
SolubleOther
Solvent
Solubility1
[[{{{Solvent1}}}]]
Solubility2
[[{{{Solvent2}}}]]
Solubility3
[[{{{Solvent3}}}]]
Solubility4
[[{{{Solvent4}}}]]
Solubility5
[[{{{Solvent5}}}]]
Solubility6
[[{{{Solvent6}}}]]
CMC
HLB
LogP
VaporPressure
HenryConstant
AtmosphericOHRateConstant
pKa
pKb
Conjugate acid
Conjugate base
IsoelectricPt
ElectricalResistivity
LambdaMax
Absorbance
BandGap
ElectronMobility
SpecRotation
MagSus
ThermalConductivity
RefractIndex
Viscosity
CriticalRelativeHumidity
Dipole
OrbitalHybridisation
SpecificSurfaceArea
PoreVolume
AveragePoreSize
Complete list
| Section3 = {{Chembox Structure
| Structure_ref =
| CrystalStruct =
| SpaceGroup =
| PointGroup =
| LattConst_a =
| LattConst_b =
| LattConst_c =
| LattConst_alpha =
| LattConst_beta =
| LattConst_gamma =
| LattConst_ref =
| LattConst_Comment =
| UnitCellVolume =
| UnitCellFormulas =
| Coordination =
| MolShape =
| OrbitalHybridisation =
| Dipole =
}}
{{Chembox Structure }}
Reference in header
Crystal structure
Space group (free text)
Molecular symmetry "Point group"
Lattice constant (a, b, c)
α, β, γ angles (don't add the ° sign)
Reference for the lattice values
Comment for lattice (any text)
Lattice volume
Number of formulas
Coordination geometry
Molecular geometry
Orbital hybridisation
Dipole moment
Complete list
Note: Add units like
kJ·mol< sup > −1</ sup >
J·mol< sup > −1</ sup > ·K< sup > −1</ sup >
Deprecated parameters DeltaHf → use DeltaHform DeltaGf → use DeltaGfree DeltaHc → use DeltaHcombust
| Section6 = {{Chembox Pharmacology
| Pharmacology_ref =
| ATCCode_prefix =
| ATCCode_suffix =
| ATC_Supplemental =
| ATCvet =
| Drug_class =
| Licence_EU =
| INN =
| INN_EMA =
| Licence_US =
| Legal_status =
| Legal_AU =
| Legal_AU_comment =
| Legal_CA =
| Legal_CA_comment =
| Legal_NZ =
| Legal_NZ_comment =
| Legal_UK =
| Legal_UK_comment =
| Legal_US =
| Legal_US_comment =
| Legal_EU =
| Legal_EU_comment =
| Legal_UN =
| Legal_UN_comment =
| Pregnancy_category =
| Pregnancy_AU =
| Pregnancy_AU_comment =
| Dependence_liability =
| Addiction_liability =
| AdminRoutes =
| Bioavail =
| ProteinBound =
| Metabolism =
| Metabolites =
| OnsetOfAction =
| HalfLife =
| DurationOfAction =
| Excretion =
}}
{{Chembox Pharmacology }}
Ordered as shown by template
Pharmacokinetics
Complete list
| Section7 = {{Chembox Hazards
| Hazards_ref =
| GHS_ref =
| GHSPictograms =
| GHSSignalWord =
| HPhrases =
| PPhrases =
| OHS_ref =
| MainHazards =
| IngestionHazard =
| InhalationHazard =
| EyeHazard =
| SkinHazard =
| NFPA-H =
| NFPA-F =
| NFPA-I =
| NFPA-S =
| NFPA_ref =
| FlashPt =
| FlashPtC =
| FlashPt_notes =
| FlashPt_ref =
| AutoignitionPt =
| AutoignitionPtC =
| AutoignitionPt_ref=
| AutoignitionPt_notes=
| ExploLimits =
| TLV =
| TLV-TWA =
| TLV-STEL =
| TLV-C =
| LD50 =
| LDLo =
| LC50 =
| LCLo =
| PEL =
| REL =
| IDLH =
| NIOSH_id =
| NIOSH_ref =
<!-- (data page) -->
| ExternalSDS =
}}
{{Chembox Hazards }} - complete list
GHS reference (e.g. Template:Sigma-Aldrich )
GHS pictograms . Use GHS templates , e.g., ={{GHS01}}{{GHS07}}
