Misplaced Pages:WikiProject Chemicals/Chembox validation/VerifiedDataSandbox: Difference between revisions

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Revision as of 17:42, 16 February 2012 editBeetstra (talk \| contribs)Edit filter managers, Administrators172,084 edits Saving copy of the {{chembox}} taken from revid 456501852 of page 3,4,5-Tri-O-galloylquinic_acid for the Chem/Drugbox validation project (updated: 'CASNo').← Previous edit		Revision as of 17:42, 16 February 2012 edit undoBeetstra (talk \| contribs)Edit filter managers, Administrators172,084 edits Saving copy of the {{chembox}} taken from revid 429541013 of page 3,4-(Methylenedioxyphenyl)-1-propanone 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 = 413119197
	\| Verifiedfields = changed
			\| ImageFile = 3,4-(Methylenedioxyphenyl)-1-propanone.svg
⚫	\| verifiedrevid = ~~456500695~~
		⚫	\| ImageSize =
	\| Name = 3,4,5-Tri-''O''-galloylquinic acid
			\| IUPACName = 3,4-methylenedioxy-phenyl-1-propanone
	\| ImageFile = 3,4,5-Tri-O-galloylquinic acid.png
			\| OtherNames =
⚫	\| ImageSize = ~~200px~~
		⚫	\| Section1 = {{ Chembox Identifiers
	\| ImageName = Chemical structure of 3,4,5-tri-O-galloylquinic acid
			\| Abbreviations =
	\| ImageAlt = Chemical structure of 3,4,5-tri-O-galloylquinic acid
	\| IUPACName = (1''S'',3''R'',4''S'',5''R'')-1-Hydroxy-3,4,5-tris((3,4,5-trihydroxybenzoyl)oxy)cyclohexanecarboxylic acid
	\| OtherNames = TGQA<br>(3''R'',5''R'')-1-Hydroxy-3,4,5-tris(3,4,5-trihydroxyphenylcarbonyloxy)cyclohexanecarboxylic acid
⚫	\|Section1= {{Chembox Identifiers
	\| ChemSpiderID_Ref = {{chemspidercite\|correct\|chemspider}}		\| ChemSpiderID_Ref = {{chemspidercite\|correct\|chemspider}}
	\| ChemSpiderID = ~~23171208~~		\| ChemSpiderID = 86372
			\| InChI = 1/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h3-5H,2,6H2,1H3
	\| InChI = 1S/C28H24O18/c29-12-1-9(2-13(30)20(12)35)24(38)44-18-7-28(43,27(41)42)8-19(45-25(39)10-3-14(31)21(36)15(32)4-10)23(18)46-26(40)11-5-16(33)22(37)17(34)6-11/h1-6,18-19,23,29-37,43H,7-8H2,(H,41,42)/t18-,19-,23-,28+/m1/s1
	\| InChIKey = ~~PEOHIPMSHPWYAQ~~-~~LGFATHPOBS~~		\| InChIKey = RVBJGSPBFIUTTR-UHFFFAOYAB
			\| SMILES1 = O=C(c1ccc2OCOc2c1)CC
	\| SMILES1 = c1c(c(c(cc1C(=O)O2((C(C2)(O)C(=O)O)OC(=O)c3cc(c(c(c3)O)O)O)OC(=O)c4cc(c(c(c4)O)O)O)O)O)O
		⚫	\| ChEMBL_Ref = {{ebicite\|correct\|EBI}}
		⚫	\| ChEMBL = 453952
	\| StdInChI_Ref = {{stdinchicite\|correct\|chemspider}}		\| StdInChI_Ref = {{stdinchicite\|correct\|chemspider}}
			\| StdInChI = 1S/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h3-5H,2,6H2,1H3
	\| StdInChI = 1S/C28H24O18/c29-12-1-9(2-13(30)20(12)35)24(38)44-18-7-28(43,27(41)42)8-19(45-25(39)10-3-14(31)21(36)15(32)4-10)23(18)46-26(40)11-5-16(33)22(37)17(34)6-11/h1-6,18-19,23,29-37,43H,7-8H2,(H,41,42)/t18-,19-,23-,28+/m1/s1
	\| StdInChIKey_Ref = {{stdinchicite\|correct\|chemspider}}		\| StdInChIKey_Ref = {{stdinchicite\|correct\|chemspider}}
	\| StdInChIKey = ~~PEOHIPMSHPWYAQ~~-~~LGFATHPOSA~~-N		\| StdInChIKey = RVBJGSPBFIUTTR-UHFFFAOYSA-N
			\| CASNo =
	\| InChIKey1 = PEOHIPMSHPWYAQ-LGFATHPOSA-N
		⚫	\| PubChem =
	\| CASNo = <!-- blanked - oldvalue: 99745-62-7 -->
			\| SMILES = CCC(=O)c1ccc2c(c1)OCO2 }}
	\| CASNo_Ref = {{cascite\|changed\|??}}=
		⚫	\| Section2 = {{ Chembox Properties
	\| CASOther =
			\| Formula = C<sub>10</sub>H<sub>10</sub>O<sub>3</sub>
⚫	\| ChEMBL_Ref = {{ebicite\|correct\|EBI}}
			\| MolarMass = 178.185 g/mol
⚫	\| ChEMBL = ~~310527~~
		⚫	\| Appearance =
⚫	\| PubChem = ~~127406~~
			\| Density =
	\| SMILES = O1(C(O)=O)C(OC(C2=CC(O)=C(O)C(O)=C2)=O)(OC(C3=CC(O)=C(O)C(O)=C3)=O)(OC(C4=CC(O)=C(O)C(O)=C4)=O)C1
	\| ~~InChI~~ =		\| MeltingPt =
	\| ~~MeSHName~~ =		\| BoilingPt =
		⚫	\| Solubility = }}
	}}
⚫	\|Section2= {{Chembox Properties
	\| C=28\|H=24\|O=18
	\| ExactMass = 648.096264 u
⚫	\| Appearance =
	\| Density = 1.98g/cm<sup>3</sup>
	\| MeltingPt = <!-- °C -->
	\| BoilingPt = 1114.4 °C @ 760mmHg
⚫	\| Solubility =
	}}
	\|Section3= {{Chembox Hazards
	\| FlashPt = 364.6
	}}
	}}		}}

Revision as of 17:42, 16 February 2012

This page contains a copy of the infobox ({{chembox}}) taken from revid 429541013 of page 3,4-(Methylenedioxyphenyl)-1-propanone with values updated to verified values.

WikiProject Chemicals/Chembox validation/VerifiedDataSandbox
Names

IUPAC name 3,4-methylenedioxy-phenyl-1-propanone
Identifiers
3D model (JSmol)	Interactive image Interactive image
ChEMBL	ChEMBL453952
ChemSpider	86372
InChI InChI=1S/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h3-5H,2,6H2,1H3Key: RVBJGSPBFIUTTR-UHFFFAOYSA-N InChI=1/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h3-5H,2,6H2,1H3Key: RVBJGSPBFIUTTR-UHFFFAOYAB
SMILES CCC(=O)c1ccc2c(c1)OCO2 O=C(c1ccc2OCOc2c1)CC
Properties
Chemical formula	C₁₀H₁₀O₃
Molar mass	178.185 g/mol
Except where otherwise noted, data are given for materials in their standard state (at 25 °C , 100 kPa). Y verify (what is ?) Infobox references

Chemical compound