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

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Revision as of 12:57, 15 February 2012 editBeetstra (talk \| contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 474344817 of page Tabun_(nerve_agent) for the Chem/Drugbox validation project (updated: 'ChEMBL', 'CASNo').← Previous edit		Revision as of 12:58, 15 February 2012 edit undoBeetstra (talk \| contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 475247487 of page Crystal_violet for the Chem/Drugbox validation project (updated: 'DrugBank').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
	\| verifiedrevid = ~~417192414~~		\| verifiedrevid = 460108792
			\| ImageFile = Methyl Violet 10B.png
	\| Name = Tabun
			\| ImageSize = 244
	\| ImageFile1 = GA-3D-balls-by-AHRLS-2011.png
			\| ImageName = Kekulé, skeletal formula of a crystal violet minor tautomer
	\| ImageSize1=200px
			\| IUPACName = Tris(4-(dimethylamino)phenyl)methylium chloride{{Citation needed\|date = June 2011}}
	\| ImageFile2 = Tabun-2D-skeletal-by-AHRLS.png
			\| OtherNames = Aniline violet{{Citation needed\|date = June 2011}}<br />
	\| ImageSize2=200px
			Basic violet 3<br />
	\| IUPACName = Ethyl ''N'',''N''-Dimethylphosphoramidocyanidate
			Baszol Violet 57L{{Citation needed\|date = June 2011}}<br />
	\| OtherNames = GA; Ethyl dimethylphosphoramidocyanidate; Dimethylaminoethoxy-cyanophosphine oxide; Dimethylamidoethoxyphosphoryl cyanide; Ethyl dimethylaminocyanophosphonate; Ethyl ester of dimethylphosphoroamidocyanidic acid; Ethyl phosphorodimethylamidocyanidate; Cyanodimethylaminoethoxyphosphine oxide; Dimethylaminoethodycyanophosphine oxide; EA1205
			Brilliant Violet 58{{Citation needed\|date = June 2011}}<br />
			Hexamethyl-''p''-rosaniline chloride{{Citation needed\|date = June 2011}}<br />
			Methylrosanilide chloride{{Citation needed\|date = June 2011}}<br />
			Methyl Violet 10B{{Citation needed\|date = June 2011}}<br />
			Methyl Violet 10BNS{{Citation needed\|date = June 2011}}<br />
			Pyoktanin{{Citation needed\|date = June 2011}}<br />
	\| Section1 = {{Chembox Identifiers		\| Section1 = {{Chembox Identifiers
			\| CASNo = 548-62-9
	\| Abbreviations =
	\| ~~ChemSpiderID_Ref~~ = {{~~chemspidercite~~\|correct\|~~chemspider~~}}		\| CASNo_Ref = {{cascite\|correct\|CAS}}
			\| CASOther = <br />{{CAS\|467-63-0}} (base)
	\| ChemSpiderID = 6254
			\| PubChem = 11057
	\| ChEMBL_Ref = {{ebicite\|changed\|EBI}}
			\| PubChem_Ref = {{Pubchemcite\|correct\|pubchem}}
	\| ChEMBL = 446997
			\| PubChemOther = {{PubChemCID\|68050}} (base)
	\| InChI = 1/C5H11N2O2P/c1-4-9-10(8,5-6)7(2)3/h4H2,1-3H3
			\| ChemSpiderID = 10588
	\| InChIKey = PJVJTCIRVMBVIA-UHFFFAOYAG
	\| ~~StdInChI_Ref~~ = {{~~stdinchicite~~\|correct\|chemspider}}		\| ChemSpiderID_Ref = {{chemspidercite\|correct\|chemspider}}
			\| UNII_Ref = {{fdacite\|correct\|FDA}}
	\| StdInChI = 1S/C5H11N2O2P/c1-4-9-10(8,5-6)7(2)3/h4H2,1-3H3
			\| UNII = J4Z741D6O5
	\| StdInChIKey_Ref = {{stdinchicite\|correct\|chemspider}}
			\| EINECS = 208-953-6
	\| StdInChIKey = PJVJTCIRVMBVIA-UHFFFAOYSA-N
			\| UNNumber = 3077
	\| CASNo_Ref = {{cascite\|correct\|??}}
			\| DrugBank_Ref = {{drugbankcite\|changed\|drugbank}}
	\| CASNo = <!-- blanked - oldvalue: 77-81-6 -->
			\| DrugBank = <!-- blanked - oldvalue: DB00406 -->
	\| EINECS =
	\| ~~PubChem~~ =		\| KEGG = D01046
			\| KEGG_Ref = {{keggcite\|correct\|kegg}}