GHS signal word ("Danger", "Warning")
GHS hazard statements . Use {{H-phrases }}
GHS precautionary statements . Use {{P-phrases }}
{{NFPA 704 diamond }}:
Health (blue) hazard code (0–4 or -)
Flammability (red) hazard code (0–4 or -)
Instability–reactivity (yellow) hazard code (0–4 or -). Alias: NFPA-R=
Special hazards (white). See {{NFPA 704 diamond }}
Reference for the NFPA fire diamond
Flash point, any text
Temperature, number in C. Can be a range: '50 to 60'. Also _PtF, _PtK. (see: temperatures )
Autoignition point, any text
Temperature, number in C. Can be a range: '50 to 60'. Also _PtF, _PtK. (see: temperatures )
Threshold limit value
Threshold limit value: time-weighted average
Threshold limit value: short-term exposure limit
Threshold limit value: ceiling limit
Lethal dose, 50% (median lethal dose ). Specify species and method (oral/dermal/intravenous ), e.g., 950mg/kg (rat, oral)
Lowest lethal dose
Lethal concentration, 50% (median lethal concentration )
Lowest lethal concentration
Permissible exposure limit
Recommended exposure limit
Immediately dangerous to life or health value
Link to an external safety data sheet
All Related input creates a 'see also' list. It is good practice to use article links.
| Section8 = {{Chembox Related
| Related_ref =
| OtherAnions =
| OtherCations =
| OtherFunction =
| OtherFunction_label =
| OtherCompounds =
}}
{{Chembox Related }} - complete list
Ions
Ions
Label text: "Related {{{OtherFunction_label}}}"
Other compounds
| Section = {{Chembox Supplement
| data page pagename =
}}
{{Chembox Supplement }} - complete list
Set data page name, default is: <PAGENAME> (data page)
{{Chembox
| show_ss_note =
| general_note =
| show_infobox_ref =
<!-- bot maintained fields, do not edit -->
| Verifiedfields =
| verifiedrevid =
| Watchedfields =
}}
{{Chembox Footer }} - (Chembox internal only; parameters entered in main {{Chembox }})
Set '=no' will hide the standard state notice
Allows a general note in the bottom box
Set '=no' will hide the infobox reference notice
Bot maintained
Do not edit, add or remove these fields
Chembox image ordering (
row 1
ImageFile
row 2
ImageFile1
row 3
ImageFileL1
ImageFileR1
row 4
ImageFile2
row 5
ImageFileL2
ImageFileR2
row 6
ImageFile3
row 7
ImageFileL3
ImageFileR3
{{Chembox
| Name =
<!-- Row 1/7 -->
|ImageFile =
|ImageSize =
|ImageAlt =
|ImageCaption =
|ImageName =
<!-- Row 2/7 -->
|ImageFile1 =
|ImageSize1 =
|ImageAlt1 =
|ImageCaption1 =
|ImageName1 =
<!-- Row 3/7 -->
|ImageFileL1 =
|ImageSizeL1 =
|ImageAltL1 =
|ImageCaptionL1 =
|ImageNameL1 =
|ImageFileR1 =
|ImageSizeR1 =
|ImageAltR1 =
|ImageCaptionR1 =
|ImageNameR1 =
|ImageCaptionLR1=
<!-- etc. for Image 2, L2 R2, 3, L3 R3 -->
|ImageCaptionAll=
| <!-- ... (more Chembox parameters) -->
}}
Template:Chembox ECHA Template:Chembox E number
index example
Identifiers
Compounds lbl : commentlbl1 : comment1lbl2 : comment2lbl3 : comment3lbl4 : comment4lbl5 : comment5
lbl: {{#property:P3117}} Lua error in Module:EditAtWikidata at line 29: attempt to index field 'wikibase' (a nil value).
