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Revision as of 13:56, 21 November 2011 editBeetstra (talk | contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 456726650 of page Halichondrin_B for the Chem/Drugbox validation project (updated: 'StdInChI').← Previous edit Revision as of 13:57, 21 November 2011 edit undoBeetstra (talk | contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{drugbox}} taken from revid 451530164 of page Halofantrine 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
| Watchedfields = changed
| ImageFile = Halichondrin B.svg
| verifiedrevid = 437193696
| ImageSize = 250px
| IUPAC_name = 3-dibutylamino-1--propan-1-ol
| IUPACName = (1''S'',2''S'',2&prime;''S'',3''S'',3a''S'',3a&prime;''S'',5''R'',6''S'',7''S'',7&prime;''S'',7a''S'',7a&prime;''S'',9''S'',12''S'',14''R'',16''R'',18''S'',20''S'',22''R'',26''R'',28''S'',29''S'',30''R'',34''R'',37''S'',39''R'',40''S'',41''R'',43''R'',44''S'')-7,7&prime;,14&prime;&prime;,29&prime;&prime;-tetramethyl-8&prime;&prime;,15&prime;&prime;-dimethylidene-2-(1,3,4-trihydroxybutyl)decahydro-3&prime;''H'',32&prime;&prime;''H''-dispiropyran-5,5&prime;-furopyran-2&prime;,24&prime;&prime;-undecaoxaundecacyclo[32.9.2.1~3,40~.1~3,41~.1~6,9~.1~12,16
| image = Halofantrine.svg
~.0~18,30~.0~20,28~.0~22,26~.0~37,44~.0~39,43~]nonatetracontan]-32&prime;&prime;-one

| IUPACName_hidden=yes
<!--Clinical data-->
| OtherNames =
| tradename =
| Section1 = {{Chembox Identifiers
| Drugs.com = {{drugs.com|CDI|halofantrine}}
| InChI = 1S/C60H86O19/c1-26-13-33-7-9-37-27(2)14-35(65-37)11-12-58-23-46-54(78-58)55-56(72-46)57(79-58)53-38(69-55)10-8-34(67-53)16-48(64)73-52-31(6)51-43(68-42(52)17-39(66-33)30(26)5)19-41-45(71-51)22-60(74-41)24-47-50(77-60)29(4)21-59(76-47)20-28(3)49-44(75-59)18-40(70-49)36(63)15-32(62)25-61/h26,28-29,31-47,49-57,61-63H,2,5,7-25H2,1,3-4,6H3/t26-,28+,29+,31+,32?,33+,34-,35+,36?,37+,38+,39-,40+,41-,42+,43+,44+,45-,46-,47+,49+,50+,51+,52-,53+,54+,55+,56-,57+,58+,59-,60+/m1/s1
| MedlinePlus = a603030
| InChIKey1 = FXNFULJVOQMBCW-CGIYHSFGSA-N
| pregnancy_AU = <!-- A / B1 / B2 / B3 / C / D / X -->
| InChI1 = 1S/C60H86O19/c1-26-13-33-7-9-37-27(2)14-35(65-37)11-12-58-23-46-54(78-58)55-56(72-46)57(79-58)53-38(69-55)10-8-34(67-53)16-48(64)73-52-31(6)51-43(68-42(52)17-39(66-33)30(26)5)19-41-45(71-51)22-60(74-41)24-47-50(77-60)29(4)21-59(76-47)20-28(3)49-44(75-59)18-40(70-49)36(63)15-32(62)25-61/h26,28-29,31-47,49-57,61-63H,2,5,7-25H2,1,3-4,6H3/t26-,28+,29+,31+,32?,33+,34-,35+,36?,37+,38+,39-,40+,41-,42+,43+,44+,45-,46-,47+,49+,50+,51+,52-,53+,54+,55+,56-,57+,58+,59-,60+/m1/s1
| pregnancy_US = <!-- A / B / C / D / X -->
| CASNo =
| legal_AU = <!-- Unscheduled / S2 / S4 / S8 -->
⚫ | PubChem =
| legal_UK = <!-- GSL / P / POM / CD -->
⚫ | ChemSpiderID = 10256208
| legal_US = <!-- OTC / Rx-only -->
⚫ | StdInChIKey = FXNFULJVOQMBCW-CGIYHSFGSA-N
| routes_of_administration = Oral
| SMILES = OCC(O)CC(O)1C2O3(C(C)2O1)C(C)4O%10(C4O3)C%11O%12(C)%13OC(=O)C8CC9O76O5(O(7O6C5)9O8)C

