User:DePiep/d:chem

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v t e Chembox development (talk central, overview, sandboxes, testcases) WT:CHEMISTRY WT:CHEMICALS
`/sandbox:` {{Cbox}} · e · d · src {{Ident}} · e · d · src {{Props}} · e · d · src {{Struct}} · e · src {{Explo}} · e · src {{Thermo}} · e · src {{Pharma}} · e · src {{Hazards}} · e · src {{Related}} · e · src {{Suppl}} · e · src {{Footer}} · e · src {{header}} · e · src Chembox/sandbox (edit · t · history · diff · links · /test · Source · e · t · hist · links · /subpages · /doc · /doc edit · Module:no) cat:Chembox templates · TPU cat:tracking cats: tracked params · unk params · wd trackings testcases: Template:Chembox/testcases -- General /testcases2 -- Identifiers /testcases3 -- All parameters used /testcases4 -- Long names; show/hide /testcases5 -- Indexes /testcases6 -- per (full) section; Thermo, Explosive /testcases7images /testcases8 -- Pharma -- ATC code, pregnancy, legal, preg cat, PLLR, pharmakinetics /testcases9 -- Properties — molecular formula, molar mass, /testcases10 -- Hazards — LD50, NIOSH, GHS /testcases11 -- Structure, datapage (/ 11 has ... 11/(data page)), styles; container_only /testcases12 -- General (tc page) /testcases_(set) -- (set) subsections /testcases_wd -- wd /testcases15 -- test bot templates RC recent changes Chembox+Drugbox templates · Chembox articles WP:CHEMVAL: bot: Settings.css · Settings/sandbox · {{cascite}} External site using Chembox: http://www.cheminfo.org/wikipedia/ cheminfo.org module:TemplatePar · Template:Chembox templatePar/formatPreviewMessage Infobox drug/sandbox (edit · t · history · diff · links · /test · Source · e · t · hist · links · /subpages · /doc · /doc edit) `Purge`

wd

Chembox Identifiers/sandbox (edit · t · history · diff · links · /test · Source · e · t · hist · links · /subpages · /doc · /doc edit)

Chembox CASNo/sandbox (edit · t · history · diff · links · /test · Source · e · t · hist · links · /subpages · /doc · /doc edit)

Chembox CASNo/format/sandbox (edit · t · history · diff · links · /test · Source · e · t · hist · links · /subpages · /doc · /doc edit)

Template:Chembox/testcases wd

carbon monoxide

d:data model

User:DePiep/sandbox1 - ChemComps and WD

↓ can be a (Xor-list: one only)

chemical compound (Q11173) Chemical compound

chemical element (Q21150812) Chemical element

ion (Q36496) Ion

...

instance of (P31) that class of which this subject is a particular example and member; different from P279 (subclass of); for example: K2 is an instance of mountain; volcano is a subclass of mountain (and an instance of volcanic landform) = isa
subclass of (P279) this item is a subclass (subset) of that item; all instances of this item are instances of that item; different from P31 (instance of), e.g.: volcano is a subclass of mountain (and an instance of volcanic landform); K2 is an instance of mountain

Lists: d:Wikidata:WikiProject Chemistry

d:P231 type statistics (CAS number)

P662 PubChem CID

d:Glossary d:Wikidata:Glossary#Basic terms

Types

c/p 10:59, 29 January 2017 (UTC) from WD, Types statistics. 359 rows.

