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Revision as of 13:14, 24 November 2011 editBeetstra (talk | contribs)Edit filter managers, Administrators172,081 edits Saving copy of the {{chembox}} taken from revid 432156544 of page Myclobutanil for the Chem/Drugbox validation project (updated: 'ChemSpiderID', 'StdInChI', 'StdInChIKey').← Previous edit Latest revision as of 14:25, 29 January 2022 edit undo119.246.116.98 (talk)No edit summary 
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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
| verifiedrevid = 477001424
| Verifiedfields = changed
| IUPAC_name = 2-Oxo-<small>L</small>-threo-hexono-1,4-lactone-2,3-enediol<br />''or''<br />(''R'')-3,4-dihydroxy-5-((''S'')- 1,2-dihydroxyethyl)furan-2(5''H'')-one
| Watchedfields = changed
| ImageFile = Systhane.svg | image = L-Ascorbic_acid.svg
| width = 200px
| ImageFile_Ref = {{chemboximage|correct|??}}
| image2 = Ascorbic-acid-from-xtal-1997-3D-balls.png
| ImageSize = 244
| width2 = 200px
| ImageName = Kekulé, skeletal formula of myclobutanil

| PIN = 2-''p''-Chlorophenyl-2-(1''H''-1,2,4-triazol-1-ylmethyl)hexanenitrile{{Citation needed|date = May 2011}}
<!--Clinical data-->
| SystematicName = 2-(4-Chlorophenyl)-2-(1''H-1,2,4-triazol-1-ylmethyl)hexanenitrile{{Citation needed|date = May 2011}}
| Drugs.com = {{drugs.com|MTM|vitamin_c}}
| OtherNames = 2-(4-Chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile{{Citation needed|date = May 2011}}
| licence_EU = <!-- EMEA requires brand name -->
| Section1 = {{Chembox Identifiers
| licence_US = <!-- FDA may use generic name -->
| CASNo = 88671-89-0
| pregnancy_AU = <!-- A / B1 / B2 / B3 / C / D / X -->
| CASNo_Ref = {{cascite|correct|CAS}}
| pregnancy_US = <!-- A / B / C / D / X -->
| PubChem = 6336
| pregnancy_category = A
| PubChem_Ref = {{Pubchemcite|correct|pubchem}}
| legal_AU = <!-- Unscheduled / S2 / S3 / S4 / S5 / S6 / S7 / S8 / S9 -->
| PubChem1 = 11077077
| legal_CA = <!-- / Schedule I, II, III, IV, V, VI, VII, VIII -->
| PubChem1_Comment = <small>(2''R'')</small>
| legal_UK = <!-- GSL / P / POM / CD / Class A, B, C -->
| PubChem1_Ref = {{pubchemcite|correct|pubchem}}
| legal_US = <!-- OTC / Rx-only / Schedule I, II, III, IV, V -->
| PubChem2 = 38989055
| legal_status = general public availability
| PubChem2_Ref = {{pubchemcite|correct|pubchem}}
| routes_of_administration = oral
| PubChem2_Comment = <small>(2''S'')</small>

| ChemSpiderID = 9252226
<!--Pharmacokinetic data-->
| ChemSpiderID_Ref = {{chemspidercite|changed|chemspider}}
| bioavailability = rapid & complete
| ChemSpiderID1 = 9252226
| protein_bound = negligible
| ChemSpiderID1_Ref = {{chemspidercite|correct|chemspider}}
| elimination_half-life = varies according to plasma concentration <!-- can be 30 min to weeks, depending on body stores -->
| ChemSpiderID1_Comment = <small>(2''R'')</small>
| EINECS = 410-400-0 | excretion = renal

