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Revision as of 12:23, 15 February 2012 editBeetstra (talk \| contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 474025431 of page Benzoyl_peroxide for the Chem/Drugbox validation project (updated: 'ChEMBL').← Previous edit		Revision as of 12:24, 15 February 2012 edit undoBeetstra (talk \| contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 474003222 of page Ursolic_acid for the Chem/Drugbox validation project (updated: '').Next edit →
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	{{ambox \| text = This page contains a copy of the infobox ({{tl\|chembox}}) taken from revid of page ] with values updated to verified values.}}		{{ambox \| text = This page contains a copy of the infobox ({{tl\|chembox}}) taken from revid of page ] with values updated to verified values.}}
	{{chembox		{{chembox
	\| Verifiedfields = changed		\| Verifiedfields = changed
			\| Watchedfields = changed
	\| verifiedrevid = ~~456481140~~		\| verifiedrevid = 441366398
	\| ImageFile_Ref = {{chemboximage\|correct\|??}}
			\| Name = Ursolic acid
	\| ImageFile = ~~Benzoyl-peroxide~~.svg		\| ImageFile = Ursolic acid.svg
⚫	\| ImageName = ~~Skeletal formula~~
			\| ImageSize = 250px
	\| ImageFile1 = Benzoyl-peroxide-3D-balls.png
		⚫	\| ImageName =
	\| ImageName1 = Ball-and-stick model
			\| IUPACName = (1''S'',2''R'',4a''S'',6a''R'',6a''S'',6b''R'',8a''R'',10''S'',12a''R'',14b''S'')-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1''H''-picene-4a-carboxylic acid<ref name="pubchem">{{PubChem\|64945}}</ref>
	\| IUPACName = dibenzoyl peroxide
			\| OtherNames = Prunol, Malol, ''beta''-Ursolic acid, NSC4060, CCRIS 7123, TOS-BB-0966, 3-''beta''-hydroxyurs-12-en-28-oic acid<ref name="pubchem"/>
	\| OtherNames = benzoyl peroxide
	\| Section1 = {{Chembox Identifiers		\| Section1 = {{Chembox Identifiers
		⚫	\| PubChem = 64945
	\| ~~UNII_Ref~~ = {{~~fdacite~~\|correct\|~~FDA~~}}		\| ChEMBL_Ref = {{ebicite\|correct\|EBI}}
	\| UNII = W9WZN9A0GM
			\| ChEMBL = 169
	\| ~~ChEMBL_Ref~~ = {{ebicite\|changed\|EBI}}		\| ChEBI_Ref = {{ebicite\|changed\|EBI}}
	\| ChEMBL = <!-- blanked - oldvalue: 1200370 -->
			\| ChEBI = 9908
	\| KEGG_Ref = {{keggcite\|correct\|kegg}}
			\| SMILES = O=C(O)54(/C3=C/C1(CC21(C)CC(O)C2(C)C)(C)3(C)CC4)(C)(C)CC5
	\| KEGG = D03093
		⚫	\| ChemSpiderID_Ref = {{chemspidercite\|correct\|chemspider}}
	\| InChI=1/C14H10O4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H
		⚫	\| ChemSpiderID = 58472
	\| InChIKey = OMPJBNCRMGITSC-UHFFFAOYAV
			\| InChI = 1/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
	\| SMILES = c1ccc(cc1)C(=O)OOC(=O)c2ccccc2
			\| InChIKey = WCGUUGGRBIKTOS-GPOJBZKABB
	\| StdInChI_Ref = {{stdinchicite\|correct\|chemspider}}		\| StdInChI_Ref = {{stdinchicite\|correct\|chemspider}}
			\| StdInChI = 1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
	\| StdInChI = 1S/C14H10O4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H
	\| StdInChIKey_Ref = {{stdinchicite\|correct\|chemspider}}		\| StdInChIKey_Ref = {{stdinchicite\|correct\|chemspider}}