Accepted	Type	Usage
Yes	chemical compound (Q11173)	69763
Yes	medication (Q12140)	2186
Yes	intermetallic (Q428069)	669
Yes	carboxylic acid (Q134856)	245
Yes	monoclonal antibody (Q422248)	242
Yes	insecticide (Q181322)	217
Yes	herbicide (Q178266)	198
Yes	biopharmaceutical (Q679692)	175
Yes	fungicide (Q193237)	163
Yes	metabolite (Q407595)	110
Yes	alkyne (Q159226)	101
Yes	aldehydes (Q101497)	95
Yes	chemical substance (Q79529)	64
Yes	enzyme (Q8047)	53
Yes	polymer (Q81163)	44
Yes	excipient (Q902638)	38
Yes	disaccharide (Q173600)	35
Yes	polysaccharide (Q134219)	34
No	chemical element (Q11344)	33
Yes	carbohydrate (Q11358)	30
Yes	mixture (Q169336)	28
Yes	cation (Q326277)	26
Yes	diene (Q192678)	25
Yes	ester (Q101487)	22
Yes	group of isomeric entities (Q15711994)	22
Yes	anion (Q107968)	21
Yes	alcohols (Q156)	20
Yes	acidity regulator (Q898753)	18
Yes	organic compound (Q174211)	17
Yes	food coloring (Q753009)	15
Yes	ion (Q36496)	15
Yes	thickener (Q911138)	12
Yes	acaricide (Q416014)	11
Yes	mineral (Q7946)	11
Yes	pigment (Q161179)	11
Yes	drug (Q8386)	10
Yes	beta blocker (Q816759)	10
Yes	flavour enhancer (Q898745)	10
Yes	glucan (Q416796)	10
Yes	aldohexose (Q1077067)	10
Yes	alkane (Q41581)	9
Yes	chloride ion (Q108200)	8
Yes	oxide (Q50690)	8
Yes	amyl alcohol (Q248797)	7
Yes	salt (Q12370)	7
Yes	aldopentose (Q23015685)	7
Yes	homopolymer (Q499932)	6
Yes	food additive (Q189567)	6
Yes	aromatic hydrocarbon (Q230731)	6
Yes	fluoride ion (Q407350)	6
No	occupational carcinogen (Q21074597)	6
No	isotope (Q25276)	6
Yes	(Q1226512)	6
Yes	antibiotic (Q12187)	6
Yes	rodenticide (Q924146)	6
Yes	blister agent (Q662959)	5
Yes	trisaccharide (Q421360)	5
Yes	ester of sorbitan (Q15847997)	5
Yes	protein (Q8054)	5
Yes	hormone (Q11364)	5
Yes	higher alkanes (Q409829)	5
Yes	racemate (Q467717)	5
Yes	ketohexose (Q1616877)	5
Yes	inorganic compound (Q190065)	4
Yes	organochlorine compound (Q426809)	4
Yes	butanol (Q663902)	4
Yes	chlorophyll (Q43177)	4
Yes	alkaloid (Q70702)	4
Yes	heptose (Q424182)	4
Yes	hydrocarbon (Q43648)	4
Yes	pyrethrin (Q282970)	4
Yes	silanes (Q2476769)	4
Yes	simple substance (Q2512777)	4
Yes	tetrose (Q414128)	3
No	kanamycin (extract) (Q421951)	3
Yes	terpinene (Q424891)	3
Yes	gangliosides (Q419287)	3
Yes	Androstenedione (Q25114203)	3
Yes	trichlorophenol (Q23016296)	3
Yes	mitomycins (Q417625)	3
Yes	oxoacid (Q497173)	3
Yes	thyroid hormone (Q422106)	3
Yes	opioid (Q427523)	3
Yes	alpha hydroxy acid (Q413302)	3
Yes	tartaric acid (Q194322)	3
Yes	hexane-2,5-diol (Q27158159)	3
Yes	isotopic compound (Q22332141)	3
Yes	plant growth regulator (Q408245)	3
Yes	monobromophenol (Q926864)	3
Yes	diol (Q421916)	3
Yes	pentane (Q2799651)	3
Yes	aldose (Q409079)	3
Yes	dichlorobenzene (Q1209403)	3
Yes	hydrate (Q462174)	3
No	flammable solid (Q21073024)	3
Yes	tolualdehydes (Q2439424)	3
Yes	neurotoxin (Q407752)	3
