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Revision as of 19:56, 16 February 2012 editBeetstra (talk \| contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 476124538 of page Acetyl-CoA for the Chem/Drugbox validation project (updated: '').← Previous edit		Revision as of 19:57, 16 February 2012 edit undoBeetstra (talk \| contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 473754783 of page Acetylacetone 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
	\| verifiedrevid = ~~464364280~~		\| verifiedrevid = 443366220
	\| ImageFile = ~~Acetyl-CoA-2D~~.~~svg~~		\| ImageFile = AcacH.png
	\| ImageSize = ~~320~~		\| ImageSize = 260px
			\| ImageName = Skeletal structures of both tautomers
	\| ~~ImageFile2~~ = ~~Acetyl~~-~~CoA~~-3D-balls.png		\| ImageFileL1 = Acetylacetone-enol-3D-balls.png
	\| ImageSize2 = 320
			\| ImageSizeL1 = 130px
	\| IUPACName =
			\| ImageNameL1 = Ball-and-stick model of the enol tautomer
⚫	\| OtherNames =
			\| ImageFileR1 = Acetylacetone-keto-3D-balls.png
⚫	\| Section1 = {{Chembox Identifiers
			\| ImageSizeR1 = 130px
	\| InChIKey = ZSLZBFCDCINBPY-ZSJPKINUBJ
			\| ImageNameR1 = Ball-and-stick model of the keto tautomer
	\| InChI = 1/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
			\|IUPACName=Pentane-2,4-dione
	\| SMILES1 = CC(=O)SCCNC(=O)CCNC(=O)(C(C)(C)COP(=O)(O)OP(=O)(O)OC1(((O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
		⚫	\|OtherNames=Hacac
		⚫	\|Section1={{Chembox Identifiers
			\| ChemSpiderID_Ref = {{chemspidercite\|correct\|chemspider}}
		⚫	\| ChemSpiderID = 29001
		⚫	\| KEGG_Ref = {{keggcite\|correct\|kegg}}
			\| KEGG = C15499
			\| InChI = 1/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3
			\| InChIKey = YRKCREAYFQTBPV-UHFFFAOYAO
			\| SMILES1 = CC(=O)CC(=O)C
			\| ChEMBL_Ref = {{ebicite\|correct\|EBI}}
			\| ChEMBL = 191625
	\| StdInChI_Ref = {{stdinchicite\|correct\|chemspider}}		\| StdInChI_Ref = {{stdinchicite\|correct\|chemspider}}
			\| StdInChI = 1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3
	\| StdInChI = 1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
	\| StdInChIKey_Ref = {{stdinchicite\|correct\|chemspider}}		\| StdInChIKey_Ref = {{stdinchicite\|correct\|chemspider}}
	\| StdInChIKey = ~~ZSLZBFCDCINBPY~~-~~ZSJPKINUSA~~-N		\| StdInChIKey = YRKCREAYFQTBPV-UHFFFAOYSA-N
			\| CASNo_Ref = {{cascite\|correct\|CAS}}
	\| CASNo = 72-89-9		\| CASNo=123-54-6
⚫	\| ~~CASNo_Ref~~ = {{~~cascite~~\|correct\|~~CAS~~}}
	\| ~~ChemSpiderID_Ref~~ = {{~~chemspidercite~~\|correct\|~~chemspider~~}}		\| UNII_Ref = {{fdacite\|correct\|FDA}}
			\| UNII = 46R950BP4J
⚫	\| ChemSpiderID=~~392413~~
	\| PubChem = 444493
	\| ChEBI_Ref = {{ebicite\|correct\|EBI}}		\| ChEBI_Ref = {{ebicite\|correct\|EBI}}
	\| ChEBI = ~~15351~~		\| ChEBI = 14750
			\| SMILES = O=C(C)CC(=O)C
	\| SMILES = O=C(SCCNC(=O)CCNC(=O)(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC3O(n2cnc1c(ncnc12)N)(O)3OP(=O)(O)O)C
	\| MeSHName = Acetyl+Coenzyme+A
⚫	}}
⚫	\| ~~Section2~~ = {{Chembox Properties
⚫	\| Formula = C<sub>23</sub>H<sub>~~38</sub>N<sub>7~~</sub>O<sub>~~17</sub>P<sub>3~~</sub>S
⚫	\| MolarMass = ~~809~~.57 g/mol
	\| Appearance =
	\| Density =
	\| MeltingPt =
	\| BoilingPt =
⚫	}}
⚫	\| ~~Section3~~ = {{Chembox Hazards
	\| Solubility =
	\| MainHazards =
	\| FlashPt =
	\| Autoignition =
	}}
	}}		}}
		⚫	\|Section4={{Chembox Properties
		⚫	\|Formula=C<sub>5</sub>H<sub>8</sub>O<sub>2</sub>
		⚫	\|MolarMass=100.13 g/mol
			\|Density=0.98 g/mL
			\|MeltingPt=−23 °C
			\|BoilingPt=140 °C
			\|Solubility=16 g/100 mL
			\|Solvent=Water}
			pKa=9 in water<ref name="Evan's pKa table">Evan's pKa table</ref>
			pKa=13.3 in DMSO<ref name="Evan's pKa table"/>
		⚫	}}
		⚫	\|Section15={{Chembox Hazards
			\|EUClass=Harmful ('''Xn''')
			\|EUIndex=606-029-00-0
			\|NFPA-H=2
			\|NFPA-F=2
			\|NFPA-R=0
			\|RPhrases={{R10}}, {{R22}}
			\|SPhrases={{S2}}, {{S21}}, {{S23}}, {{S24/25}}
			\|FlashPt=34 °C
			\|Autoignition=340 °C
			\|ExploLimits=2.4–11.6%
		⚫	}}
			}

Revision as of 19:57, 16 February 2012

This page contains a copy of the infobox ({{chembox}}) taken from revid 473754783 of page Acetylacetone with values updated to verified values.

{{chembox | verifiedrevid = 443366220 | ImageFile = AcacH.png | ImageSize = 260px | ImageName = Skeletal structures of both tautomers | ImageFileL1 = Acetylacetone-enol-3D-balls.png | ImageSizeL1 = 130px | ImageNameL1 = Ball-and-stick model of the enol tautomer | ImageFileR1 = Acetylacetone-keto-3D-balls.png | ImageSizeR1 = 130px | ImageNameR1 = Ball-and-stick model of the keto tautomer |IUPACName=Pentane-2,4-dione |OtherNames=Hacac |Section1=! colspan=2 style="background: #f8eaba; text-align: center;" |Identifiers

CAS Number