C%15C/C(=C)(CC%14C(C)\C(=C)(C%13O%12C%11O%10)O%14)O%15
<!--Pharmacokinetic data-->
| StdInChI = 1S/C60H86O19/c1-26-13-33-7-9-37-27(2)14-35(65-37)11-12-58-23-46-54(78-58)55-56(72-46)57(79-58)53-38(69-55)10-8-34(67-53)16-48(64)73-52-31(6)51-43(68-42(52)17-39(66-33)30(26)5)19-41-45(71-51)22-60(74-41)24-47-50(77-60)29(4)21-59(76-47)20-28(3)49-44(75-59)18-40(70-49)36(63)15-32(62)25-61/h26,28-29,31-47,49-57,61-63H,2,5,7-25H2,1,3-4,6H3/t26-,28+,29+,31+,32?,33+,34-,35+,36?,37+,38+,39-,40+,41-,42+,43+,44+,45-,46-,47+,49+,50+,51+,52-,53+,54+,55+,56-,57+,58+,59-,60+/m1/s1
| protein_bound = 60 to 70%
}}
| metabolism = ] (]-mediated)
| Section2 = {{Chembox Properties
| elimination_half-life = 6 to 10 days
| C=60|H=86|O=19

| Appearance =
<!--Identifiers-->
| Density =
| CASNo_Ref = {{cascite|correct|CAS}}
| MeltingPt =
| CAS_number = 69756-53-2
| BoilingPt =
| Solubility = | ATC_prefix = P01
| ATC_suffix = BX01
}}
⚫ | PubChem = 37393
| Section3 = {{Chembox Hazards
| DrugBank_Ref = {{drugbankcite|correct|drugbank}}
| MainHazards =
| FlashPt = | DrugBank = DB01218
| ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}}
| Autoignition =
⚫ | ChemSpiderID = 34303
}}
| UNII_Ref = {{fdacite|correct|FDA}}
| UNII = Q2OS4303HZ
| ChEMBL_Ref = {{ebicite|correct|EBI}}
| ChEMBL = 1107

<!--Chemical data-->
| C=26 | H=30 | Cl=2 | F=3 | N=1 | O=1
| molecular_weight = 500.423 g/mol
| smiles = FC(F)(F)c3ccc2c(cc1c(Cl)cc(Cl)cc1c2c3)C(O)CCN(CCCC)CCCC
| InChI = 1/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3
| InChIKey = FOHHNHSLJDZUGQ-UHFFFAOYAC
| StdInChI_Ref = {{stdinchicite|correct|chemspider}}
| StdInChI = 1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3
| StdInChIKey_Ref = {{stdinchicite|correct|chemspider}}
⚫ | StdInChIKey = FOHHNHSLJDZUGQ-UHFFFAOYSA-N
}} }}

Revision as of 13:57, 21 November 2011

This page contains a copy of the infobox ({{drugbox}}) taken from revid 451530164 of page Halofantrine with values updated to verified values.
WikiProject Chemicals/Chembox validation/VerifiedDataSandbox
Clinical data
AHFS/Drugs.comConsumer Drug Information
MedlinePlusa603030
Routes of
administration		Oral
ATC code
Pharmacokinetic data
Protein binding60 to 70%
MetabolismHepatic (CYP3A4-mediated)
Elimination half-life6 to 10 days
Identifiers
IUPAC name
  • 3-dibutylamino-1--propan-1-ol
CAS Number
PubChem CID
DrugBank
ChemSpider
UNII
ChEMBL
Chemical and physical data
FormulaC26H30Cl2F3NO
Molar mass500.423 g/mol g·mol
3D model (JSmol)
SMILES
  • FC(F)(F)c3ccc2c(cc1c(Cl)cc(Cl)cc1c2c3)C(O)CCN(CCCC)CCCC
InChI
  • InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3
  • Key:FOHHNHSLJDZUGQ-UHFFFAOYSA-N
  (verify)