Yes	alditol (Q4625944)	3
Yes	eosin (Q422637)	2
Yes	sulfonylurea (Q418776)	2
Yes	glycoside (Q192639)	2
Yes	hexose (Q339725)	2
Yes	nitrogen mustard (Q414004)	2
Yes	vitamin (Q34956)	2
Yes	7,7-dimethyl-2-methylenebicyclo[2.2.1]heptane (Q24715140)	2
Yes	zeatin (Q2276562)	2
Yes	volatile compound (Q22981361)	2
Yes	ketopentose (Q23015676)	2
Yes	polar aprotic solvent (Q27949284)	2
Yes	tetrasaccharide (Q419827)	2
Yes	quaternary ammonium cation (Q420401)	2
No	acetone peroxide (Q329022)	2
Yes	neuraminidase inhibitor (Q425196)	2
Yes	stilbene (Q26990366)	2
Yes	butyraldoxime (Q27077659)	2
Yes	D-glucopyranose (Q23905964)	2
Yes	meprodine (Q3221490)	2
Yes	organic acid anhydride (Q423118)	2
Yes	cis vernolic acid (Q28531277)	2
Yes	copolymer (Q421281)	2
Yes	lactide (Q421313)	2
Yes	pesticide (Q131656)	2
Yes	streptogramins (Q739867)	2
No	combustible powder (Q21073023)	2
Yes	DL-lysine (Q178430)	2
Yes	antibody (Q79460)	2
Yes	amino acid (Q8066)	2
Yes	amine (Q167198)	2
Yes	1,2-dichloroethene (Q161475)	2
Yes	inositol (Q407997)	2
Yes	vasicine (Q15427948)	2
Yes	antiviral drug (Q846227)	2
Yes	vitamin E (Q141180)	2
Yes	dioxin (Q13424590)	2
Yes	mineral acid (Q408683)	2
Yes	silicon-hydrogen compound (Q7515021)	2
Yes	triose (Q408699)	2
Yes	flame retardant (Q902863)	2
Yes	(RS)-nornicotine (Q907939)	2
Yes	ketose (Q409108)	2
Yes	muscle relaxant (Q1225289)	2
Yes	aromatic alcohol (Q9148474)	2
Yes	terphenyls (Q411489)	2
Yes	acid (Q11158)	2
No	isotope of californium (Q1088652)	2
Yes	allene (Q411369)	2
Yes	sulfate ester (Q1072576)	2
Yes	polyatomic ion (Q1064242)	2
Yes	ethers (Q103230)	2
Yes	α-phellandrene (Q19606345)	2
No	Class IIIB combustible liquid (Q21009059)	2
Yes	xylidine (Q413719)	2
Yes	fulvenes (Q21004545)	2
Yes	glucose (Q37525)	2
Yes	alloy (Q37756)	2
Yes	botulinum toxin group (Q208413)	2
Yes	polybrominated diphenyl ether (Q205944)	2
Yes	butane (Q5130692)	2
Yes	small interfering RNA (Q203221)	2
Yes	solution (Q5447188)	2
Yes	vitamin A (Q18225)	2
Yes	(±)-3-carene (Q19414)	2
Yes	heterocyclic compound (Q193430)	2
Yes	amatoxin (Q412598)	2
Yes	surfactant (Q191154)	2
Yes	protein synthesis inhibitor (Q7251505)	2
No	MDMA (Q69488)	2
Yes	glycol (Q6985085)	2
Yes	polyol (Q415812)	1
Yes	phenylpropanoid (Q417181)	1
Yes	ligases (Q410221)	1
Yes	thromboxane (Q412212)	1
Yes	quinone (Q412382)	1
Yes	hydroxyethyl starch (Q415775)	1
Yes	phosphide (Q411835)	1
No	Wikimedia disambiguation page (Q4167410)	1
Yes	tropolone (Q416558)	1
Yes	azine (Q414894)	1
Yes	metallocene (Q413676)	1
Yes	cycloalkene (Q413343)	1
Yes	sodium laureth sulfate (Q412561)	1
Yes	sesquioxide (Q414433)	1
No	isotope of hydrogen (Q466603)	1
Yes	alkene (Q81406)	1
Yes	argiotoxin (Q4789594)	1
Yes	polyketide (Q516751)	1
Yes	glycol ethers (Q53844)	1
No	flammable liquid (Q5457310)	1
Yes	(+/-)-gepefrine (Q5548658)	1
