Spectinomycin dihydrochloride (CHEM018314)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:09:04 UTC
Update Date2016-11-09 01:15:46 UTC
Accession NumberCHEM018314
Identification
Common NameSpectinomycin dihydrochloride
ClassSmall Molecule
DescriptionA 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.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Spectinomycin HCLChEBI
Spectinomycin hydrochlorideChEBI
Spectinomycin hydrochloride anhydrousChEBI
TrobicinMeSH
Ferkel spectamMeSH
Spectinomycin dihydrochloride, pentahydrateMeSH
ProspecMeSH
Salmosan TMeSH
Salmosan-TMeSH
Spectinomycin dihydrochloride, anhydrousMeSH
AdspecMeSH
KempiMeSH
ActinospectacinMeSH
SpectamMeSH
SpectinomycinMeSH
StaniloMeSH
Spectam, ferkelMeSH
Pharmacia spain brand OF spectinomycin dihydrochlorideMeSH
Anhydrous spectinomycin dihydrochlorideMeSH
Aspen brand OF spectinomycin dihydrochlorideMeSH
CEVA brand OF spectinomycin dihydrochlorideMeSH
Interpharm brand OF spectinomycin dihydrochlorideMeSH
Spectinomycin pharmacia brandMeSH
Valdar brand OF spectinomycinMeSH
Dihydrochloride, pharmacia spectinomycinMeSH
Chevita brand OF spectinomycin dihydrochlorideMeSH
Pharmacia brand OF spectinomycinMeSH
Pharmacia brand OF spectinomycin dihydrochlorideMeSH
Pharmacia spectinomycin dihydrochlorideMeSH
SalmosanTMeSH
Spectinomycin dihydrochloride, pharmaciaMeSH
Spectinomycin valdar brandMeSH
Sanofi brand OF spectinomycin dihydrochlorideMeSH
Osborn brand OF spectinomycin dihydrochlorideMeSH
Chemical FormulaC14H26Cl2N2O7
Average Molecular Mass405.270 g/mol
Monoisotopic Mass404.112 g/mol
CAS Registry Number21736-83-4
IUPAC Name(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
Traditional Nameprospec dihydrochloride
SMILESCl.Cl.[H][C@@]1(C)CC(=O)[C@]2(O)O[C@]3([H])[C@@]([H])(NC)[C@@]([H])(O)[C@@]([H])(NC)[C@]([H])(O)[C@@]3([H])O[C@]2([H])O1
InChI IdentifierInChI=1S/C14H24N2O7.2ClH/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14;;/h5,7-13,15-16,18-20H,4H2,1-3H3;2*1H/t5-,7-,8+,9+,10+,11-,12-,13+,14+;;/m1../s1
InChI KeyFOGDPGQSHLLYIK-XYQGXRRISA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,4-dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDioxanes
Sub Class1,4-dioxanes
Direct Parent1,4-dioxanes
Alternative Parents
Substituents
  • Para-dioxane
  • Oxane
  • Cyclic alcohol
  • 1,2-aminoalcohol
  • Hemiacetal
  • Secondary alcohol
  • Ketone
  • Acetal
  • Secondary aliphatic amine
  • Oxacycle
  • Secondary amine
  • Polyol
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrochloride
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Amine
  • Alcohol
  • Organopnictogen compound
  • Organic oxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility150 g/LALOGPS
logP-1.4ALOGPS
logP-2.4ChemAxon
logS-0.35ALOGPS
pKa (Strongest Acidic)8.58ChemAxon
pKa (Strongest Basic)9.4ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area129.51 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity75.44 m³·mol⁻¹ChemAxon
Polarizability33.36 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000900000-054a79828b79273c3a23Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000900000-054a79828b79273c3a23Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000900000-054a79828b79273c3a23Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-eb2b01d22c7a4248a7e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0000900000-eb2b01d22c7a4248a7e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0000900000-eb2b01d22c7a4248a7e9Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkSpectinomycin
Chemspider IDNot Available
ChEBI ID9216
PubChem Compound ID64740
Kegg Compound IDC11619
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=124184
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=21710577
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=2977438
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=4235809
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=4263096
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=4263693
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=4270858