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Revision as of 14:03, 16 November 2011 editBeetstra (talk | contribs)Edit filter managers, Administrators172,081 edits Saving copy of the {{chembox}} taken from revid 460940101 of page Carbophenothion for the Chem/Drugbox validation project (updated: 'ChEBI').← Previous edit Revision as of 15:24, 16 November 2011 edit undoBeetstra (talk | contribs)Edit filter managers, Administrators172,081 edits Saving copy of the {{drugbox}} taken from revid 460953303 of page Tigecycline 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|drugbox}}) taken from revid of page ] with values updated to verified values.}}
{{Chembox {{Drugbox
| Verifiedfields = changed | Verifiedfields = changed
| verifiedrevid = 460939012 | verifiedrevid = 420196232
| IUPAC_name = ''N''--4,7-''bis''(dimethylamino)-1,10a,12-trihydroxy-8,10,11-trioxo-5,5a,6,6a,7,8,9,10,10a,11-decahydrotetracen-2-yl]-2-(''tert''-butylamino)acetamide
| Name = Carbophenothion
| ImageFile =Carbophenothion.svg | image = Tigecycline structure.svg

| ImageSize =
<!--Clinical data-->
| IUPACName = ''S''-4-chlorophenylthiomethyl O,O-diethyl phosphorodithioate<ref name="sitem">{{cite web|url=http://sitem.herts.ac.uk/aeru/footprint/en/Reports/120.htm|title=Chemical report|publisher=University of Hertfordshire|location=UK|accessdate=October 28, 2011}}</ref>
| tradename = Tygacil
| SystematicName = ''S''-<nowiki>methyl] O,O-diethyl phosphorodithioate</nowiki><ref name="sitem"/>
| Drugs.com = {{drugs.com|monograph|tigecycline}}
| OtherNames =Stauffer R 1303
| pregnancy_AU = D
| Section1 = {{Chembox Identifiers
| pregnancy_US = D
| Abbreviations =
| CASNo = 786-19-6 | legal_AU = S4
| legal_US = Rx-only
| CASNo_Ref = {{cascite|correct|CAS}}
| routes_of_administration = IV only
| EINECS = 212-324-1

| EINECSCASNO =
<!--Pharmacokinetic data-->
| ChEMBL_Ref = {{ebicite|changed|EBI}}
| bioavailability = NA
| ChEMBL = 452866
| protein_bound = 71-89%
| metabolism = not metabolised
| elimination_half-life = 42.4 hours
| excretion = 59% biliary, 33% ]

<!--Identifiers-->
| CASNo_Ref = {{cascite|correct|CAS}}
| CAS_number_Ref = {{cascite|correct|??}}
| CAS_number = 220620-09-7
| ATC_prefix = J01
| ATC_suffix = AA12
| PubChem = 5282044
| DrugBank_Ref = {{drugbankcite|correct|drugbank}}
| DrugBank = DB00560
| ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}}
| ChemSpiderID = 10482314
| UNII_Ref = {{fdacite|correct|FDA}}
| UNII = 70JE2N95KR
| KEGG_Ref = {{keggcite|correct|kegg}}
| KEGG = D01079
| ChEBI_Ref = {{ebicite|changed|EBI}}
| ChEBI = 149836
| ChEMBL_Ref = {{ebicite|correct|EBI}}
| ChEMBL = 376140