| index_label =
| index1_label =
| index2_label =
| index3_label =
| index4_label =
| index5_label =
| index_comment =
| index1_comment =
| index2_comment =
| index3_comment =
| index4_comment =
| index5_comment =
CASNo
ChEBI
ChEMBL
ChemSpiderID
DrugBank
IUPHAR_ligand
Jmol
KEGG
PubChem
UNII
InChI, InChIKey
SMILES
DTXSID
3DMet
EC_number
RTECS
{{{CASNo|}}} {{{CASNo1|}}} {{{CASNo2|}}}
{{{CASNo3|}}} {{{CASNo4|}}} {{{CASNo5|}}}
{{{ChEBI|}}} {{{ChEBI1|}}} {{{ChEBI2|}}}
{{{ChEBI3|}}} {{{ChEBI4|}}} {{{ChEBI5|}}}
{{{ChEMBL|}}} {{{ChEMBL1|}}} {{{ChEMBL2|}}}
{{{ChEMBL3|}}} {{{ChEMBL4|}}} {{{ChEMBL5|}}}
{{{ChemSpiderID|}}} {{{ChemSpiderID1|}}} {{{ChemSpiderID2|}}}
{{{ChemSpiderID3|}}} {{{ChemSpiderID4|}}} {{{ChemSpiderID5|}}}
{{{DrugBank|}}} {{{DrugBank1|}}} {{{DrugBank2|}}}
{{{DrugBank3|}}} {{{DrugBank4|}}} {{{DrugBank5|}}}
{{{IUPHAR_ligand|}}} {{{IUPHAR_ligand1|}}} {{{IUPHAR_ligand2|}}}
{{{IUPHAR_ligand3|}}} {{{IUPHAR_ligand4|}}} {{{IUPHAR_ligand5|}}}
{{{Jmol|}}} {{{Jmol1|}}} {{{Jmol2|}}}
{{{Jmol3|}}} {{{Jmol4|}}} {{{Jmol5|}}}
{{{KEGG|}}} {{{KEGG1|}}} {{{KEGG2|}}}
{{{KEGG3|}}} {{{KEGG4|}}} {{{KEGG5|}}}
{{{PubChem|}}} {{{PubChem1|}}} {{{PubChem2|}}}
{{{PubChem3|}}} {{{PubChem4|}}} {{{PubChem5|}}}
{{{UNII|}}} {{{UNII1|}}} {{{UNII2|}}} {{{UNII3|}}}
{{{UNII4|}}} {{{UNII5|}}}
{{{InChI|}}}{{{InIKey|}}} {{{InChI1|}}}{{{InIKey1|}}} {{{InChI2|}}}{{{InChIKey2|}}}
{{{InChI3|}}}{{{InChIKey3|}}} {{{InChI4|}}}{{{InChIKey4|}}} {{{InChI5|}}}{{{InChIKey5|}}}
{{{SMILES|}}} {{{SMILES1|}}} {{{SMILES2|}}}
{{{SMILES3|}}} {{{SMILES4|}}} {{{SMILES5|}}}
{{{DTXSID|}}} {{{DTXSID1|}}} {{{DTXSID2|}}}
{{{DTXSID3|}}} {{{DTXSID4|}}} {{{DTXSID5|}}}
{{{3DMet|}}} {{{3DMet1|}}} {{{3DMet2|}}}
{{{3DMet3|}}} {{{3DMet4|}}} {{{3DMet5|}}}
{{{EC_number|}}} {{{EC_number1|}}} {{{EC_number2|}}}
{{{EC_number3|}}} {{{EC_number4|}}} {{{EC_number5|}}}
{{{RTECS|}}} {{{RTECS1|}}} {{{RTECS2|}}}
{{{RTECS3|}}} {{{RTECS4|}}} {{{RTECS5|}}}
Four or less parameters are needed to present temperature data:
|MeltingPt=Decomposes when >|MeltingPtC=50|MeltingPt_ref=<ref>[www.example.com]</ref>|MeltingPt_notes=My notes<ref>[www.chemspider.com]</ref>
Decomposes when > _ 50 °C (122 °F; 323 K) [1] _ My notes[2]
The options for conversion:|MeltingPtC=50|MeltingPtF=50|MeltingPtK=50|MeltingPtC=50 to 70|MeltingPtF=50 to 70|MeltingPtK=50 to 70
| Section = {{Chembox Properties
| MeltingPt =
| MeltingPtC =
| MeltingPtF =
| MeltingPtK =
| MeltingPt_ref =
| MeltingPt_notes =
| BoilingPt =
| BoilingPtC =
| BoilingPtF =
| BoilingPtK =
| BoilingPt_ref =
| BoilingPt_notes =
}}
{{Chembox Properties }} - all temperature parameters
Any text for melting point boiling point
| Section = {{Chembox Hazards
| FlashPt =
| FlashPtC =
| FlashPtF =
| FlashPtK =
| FlashPt_ref =
