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

< Misplaced Pages:WikiProject Chemicals | Chembox validation Browse history interactively ← Previous edit Next edit →Content deleted Content addedVisual WikitextInline

Revision as of 12:39, 15 February 2012 editBeetstra (talk \| contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{drugbox}} taken from revid 473571622 of page Sodium_stibogluconate for the Chem/Drugbox validation project (updated: 'UNII', 'ChEMBL', 'CAS_number').← Previous edit		Revision as of 12:39, 15 February 2012 edit undoBeetstra (talk \| contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 475367158 of page Bromothymol_blue for the Chem/Drugbox validation project (updated: '').Next edit →
Line 1:		Line 1:
	{{ambox \| text = This page contains a copy of the infobox ({{tl\|~~drugbox~~}}) 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.}}
	{{~~Drugbox~~		{{chembox
		⚫	\| verifiedrevid = 450532577
	\| Verifiedfields = changed
			\|ImageFile=Bromothymol-blue-2D-skeletal.png
⚫	\| verifiedrevid = ~~464404127~~
			\|ImageFile1=Bromothymol-blue-3D-balls.png
	\| IUPAC_name = 2,4:2',4'-O-(oxydistibylidyne)bis
			\|IUPACName=4,4'-(1,1-dioxido-3''H''-2,1-benzoxathiole-3,3-diyl)bis(2-bromo-6-isopropyl-3-methylphenol)
	\| image = Sodium Stibogluconate.png
			\|OtherNames=
	\| width = 300px
			\|Section1={{Chembox Identifiers

		⚫	\| ChemSpiderID_Ref = {{chemspidercite\|correct\|chemspider}}
	<!--Clinical data-->
	\| ~~tradename~~ =		\| ChemSpiderID = 6208
		⚫	\| UNII_Ref = {{fdacite\|correct\|FDA}}
	\| Drugs.com = {{drugs.com\|international\|sodium-stibogluconate}}
			\| UNII = VGU4LM0H96
	\| pregnancy_category =
			\| InChI = 1/C27H28Br2O5S/c1-13(2)17-11-20(15(5)23(28)25(17)30)27(19-9-7-8-10-22(19)35(32,33)34-27)21-12-18(14(3)4)26(31)24(29)16(21)6/h7-14,30-31H,1-6H3
	\| legal_UK = POM
			\| InChIKey = NUHCTOLBWMJMLX-UHFFFAOYAD
	\| legal_status =
	\| routes_of_administration = IV only

	<!--Pharmacokinetic data-->
	\| bioavailability =
	\| metabolism =
	\| excretion =

	<!--Identifiers-->
⚫	\| ~~CAS_number_Ref~~ = {{cascite\|~~changed~~\|??}}
	\| CAS_number = <!-- blanked - oldvalue: 16037-91-5 -->
	\| ATC_prefix = P01
	\| ATC_suffix = CB02
	\| ATC_supplemental = {{ATCvet\|P51\|AB02}}
⚫	\| PubChem = ~~16685683~~
	\| DrugBank_Ref = {{drugbankcite\|correct\|drugbank}}
	\| DrugBank = DB05630
⚫	\| ChemSpiderID_Ref = {{chemspidercite\|correct\|chemspider}}
	\| ChemSpiderID = 21106382
⚫	\| UNII_Ref = {{fdacite\|~~changed~~\|FDA}}
	\| UNII = <!-- blanked - oldvalue: V083S0159D -->
	\| KEGG_Ref = {{keggcite\|correct\|kegg}}
	\| KEGG = D00582
	\| ChEMBL_Ref = {{ebicite\|changed\|EBI}}
	\| ChEMBL = <!-- blanked - oldvalue: 367144 -->
	\| NIAID_ChemDB = 007935