Yes	antiparasitic (Q581102)	1
Yes	lactone (Q59078)	1
Yes	pyrimidone (Q7263606)	1
Yes	crude drug (Q735160)	1
No	Semi-flexible rod polymer (Q7449300)	1
Yes	valinol (Q7911716)	1
No	ammonium magnesium phosphate (Q473562)	1
No	sedimentary rock (Q82480)	1
Yes	gemstone (Q83437)	1
Yes	substance of very high concern (Q898866)	1
Yes	immunostimulant (Q901656)	1
Yes	heteroarene (Q907447)	1
Yes	fuller's earth (Q910799)	1
Yes	octylphenol ethoxylates (Q9361641)	1
Yes	antispasmodic (Q93978)	1
Yes	chlorofluorocarbon (Q960800)	1
Yes	unsaturated hydrocarbon (Q965478)	1
Yes	aristolochic acids (Q424210)	1
Yes	triazine (Q419563)	1
Yes	ionone (Q420409)	1
Yes	branched-chain amino acid (Q420726)	1
Yes	terpineol (Q420786)	1
No	protein complex (Q420927)	1
Yes	dicarboxylic acid (Q422050)	1
Yes	cardiac glycoside (Q422238)	1
Yes	phenethylamine (Q422693)	1
Yes	carbamate (Q422899)	1
Yes	metalloprotein (Q423350)	1
Yes	leukotriene (Q424190)	1
Yes	β-lactam (Q41873)	1
Yes	1,2,3,4,5,6-hexachlorocyclohexane (Q424459)	1
Yes	flavone (Q424525)	1
Yes	metalloproteinase (Q425402)	1
Yes	hydroxide salt (Q425597)	1
Yes	terpenoids (Q426694)	1
No	oil (Q42962)	1
Yes	crystal (Q43533)	1
Yes	pinacols (Q4362942)	1
Yes	3-iodo-DL-tyrosine (Q4634151)	1
No	nanomaterial (Q967847)	1
Yes	emulsion (Q187634)	1
Yes	plant hormone (Q192949)	1
Yes	dextrin (Q191978)	1
Yes	carotenoid (Q191907)	1
Yes	carotene (Q190156)	1
Yes	heparin (Q190016)	1
Yes	glycoalkaloid (Q1898388)	1
Yes	dye (Q189720)	1
Yes	cycloalkane (Q188862)	1
Yes	hallucinogen (Q194270)	1
Yes	local anesthetic (Q1868462)	1
No	radical (Q185056)	1
Yes	diaminotoluene (Q18351604)	1
Yes	nitrate ion (Q182168)	1
Yes	(+/-)-hydroxybupropion (Q18206601)	1
Yes	DL-glutamic acid (Q181136)	1
Yes	mononitrotoluene (Q1800935)	1
Yes	steroid (Q177911)	1
Yes	monohydric alcohol (Q19790488)	1
Yes	aromatic compound (Q19834818)	1
Yes	quinazolinones (Q2013529)	1
Yes	sultone (Q204947)	1
Yes	pristinamycins (Q20650192)	1
Yes	latrunculin (Q2076164)	1
Yes	2-hydroxyglutaric acid (Q209412)	1
Yes	organic peroxide (Q20986117)	1
Yes	coumarin (Q20986771)	1
No	Class IB flammable liquid (Q21009055)	1
No	Class II combustible liquid (Q21009057)	1
No	Class IIIA combustible liquid (Q21009058)	1
No	flammable gas (Q21073026)	1
Yes	acetate (Q212527)	1
No	material (Q214609)	1
Yes	antioxidant (Q133948)	1
Yes	acyl chloride (Q1035584)	1
Yes	hydroxy acid (Q10528967)	1
Yes	hair conditioner (Q1056607)	1
No	volcanic glass (Q107749)	1
Yes	base (Q11193)	1
No	gas (Q11432)	1
Yes	pheophytins (Q115237)	1
Yes	alkanol (Q11685431)	1
Yes	nicotine (Q12144)	1
Yes	Diketopyrrolopyrrole dye (Q1225292)	1
Yes	aromatic carboxylic acid (Q12597599)	1
Yes	borane (Q127611)	1
Yes	explosive chemicals (Q12870)	1
Yes	silenes (Q1306351)	1
Yes	smoke (Q130768)	1
Yes	organic compound, having C-P covalent bound (Q2182492)	1
No	isotope of cobalt (Q1372202)	1