	\| StdInChIKey = ~~OMPJBNCRMGITSC~~-~~UHFFFAOYSA~~-N		\| StdInChIKey = WCGUUGGRBIKTOS-GPOJBZKASA-N
	\| CASNo = 94-36-0		\| CASNo = 77-52-1
	\| CASNo_Ref = {{cascite\|correct\|CAS}}		\| CASNo_Ref = {{cascite\|correct\|CAS}}
	\| ~~EC-number~~ = ~~202-327-6~~		\| RTECS =
⚫	\| ChemSpiderID_Ref = {{chemspidercite\|correct\|chemspider}}
⚫	\| ChemSpiderID = ~~6919~~
⚫	\| PubChem = ~~7187~~
	\| ATCCode_prefix = D10
	\| ATCCode_suffix = AE01
	\| ATC_Supplemental = {{ATCvet\|D11\|AX90}}
	\| RTECS = DM8575000
	\| SMILES uygyhkjj
	}}		}}
	\| Section2 = {{Chembox Properties		\| Section2 = {{Chembox Properties
	\| C=14\|H=10 \|O=4		\| C=30\|H=48\|O=3
	\| ~~MolarMass~~ = ~~242.23 g/mol~~		\| Appearance =
	\| ~~Appearance~~ = ~~colourless~~ ~~solid~~		\| Density =
			\| Solubility =
	\| Density = 1.334 g/cm<sup>3</sup>
	\| MeltingPt = ~~103–105 °C decomp.~~		\| MeltingPt =
	\| ~~Solubility~~ = ~~poor~~		\| BoilingPt =
		⚫	\| pKa =
		⚫	\| pKb =
			\| Viscosity =
	}}		}}
	\| ~~Section5~~ = {{Chembox ~~Pharmacology~~		\| Section3 = {{Chembox Structure
	\| ~~AdminRoutes~~ = ~~topical~~		\| MolShape =
	\| ~~Bioavail~~ =		\| Coordination =
	\| ~~Metabolism~~ =		\| CrystalStruct =
	\| ~~HalfLife~~ =		\| Dipole =
	\| ProteinBound =
	\| Excretion =
	\| Legal_status =
	\| Legal_US = OTC
	\| Legal_UK =
	\| Legal_AU =
	\| Legal_CA =
	\| PregCat =
	\| PregCat_AU =
	\| PregCat_US = C
	\| Licence_US = Benzoyl+peroxide
	}}		}}
	\| Section7 = {{Chembox Hazards		\| Section7 = {{Chembox Hazards
	\| ~~EUIndex~~ = ~~617-008-00-0~~		\| ExternalMSDS =
			\| MainHazards =
	\| EUClass = Explosive ('''E''')<br/>Irritant ('''Xi''')
			\| FlashPt =
	\| RPhrases = {{R3}}, {{R7}}, {{R36}}, {{R43}}
			\| RPhrases =
	\| SPhrases = {{S2}}, {{S3/7}}, {{S14}}, {{S36/37/39}}
	\| ~~NFPA-H~~ = 3		\| SPhrases =
			}}
⚫	\| ~~NFPA-F~~ = 1
			\| Section8 = {{Chembox Related
⚫	\| ~~NFPA-R~~ = 3
	\| ~~NFPA-O~~ = ox		\| OtherAnions =
	\| ~~Autoignition~~ = ~~80 °C~~		\| OtherCations =
			\| OtherCpds =
	}}		}}
	}}		}}

Revision as of 12:24, 15 February 2012

This page contains a copy of the infobox ({{chembox}}) taken from revid 474003222 of page Ursolic_acid with values updated to verified values.

Ursolic acid
Names

IUPAC name (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Other names Prunol, Malol, beta-Ursolic acid, NSC4060, CCRIS 7123, TOS-BB-0966, 3-beta-hydroxyurs-12-en-28-oic acid
Identifiers
CAS Number	77-52-1
3D model (JSmol)	Interactive image
ChEBI	CHEBI:9908
ChEMBL	ChEMBL169
ChemSpider	58472
PubChem CID	64945
InChI InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1Key: WCGUUGGRBIKTOS-GPOJBZKASA-N InChI=1/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1Key: WCGUUGGRBIKTOS-GPOJBZKABB
SMILES O=C(O)54(/C3=C/C1(CC21(C)CC(O)C2(C)C)(C)3(C)CC4)(C)(C)CC5
Properties
Chemical formula	C₃₀H₄₈O₃
Molar mass	456.711 g·mol
Except where otherwise noted, data are given for materials in their standard state (at 25 °C , 100 kPa). N verify (what is ?) Infobox references

Tracking categories (test):

SizeSet

Chemical compound

^ CID 64945 from PubChem