	<!--Chemical data-->
	\| chemical_formula =
	\| C=12 \| H=38 \| Na=3 \| O=26 \| C=2
	\| molecular_weight = 910.9
	\| smiles = ...O=2(O1(=O)OC((O)CO)(O)(O1)C()=O)O((O)(O2)C()=O)(O)CO
	\| InChI = 1/2C6H10O7.3Na.3O.2Sb/c27-1-2(8)3(9)4(10)5(11)6(12)13;;;;;;;;/h22-5,7-8,10H,1H2,(H,12,13);;;;;;;;/q2-2;3+1;;;;2+2/p-2/t2-,3?,4+,5-;2-,3-,4+,5-;;;;;;;;/m11......../s1/rC12H20O17Sb2.3Na/c13-1-3(15)7-5(17)9(11(19)20)27-30(23,25-7)29-31(24)26-8(4(16)2-14)6(18)10(28-31)12(21)22;;;/h3-10,13-18H,1-2H2,(H,19,20)(H,21,22);;;/q;3+1/p-2/t3-,4-,5+,6+,7-,8?,9-,10-;;;/m1.../s1
	\| InChIKey = RTLKTTNTVTVWPV-CIGDLYFHBG
	\| StdInChI_Ref = {{stdinchicite\|correct\|chemspider}}		\| StdInChI_Ref = {{stdinchicite\|correct\|chemspider}}
			\| StdInChI = 1S/C27H28Br2O5S/c1-13(2)17-11-20(15(5)23(28)25(17)30)27(19-9-7-8-10-22(19)35(32,33)34-27)21-12-18(14(3)4)26(31)24(29)16(21)6/h7-14,30-31H,1-6H3
	\| StdInChI = 1S/2C6H10O7.3Na.3O.2Sb/c27-1-2(8)3(9)4(10)5(11)6(12)13;;;;;;;;/h22-5,7-8,10H,1H2,(H,12,13);;;;;;;;/q2-2;3+1;;;;2*+2/p-2/t2-,3?,4+,5-;2-,3-,4+,5-;;;;;;;;/m11......../s1
	\| StdInChIKey_Ref = {{stdinchicite\|correct\|chemspider}}		\| StdInChIKey_Ref = {{stdinchicite\|correct\|chemspider}}
	\| StdInChIKey = ~~RTLKTTNTVTVWPV~~-~~UQCYVGCHSA~~-L		\| StdInChIKey = NUHCTOLBWMJMLX-UHFFFAOYSA-N
			\| CASNo=76-59-5
		⚫	\| CASNo_Ref = {{cascite\|correct\|CAS}}
		⚫	\| PubChem=6450
			\| SMILES = Brc1c(O)c(cc(c1C)C3(OS(=O)(=O)c2ccccc23)c4cc(c(O)c(Br)c4C)C(C)C)C(C)C
			}}
			\|Section2={{Chembox Properties
			\|C=27\|H=28\|Br=2\|O=5\|S=1
			\| Appearance=
			\| Density=1.25 g/cm<sup>3</sup>
			\| MeltingPtC=202
			\| BoilingPt=
			\| Solubility=
			\| pKa = 7.10
			}}
			\|Section3={{Chembox Hazards
			\| MainHazards=
			\| FlashPt=
			\| Autoignition=
			}}
	}}		}}

Revision as of 12:39, 15 February 2012

This page contains a copy of the infobox ({{chembox}}) taken from revid 475367158 of page Bromothymol_blue with values updated to verified values.

WikiProject Chemicals/Chembox validation/VerifiedDataSandbox
Names


IUPAC name 4,4'-(1,1-dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(2-bromo-6-isopropyl-3-methylphenol)
Identifiers
CAS Number	76-59-5
3D model (JSmol)	Interactive image
ChemSpider	6208
PubChem CID	6450
UNII	VGU4LM0H96
InChI InChI=1S/C27H28Br2O5S/c1-13(2)17-11-20(15(5)23(28)25(17)30)27(19-9-7-8-10-22(19)35(32,33)34-27)21-12-18(14(3)4)26(31)24(29)16(21)6/h7-14,30-31H,1-6H3Key: NUHCTOLBWMJMLX-UHFFFAOYSA-N InChI=1/C27H28Br2O5S/c1-13(2)17-11-20(15(5)23(28)25(17)30)27(19-9-7-8-10-22(19)35(32,33)34-27)21-12-18(14(3)4)26(31)24(29)16(21)6/h7-14,30-31H,1-6H3Key: NUHCTOLBWMJMLX-UHFFFAOYAD
SMILES Brc1c(O)c(cc(c1C)C3(OS(=O)(=O)c2ccccc23)c4cc(c(O)c(Br)c4C)C(C)C)C(C)C
Properties
Chemical formula	C₂₇H₂₈Br₂O₅S
Molar mass	624.38 g·mol
Density	1.25 g/cm
Melting point	202 °C (396 °F; 475 K)
Acidity (pK_a)	7.10
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