| UNNumber = 3077
<!--Identifiers-->
| KEGG = C18477
| KEGG_Ref = {{keggcite|changed|kegg}} | CASNo_Ref = {{cascite|correct|CAS}}
| CAS_number_Ref = {{cascite|correct|??}}
| MeSHName = Systhane
| RTECS = XZ5257000 | CAS_number = 50-81-7
| Beilstein = 7138849 | ATC_prefix = A
| ATC_suffix = 11G
| SMILES = CCCCC(Cn1cncn1)(C#N)c1ccc(Cl)cc1
| ChEBI_Ref = {{ebicite|correct|EBI}}
| StdInChI = 1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3/t15-/m0/s1
| ChEBI = 29073
| StdInChI_Ref = {{stdinchicite|correct|chemspider}}
| PubChem = 5785
| StdInChIKey = HZJKXKUJVSEEFU-HNNXBMFYSA-N
| StdInChIKey_Ref = {{stdinchicite|correct|chemspider}} | DrugBank_Ref = {{drugbankcite|correct|drugbank}}
| DrugBank = DB00126
}}
| ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}}
| Section2 = {{Chembox Properties
| ChemSpiderID = 10189562
| C=15|H=17|N=4|Cl=1
| NIAID_ChemDB = 002072
| ExactMass = 288.114174271 g mol<sup>-1</sup>
| UNII_Ref = {{fdacite|correct|FDA}}
| Appearance = Pale, yellow, translucent crystals
| UNII = PQ6CK8PD0R
| MeltingPtCL = 63
| KEGG_Ref = {{keggcite|correct|kegg}}
| MeltingPtCH = 68
| BoilingPtCL = 202 | KEGG = D00018
| ChEMBL_Ref = {{ebicite|correct|EBI}}
| BoilingPtCH = 208
| ChEMBL = 196
| Boiling_notes = at 130 Pa

| Solubility = 142 mg dm<sup>-3</sup>
<!--Chemical data-->
}}
| chemical_formula =
| Section3 = {{Chembox Hazards
| C=6 | H=7 | O=6
| GHSPictograms = {{GHS exclamation mark}} {{GHS health hazard}} {{GHS environment}}
| molecular_weight = 176.12 g/]
| GHSSignalWord = Warning
| smiles = C((1C(=C(C(=O)O1)O)O)O)O
| HPhrases = {{H-phrases|302|319|361|411}}
| InChI = 1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
| PPhrases = {{P-phrases|273|281|305+351+338}}
| StdInChI_Ref = {{stdinchicite|correct|chemspider}}
| EUClass = {{Hazchem Xn}} {{Hazchem N}}
| StdInChI = 1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
| RPhrases = {{R22}}, {{R36}}, {{R51/53}}, {{R63}}
| StdInChIKey_Ref = {{stdinchicite|correct|chemspider}}
| SPhrases = {{S36/37}}, {{S46}}, {{S61}}
| StdInChIKey = CIWBSHSKHKDKBQ-JLAZNSOCSA-N
| NFPA-H = 2
| synonyms = <small>L</small>-ascorbic acid
| NFPA-F = 1
| NFPA-R = 0 | density = 1.694
| melting_point = 190
| FlashPt = >100 °C
| boiling_point = 553
}}
| verifiedrevid = 396509008
}} }}

Latest revision as of 14:25, 29 January 2022

This page contains a copy of the infobox ({{drugbox}}) taken from revid 477243833 of page Vitamin_C with values updated to verified values.
WikiProject Chemicals/Chembox validation/VerifiedDataSandbox
Clinical data
Other namesL-ascorbic acid
AHFS/Drugs.comMultum Consumer Information
Pregnancy
category
  • A
Routes of
administration		oral
ATC code
Legal status
Legal status
  • general public availability
Pharmacokinetic data
Bioavailabilityrapid & complete
Protein bindingnegligible
Elimination half-lifevaries according to plasma concentration
Excretionrenal
Identifiers
IUPAC name
  • 2-Oxo-L-threo-hexono-1,4-lactone-2,3-enediol
    or
    (R)-3,4-dihydroxy-5-((S)- 1,2-dihydroxyethyl)furan-2(5H)-one
CAS Number
PubChem CID
DrugBank
ChemSpider
UNII
KEGG
ChEBI
ChEMBL
NIAID ChemDB
Chemical and physical data
FormulaC6H7O6
Molar mass176.12 g/mole g·mol
3D model (JSmol)
Density1.694 g/cm
Melting point190 °C (374 °F)
Boiling point553 °C (1,027 °F)
SMILES
  • C((1C(=C(C(=O)O1)O)O)O)O
InChI
  • InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
  • Key:CIWBSHSKHKDKBQ-JLAZNSOCSA-N
  (verify)
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