<!--Chemical data-->
| C=29 | H=39 | N=5 | O=8
| molecular_weight = 585.65 g/mol
| smiles = CC(C)(C)NCC(=O)Nc1cc(c2C3C4(N(C)C)C(\O)=C(\C(N)=O)C(=O)4(O)C(/O)=C3/C(=O)c2c1O)N(C)C
| InChI = 1/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1
| InChIKey = FPZLLRFZJZRHSY-HJYUBDRYBF
| StdInChI_Ref = {{stdinchicite|correct|chemspider}} | StdInChI_Ref = {{stdinchicite|correct|chemspider}}
| StdInChI = 1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1
| StdInChI = 1S/C11H16ClO2PS3/c1-3-13-15(16,14-4-2)18-9-17-11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3
| StdInChIKey_Ref = {{stdinchicite|correct|chemspider}} | StdInChIKey_Ref = {{stdinchicite|correct|chemspider}}
| StdInChIKey = VEDTXTNSFWUXGQ-UHFFFAOYSA-N | StdInChIKey = FPZLLRFZJZRHSY-HJYUBDRYSA-N
| synonyms = <small>''N''--2-(''tert''-butylamino)acetamide</small>
| PubChem = 13081
| ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}}
| ChemSpiderID = 12536
| UNII_Ref = {{fdacite|correct|FDA}}
| UNII = 998NGA2Q61
| SMILES = Clc1ccc(SCSP(=S)(OCC)OCC)cc1
| InChI = 1S/C11H16ClO2PS3/c1-3-13-15(16,14-4-2)18-9-17-11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3
| RTECS =
| MeSHName =
| ChEBI_Ref = {{ebicite|changed|EBI}}
| ChEBI = <!-- blanked - oldvalue: 554299 -->
| KEGG_Ref = {{keggcite|correct|kegg}}
| KEGG =
| ATCCode_prefix =
| ATCCode_suffix =
| ATC_Supplemental =
}}
| Section2 = {{Chembox Properties
| C=11|H=16|Cl=1|O=2|P=1|S=3
| Appearance =
| Density =
| MeltingPt =
| Melting_notes =
| BoilingPt =
| Boiling_notes =
| Solubility = Insoluble
| SolubleOther =
| Solvent =
| LogP =
| VaporPressure =
| HenryConstant =
| AtmosphericOHRateConstant =
| pKa =
| pKb =
}}
| Section7 = {{Chembox Hazards
| GHSPictograms = {{GHS02}} {{GHS06}} {{GHS environment}}
| ExternalMSDS =
| EUClass =
| EUIndex =
| MainHazards =
| NFPA-H =
| NFPA-F =
| NFPA-R =
| NFPA-O =
| RPhrases = {{R11}} {{R24/25}} {{R38}} {{R50/53}} {{R65}} {{R67}}<ref name="chemicalbook">{{cite web|url=http://www.chemicalbook.com/ProductChemicalPropertiesCB3252912_EN.htm|title=Chemicalbook product entry|accessdate=June 24, 2011}}</ref>
| SPhrases = {{S28}} {{S36/37}} {{S45}} {{S60}} {{S61}} {{S62}}<ref name="chemicalbook" />
| RSPhrases =
| FlashPt = {{convert|-18|C|F}}
| Autoignition =
| ExploLimits =
| LD50 =
| PEL =
}}
| Section8 = {{Chembox Related
| OtherAnions =
| OtherCations =
| OtherFunctn =
| Function =
| OtherCpds =
}}
}} }}

Revision as of 15:24, 16 November 2011

This page contains a copy of the infobox ({{drugbox}}) taken from revid 460953303 of page Tigecycline with values updated to verified values.
WikiProject Chemicals/Chembox validation/VerifiedDataSandbox
Clinical data
Trade namesTygacil
Other namesN--2-(tert-butylamino)acetamide
AHFS/Drugs.comMonograph
Pregnancy
category
  • AU: D
Routes of
administration		IV only
ATC code
Legal status
Legal status
Pharmacokinetic data
BioavailabilityNA
Protein binding71-89%
Metabolismnot metabolised
Elimination half-life42.4 hours
Excretion59% biliary, 33% renal
Identifiers
IUPAC name
  • N--4,7-bis(dimethylamino)-1,10a,12-trihydroxy-8,10,11-trioxo-5,5a,6,6a,7,8,9,10,10a,11-decahydrotetracen-2-yl]-2-(tert-butylamino)acetamide
CAS Number
PubChem CID
DrugBank
ChemSpider
UNII
KEGG
ChEBI
ChEMBL
Chemical and physical data
FormulaC29H39N5O8
Molar mass585.65 g/mol g·mol
3D model (JSmol)
SMILES
  • CC(C)(C)NCC(=O)Nc1cc(c2C3C4(N(C)C)C(\O)=C(\C(N)=O)C(=O)4(O)C(/O)=C3/C(=O)c2c1O)N(C)C
InChI
  • InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1
  • Key:FPZLLRFZJZRHSY-HJYUBDRYSA-N
  (what is this?)  (verify)
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