Yes	allotrope of phosphorus (Q14714096)	1
Yes	pentene (Q151353)	1
Yes	ethanol (Q153)	1
Yes	o-aminoazotoluene (Q15726118)	1
Yes	dinitrotoluene (Q15806031)	1
Yes	silicic acids (Q16524585)	1
No	trademark (Q167270)	1
Yes	pheromone (Q167377)	1
Yes	monoprotic acid (Q16965132)	1
Yes	ketone (Q170744)	1
Yes	methylamine (Q17189838)	1
Yes	sulfate ion (Q172290)	1
Yes	analgesic (Q173235)	1
No	group or class of chemical substances (Q17339814)	1
Yes	chloroformate (Q2746231)	1
Yes	perillaldehyde (Q3117895)	1
Yes	androstane (Q2846975)	1
Yes	primary alcohol (Q2832210)	1
Yes	3-hydroxyisobutyric acid (Q2823215)	1
Yes	4,5-dehydropipecolic acid (Q27982916)	1
Yes	polar protic solvent (Q27949287)	1
Yes	double salt (Q277629)	1
No	food ingredient (Q27643250)	1
Yes	toluidine (Q312373)	1
Yes	preservative (Q274579)	1
Yes	azobenzene (Q27444428)	1
No	slag (Q271768)	1
Yes	14-methylhexadecanoic acid (Q27158141)	1
Yes	3-octanol (Q27154917)	1
Yes	aminothiophenols (Q27131674)	1
Yes	diisopropylnaphthalene (Q27121616)	1
Yes	bromoaniline (Q27120791)	1
Yes	fumonisin (Q3268331)	1
Yes	oxyanion (Q3269344)	1
Yes	gibberellins (Q331818)	1
Yes	non-polar solvent (Q3489679)	1
Yes	N-methylproline (Q3596761)	1
Yes	polypeptide antibiotic (Q3818190)	1
Yes	gasoline (Q39558)	1
No	mineral supergroup (Q3977918)	1
Yes	phenol (Q407142)	1
Yes	cofactor (Q407280)	1
Yes	superacid (Q407364)	1
Yes	iodide ion (Q407654)	1
Yes	imide (Q407944)	1
Yes	thiouracil (Q409332)	1
Yes	calicheamicin (Q409744)	1
Yes	alkyl hypochlorite (Q24175015)	1
Yes	mitotic inhibitor (Q21864308)	1
Yes	3-(2-{4-[3-(Trifluormethyl)phenyl]-1-piperazinyl}ethyl)-5,5a,6,7,8,8a-hexahydrocyclopenta[3,4]pyrrolo[2,1-c][1,2,4]triazol (Q22075869)	1
Yes	2-phenylchromane flavonoid (Q222174)	1
Yes	stress hormone (Q2355954)	1
Yes	DL-3-O-methyldopa (Q23570653)	1
Yes	aldaric acid (Q2365017)	1
Yes	N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]-2-propenamide (Q23766508)	1
Yes	DL-propoxyphene (Q23766565)	1
Yes	coordination complex (Q238156)	1
Yes	metanicotine (Q23819686)	1
Yes	3,5-stilbenediol (Q23820208)	1
Yes	N-piperidyl-3,4-methylenedioxycinnamoylamide (Q23823893)	1
Yes	diethylstilbestrol diphosphate (Q23928152)	1
Yes	DL-pantoic acid (Q2396216)	1
Yes	alkanolamine (Q2415654)	1
Yes	conhydrine (Q409921)	1
Yes	carbide (Q241906)	1
No	Krall (Q242140)	1
No	mineral series (Q24241569)	1
Yes	amphetamines (Q2445303)	1
Yes	sulfonic acid (Q250437)	1
Yes	1-p-menthene-8-thiol (Q26220987)	1
Yes	organometallic compound (Q2642710)	1
Yes	chlorobenzotrifluoride (Q26707675)	1
Yes	4-[(4-aminophenyl)diazenyl]benzenesulfonic acid (Q26840855)	1
Yes	aminobenzotrifluorides (Q26931405)	1
Yes	3-phenyl-2-propen-1-ol (Q27102249)	1
Yes	(RS)-coclaurine (Q27103066)	1
Yes	anethole (Q27105777)	1
Yes	homoserine (Q27113920)	1
Yes	nitrobenzyl alcohol (Q27120733)	1

