Basic information
- Standard SMILES
CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O.Cl.Cl- InChIKey
FOGDPGQSHLLYIK-XYQGXRRISA-N- Molecular formula
- C14H26Cl2N2O7
- Average molar mass
- 405.3 g/mol
- Monoisotopic mass
- 404.11170653
Overview
Spectinomycin dihydrochloride is a hydrochloride obtained by combining spectinomycin with two molar equivalents of hydrochloric acid. An antibiotic that is active against gram-negative bacteria and used (as its pentahydrate) to treat gonorrhea. It has a role as an antimicrobial agent and an antibacterial drug. It contains a spectinomycin(2+).
Names & identifiers
- Preferred name
- Spectinomycin Dihydrochloride
- IUPAC
- (1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-one;dihydrochloride
- English name
- Spectinomycin dihydrochloride
- Molecular formula
- C14H24N2O7.2ClH
- Molecular weight
- 405.27
Names & synonyms
Spectinomycin dihydrochloride21736-83-4Spectinomycin hydrochloride anhydrousDTXSID9045429CHEBI:9216DTXCID7025429296JEI210ZNSC-248616RefChem:1098908244-554-3(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-one;dihydrochloride(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-benzo[b]pyrano[2,3-e][1,4]dioxin-4-one dihydrochloride
Show more names
SPECTINOMYCIN HYDROCHLORIDEGentamicin hydrochlorideM 141staniloU-18409AENSC 248616SpectacomycinSPECTINOMYCIN 2HCLSPECTINOMYCIN DIHYDROCSpectinomycin (50mg/ml)
4H-Pyrano[2,3-b][1,4]benzodioxin-4-one,decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-,dihydrochloride, (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-Spectinomycin diHClSpectinomycin (hydrochloride hydrate)C14H26CL2N2O7SR-05000001868Prestwick_106Spectinomycin (dihydrochloride pentahydrate)NCGC00016754-01
Database identifiers
- CAS
21736-83-4- PubChem CID
- 64740
- DTXSID
DTXSID9045429- ChEMBL
CHEMBL3184600- ChEBI
CHEBI:9216- UNII
- 296JEI210Z
- EC Number
- 244-554-3
Properties
Computed structural properties
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 478
Experimental & physicochemical properties
Collision Cross Section174.3 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 194 °C · 194°C
- storage temp.
- 2 · Inert atmosphere,2-8°C
- solubility
- 2 O: · H2O: 50 mg/mL, clear, faintly yellow
- form
- powder
- color
- White to Off-White
- InChIKey
- BIPVCOUVVAMJMZ-CEDDKZKHNA-N
- SMILES
- N([C@H]1[C@H]([C@@H](NC)[C@H](O)[C@@]2([H])O[C@]3([H])O[C@H](C)CC(=O)[C@]3(O)O[C@]12[H])O)C.Cl |&1:1,2,3,6,8,11,14,19,22,r|
- FDA UNII
- 296 JEI210Z · 296JEI210Z
- UNSPSC Code
- 12352207 · 12352207
- NACRES
- 76 · NA.76
- Symbol(GHS)
- 8 · GHS08
- Signal word
- Danger
- Hazard statements
- 334 · H334-H317
- Precautionary statements
- 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P261-P285-P304+P341-P342+P311-P501
- WGK Germany
- 2 · 2
- RTECS
- 7400000 · WG7400000
- F
- 10 · 10
- Storage Class
- 10 · 10 - Combustible liquids
- Toxicity
- 50 · monkey,LD50,oral,500mg/kg (500mg/kg),Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 7, Pg. 100, 1965.
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 1.7% (1 of 59) of reports.
Danger
H317 (94.9%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P321, P333+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 59 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Other Safety Information
IMAP assessments - 4H-Pyrano[2,3-b][1,4]benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, dihydrochloride, [2R-(2.alpha.,4a.beta.,5a.beta.,6.beta.,7.beta.,8.beta.,9.alpha.,9a.alpha.,10a.beta.)]-: Environment tier I assessment
Hazard Classes and CategoriesSkin Sens. 1 (94.9%)
Safety data
- F
- 10
- wgk
- 2
- rtecs
- WG7400000
- Toxicity
- monkey,LD50,oral,500mg/kg (500mg/kg),Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 7, Pg. 100, 1965.
- Signal word
- Danger
- Symbol(GHS)
- GHS08
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H334-H317
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P261-P285-P304+P341-P342+P311-P501
Chemistry & industry
Applications
UsesSPECTINOMYCIN DIHYDROCHLORIDE is an antibiotic used in the treatment and control of infectious bacterial enteritis in animals. Used in drug testing against nonreplicating mycobacterium tuberculosis.
UsesAntibacterial;Ribosomal protein
Upstream & downstream products
Upstream raw materials
Suppliers50 total
北京华美互利生物化工010-56205725 · [email protected]
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Guangzhou Yuheng Pharmaceutical Technology Co., Ltd+8613580539051 · [email protected]
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Target molecule Corp.857-239-0968 · [email protected]
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Additional notes
DefinitionSPECTINOMYCIN DIHYDROCHLORIDE is a hydrochloride obtained by combining spectinomycin with two molar equivalents of hydrochloric acid. An antibiotic that is active against gram-negative bacteria and used (as its pentahydrate) to treat gonorrhea.
Related reactions
2 records
Linked notes
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