	\| SMILES = N#CP(=O)(OCC)N(C)C
			\| MeSHName = Gentian+violet
	\| InChI =
	\| ~~RTECS~~ =		\| ChEMBL = 64894
			\| ChEMBL_Ref = {{ebicite\|correct\|EBI}}
	\| MeSHName =
			\| RTECS = BO9000000
	\| ChEBI_Ref = {{ebicite\|correct\|EBI}}
			\| Beilstein = 3580948
	\| ChEBI =
			\| ATCCode_prefix = D01
	\| KEGG_Ref = {{keggcite\|correct\|kegg}}
	\| ~~KEGG~~ =		\| ATCCode_suffix = AE02
			\| ATC_Supplemental = {{ATC\|G01\|AX09}}
	\| ATCCode_prefix =
			\| SMILES = .CN(C)c1ccc(cc1)(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C
	\| ATCCode_suffix =
			\| SMILES1 = .CN(C)C1=CC=C(C=C1)(C1=CC=C(C=C1)N(C)C)C1=CC=C(C=C1)N(C)C
	\| ATC_Supplemental =}}
			\| StdInChI = 1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1
			\| StdInChI_Ref = {{stdinchicite\|correct\|chemspider}}
			\| InChI = 1/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1
			\| StdInChIKey = ZXJXZNDDNMQXFV-UHFFFAOYSA-M
			\| StdInChIKey_Ref = {{stdinchicite\|correct\|chemspider}}
			\| InChIKey = ZXJXZNDDNMQXFV-REWHXWOFAV
			}}
	\| Section2 = {{Chembox Properties		\| Section2 = {{Chembox Properties
			\| Formula = {{Chem\|C\|25\|N\|3\|H\|30\|Cl}}
	\| C=5 \| H =11 \| N=2 \| O=2 \| P=1
			\| MolarMass = 407.979 g mol<sup>-1</sup>
	\| Appearance = Colorless to brown liquid
			\| ExactMass = 407.212825682 g mol<sup>-1</sup>
	\| Density = 1.0887 g/cm³ at 25 °C<br />1.102 g/cm³ at 20 °C
	\| MeltingPtC = ~~-50~~		\| MeltingPtC = 205
			}}
	\| BoilingPtC = 247.5
			\| Section3 = {{Chembox Hazards
	\| Solubility = 9.8 g/100 g at 25 °C <br /> 7.2 g/100 g at 20 °C
			\| GHSPictograms = {{GHS corrosion}} {{GHS exclamation mark}} {{GHS health hazard}} {{GHS environment}}
	\| SolubleOther =
			\| GHSSignalWord = '''DANGER'''
	\| Solvent =
			\| HPhrases = {{H-phrases\|302\|318\|351\|410}}
	\| LogP =
			\| PPhrases = {{P-phrases\|273\|280\|305+351+338\|501}}
	\| VaporPressure = 0.07 mmHg (9 Pa)
			\| EUIndex = 612-204-00-2
	\| HenryConstant =
			\| EUClass = {{Hazchem Xn}} {{Hazchem N}}
	\| AtmosphericOHRateConstant =
			\| RPhrases = {{R22}}, {{R40}}, {{R41}}, {{R50/53}}
	\| pKa =
			\| SPhrases = {{S2}}, {{S26}}, {{S36/37/39}}, {{S46}}, {{S60}}, {{S61}}
	\| pKb = }}
			\| LD50 = 1.2 g/kg (oral, mice)</br>
	\| Section5 = {{Chembox Pharmacology
			1.0 g/kg (oral, rats)<ref>{{citation \| last1=Hodge \| first1=H.C. \| last2=Indra \| first2=J. \| last3=Drobeck \| first3=H.P. \| last4=Duprey \| first4=L.P. \| last5=Tainter \| first5=M.L. \| year=1972 \| title= Acute oral toxicity of methylrosaniline chloride \| volume=22 \| pages=1–5 \| doi=10.1016/0041-008X(72)90219-0 \| journal=Toxicology and Applied Pharmacology \| pmid=5034986 \| issue=1 }}</ref>
	\| AdminRoutes =
			}}
	\| Bioavail =
	\| Metabolism =
	\| HalfLife =
	\| ProteinBound =
	\| Excretion =
	\| Legal_status =
	\| Legal_US =
	\| Legal_UK =
	\| Legal_AU =
	\| Legal_CA =
	\| PregCat =
	\| PregCat_AU =
	\| PregCat_US = }}
	\| Section7 = {{Chembox Hazards
	\| ExternalMSDS =
	\| EUClass =
	\| EUIndex =
	\| MainHazards = Highly Toxic. Fires involving this chemical may result in the formation of ]
	\| NFPA-H = 4
	\| NFPA-F = 2
	\| NFPA-R = 1
	\| NFPA-O =
	\| RPhrases =
	\| SPhrases =
	\| RSPhrases =
	\| FlashPt = 78 °C
	\| Autoignition =
	\| ExploLimits =
	\| LD50 =
	\| PEL = }}
	\| Section8 = {{Chembox Related
	\| OtherAnions =
	\| OtherCations =
	\| OtherFunctn =
	\| Function =
	\| OtherCpds = }}
	}}		}}