| FlashPt_notes =
| AutoignitionPt =
| AutoignitionPtC =
| AutoignitionPtF =
| AutoignitionPtK =
| AutoignitionPt_ref =
| AutoignitionPt_notes =
}}
{{Chembox Hazards }} - all temperature parameters
Any text for Flash point autoignition temperature
{{Chembox }}: Reference , preferred use Chembox_ref -- more specific (into Chembox header) {{Chembox Dipole }} -reused Incomplete list
ATC and Drugbank : Parameters |ATC= and |Drugbank= can appear in only one section each:
in |Section1 = {{Chembox Identifiers |Drugbank = ...}}
in |Section2 = {{Chembox Pharamacology |ATCCode = ...}} Hazards: RPhrases (see {{GHS phrases }}) deprecated & abandoned ca. Dec2021 Hazards: SPhrases (see {{GHS phrases }})
Hazards: RSPhrases Hazards: Hazard data page (never documented, unused 2021-12)
§ Replacement R-, S-phrases, EUclass with GHS: completed Preferred alternative parameters Names: PIN_hidden , IUPACName_hidden (not used) Identifiers: EC-number → EC_number
Identifiers: EINECS deprecated, can be used, same as EC_number
Identifiers: CASNos → CASNoOther All eight similar: CASNos , ChEMBLs , ChemSpiderIDs , ChEbIs , InChIs , PubChems , SMILESs , UNIIs PubChem_Ref not usedEINECSCASNO removedExplosive: ExplosiveV → DetonationV Pharma: ATCCode → split over ATCCode_prefix ATCCode_suffix (3 + 4 characters)
Pharma: PregCat → Pregnancy_category
Pharma: PregCat_AU , PregCat_US → Pregnancy_category_AU , Pregnancy_category_US
Pharma: legal_XX → Legal_XX uppercase L Hazards: ExternalMSDS → ExternalSDS
Hazards: NSFA_Ref → NSFA_ref
Hazards: EUIndex removed from template
Hazards: NFPA-O → NFPA-S (NFPA-704 Special, not Other)
Thermodynamics: DeltaHf → DeltaHForm
Thermodynamics: DeltaGf → DeltaGfree
Thermodynamics: DeltaHc → DeltaHCombust Properties: MassRound → MolarMassRound (into regular name pattern)
Properties: ExactMass not available in templatediscussed 2012 Related function: OtherFunctn use OtherFunction
Related function: Function use OtherFunction_label
Related function: OtherCpds use OtherCompounds Parameters deprecated earlier: Section, Section10, ImageStyleN Hazards: EUIndex (unkown history)
Hazards: EUHazardSymbol (unkown history)
By {{Chembox }} and {{Infobox drug }} settings, a CheMoBot checks articles for parameter validation {{cascite}} to the article.
A template like {{cascite}} is added and set by CheMoBot automatically after certain edits. Depending on the earlier data checks, the template will be marked "correct" or "changed" (i.e., to be checked). 'changed' articles are categorized for maintenance.
For example, when parameter |CASNo= is changed in the article, the bot sets |CASNo_Ref={{cascite|changed|??}} initially. See
See also: {{
Cascite }} documentation
Template documentation