tracking categories

Category:Wikidata tracking categories

Category:Chemical compounds and Wikidata

Compounds, Wikidata item (QID):

~~Category:Chemical compound in Wikidata~~ --trivial.

Category:Chemical compound not in Wikidata

Category:Chemical compound by local QID for Wikidata

Category:Chemical compound (indexed) by local QID for Wikidata -- ix 1–5

localQID same as item-QID: use PETSCAN (trivial, but exensive)

Compounds, CAS number:

~~Category:CAS number from Wikidata~~ -- Trivial?

~~Category:CAS number local same as Wikidata~~ -- Trivial edit

Category:CAS number not in Wikidata -- could be: ~~no item or~~ no CASnr in item or no CASnr in localQID-item

Category:CAS number (indexed) not in Wikidata -- no CASnr in QID1to5 item

Category:CAS number different from Wikidata --

To edit. (localValue is used)

Category:CAS number (indexed) different from Wikidata --

1–5. To edit. (localValue is used)

in subtpl CAS

just one cat per CAS (could be triv)
CAS reacts to the item, natural or set local. does not know what one

wdCAS no

loc yes Category:CAS local value only!

loc no Category:CAS not local not from wd(nocat) -- no datarow so does not categorise (Chembox)

wdCAS yes

loc yes, equal Category:CAS from wd loc=/TRIVIAL (edit is triv)

loc yes, diff Category:wd-CAS is not local-CAS!!

loc no Category:CAS from wd loc0/TRIVIAL

tools

{{#property:P123|[[Category:not in Wikidata]]}} BBC radio program

{{#property:P36|from=Q183}} mw on this

{{Tracks Wikidata}}

{{Uses Wikidata}}

{{Wikidata property}}

{{#invoke:Wd|function}} {{Wikidata}} {{Wd}}
{{#invoke:WikidataIB|function}}

{{EditAtWikidata}}
{{EditOnWikidata}}
{{Q}}

Category:Wikidata templates (77)

| data72     = <includeonly><div style="text-align: right;">[[[d:Special:EntityPage/{{Wikidata|label|raw}}|edit on Wikidata]]]</div></includeonly>
| rowclass72 = noprint

→ edit on Wikidata

Carbon monoxide: Q2025 → 630-08-0

Estradiol: Q422416 → 50-28-2

Properties

b.p. = boiling point (P2102)

P	descr	note
CAS Registry Number (P231)	identifier for a chemical substance or compound per Chemical Abstract Service's Registry database
PubChem CID (P662)	identifier from database of chemical molecules and their activities in biological assays (Compound ID number)
InChI (P234)	International Chemical Identifier
InChIKey (P235)	a hashed version of the full standard InChI
canonical SMILES (P233)	Simplified Molecular Input Line Entry Specification (canonical format)
ChEMBL ID (P592)	identifier from a chemical database of bioactive molecules with drug-like properties
ChEBI ID (P683)	identifier from database and ontology of molecular entities focused on 'small' chemical compounds
ChemSpider ID (P661)	identifier in a free chemical database, owned by the Royal Society of Chemistry
KEGG ID (P665)	identifier from databases dealing with genomes, enzymatic pathways, and biological chemicals
UNII (P652)	identifier issued by the FDA / Unique Ingredient Identifier
Reaxys registry number (P1579)	identifier for chemical substance in Reaxys
DrugBank ID (P715)	identifier in the bioinformatics and cheminformatics database from the University of Alberta
has part(s) (P527)	part of this subject; inverse property of "part of" (P361). See also "has parts of the class" (P2670).
ECHA Substance Infocard ID (P2566)	identifier of a chemical substance used by the European Chemicals Agency (ECHA)	not an ID
E number (P628)	number for food additives that are legal in the European Union	not an ID