Revision as of 12:58, 15 February 2012

This page contains a copy of the infobox ({{chembox}}) taken from revid 475247487 of page Crystal_violet with values updated to verified values.

WikiProject Chemicals/Chembox validation/VerifiedDataSandbox
Names

IUPAC name Tris(4-(dimethylamino)phenyl)methylium chloride
Other names Aniline violet Basic violet 3 Baszol Violet 57L Brilliant Violet 58 Hexamethyl-p-rosaniline chloride Methylrosanilide chloride Methyl Violet 10B Methyl Violet 10BNS Pyoktanin
Identifiers
CAS Number	548-62-9
3D model (JSmol)	Interactive image Interactive image
Beilstein Reference	3580948
ChEMBL	ChEMBL64894
ChemSpider	10588
EC Number	208-953-6
KEGG	D01046
MeSH	Gentian+violet
PubChem CID	11057 CID 68050 from PubChem (base)
RTECS number	BO9000000
UNII	J4Z741D6O5
UN number	3077
InChI InChI=1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1Key: ZXJXZNDDNMQXFV-UHFFFAOYSA-M InChI=1/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1Key: ZXJXZNDDNMQXFV-REWHXWOFAV
SMILES .CN(C)c1ccc(cc1)(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C .CN(C)C1=CC=C(C=C1)(C1=CC=C(C=C1)N(C)C)C1=CC=C(C=C1)N(C)C
Properties
Chemical formula	C ₂₅N ₃H ₃₀Cl
Molar mass	407.979 g mol
Melting point	205 °C (401 °F; 478 K)
Hazards
GHS labelling:
Pictograms
Signal word	Danger
Hazard statements	H302, H318, H351, H410
Precautionary statements	P273, P280, P305+P351+P338, P501
Lethal dose or concentration (LD, LC):
LD₅₀ (median dose)	1.2 g/kg (oral, mice) 1.0 g/kg (oral, rats)
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

Hodge, H.C.; Indra, J.; Drobeck, H.P.; Duprey, L.P.; Tainter, M.L. (1972), "Acute oral toxicity of methylrosaniline chloride", Toxicology and Applied Pharmacology, 22 (1): 1–5, doi:10.1016/0041-008X(72)90219-0, PMID 5034986