Cromolyn sodium (CHEM017982)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:48:12 UTC
Update Date2016-11-09 01:15:42 UTC
Accession NumberCHEM017982
Identification
Common NameCromolyn sodium
ClassSmall Molecule
DescriptionAn organic sodium salt that is the disodium salt of cromoglycic acid.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Cromoglycate disodiumChEBI
Cromolyn sodiumChEBI
Dinatrium salz von 1,3-bis-(2-carboxychromon-5-yloxy)-2-hydroxypropanChEBI
Disodium 5,5'-((2-hydroxytrimethylene)bis(oxy))bis(4-oxo-4H-1-benzopyran-2-carboxylate)ChEBI
Disodium 5-[3-(2-carboxylato-4-oxo-4H-5-chromenyloxy)-2-hydroxypropoxy]-4-oxo-4H-2-chromenecarboxylateChEBI
Disodium 5-{3-[(2-carboxylato-4-oxo-4H-chromen-5-yl)oxy]-2-hydroxypropoxy}-4-oxo-4H-chromene-2-carboxylateChEBI
DSCGChEBI
FPL-670ChEBI
Natrium cromoglicatChEBI
Sodium cromoglicateChEBI
Sodium cromoglycateChEBI
Sodium cromolynChEBI
Sodium salt OF 5-[3-(2-carboxy-4-oxo-4H-5-chromenyloxy)-2-hydroxypropoxy]-4-oxo-4H-2-chromenecarboxylic acidChEBI
GastrocromKegg
IntalKegg
Cromoglycic acid disodiumGenerator
Disodium 5,5'-((2-hydroxytrimethylene)bis(oxy))bis(4-oxo-4H-1-benzopyran-2-carboxylic acid)Generator
Disodium 5-[3-(2-carboxylato-4-oxo-4H-5-chromenyloxy)-2-hydroxypropoxy]-4-oxo-4H-2-chromenecarboxylic acidGenerator
Disodium 5-{3-[(2-carboxylato-4-oxo-4H-chromen-5-yl)oxy]-2-hydroxypropoxy}-4-oxo-4H-chromene-2-carboxylic acidGenerator
Sodium cromoglicic acidGenerator
Sodium cromoglycic acidGenerator
Sodium salt OF 5-[3-(2-carboxy-4-oxo-4H-5-chromenyloxy)-2-hydroxypropoxy]-4-oxo-4H-2-chromenecarboxylateGenerator
Disodium cromoglycic acidGenerator
Acid, cromoglicicMeSH
Bicromat sprayMeSH
Cromoglycic acidMeSH
LomudalMeSH
NalcromMeSH
VicromMeSH
CromolynMeSH
Cromoglycate, disodiumMeSH
Acid, cromoglycicMeSH
Cromoglycate, sodiumMeSH
NasalcromMeSH
Cromoglicic acidMeSH
FPL 670MeSH
AaraneMeSH
CromoglycateMeSH
Disodium cromoglycateMeSH
OpticromMeSH
Chemical FormulaC23H14Na2O11
Average Molecular Mass512.334 g/mol
Monoisotopic Mass512.033 g/mol
CAS Registry Number15826-37-6
IUPAC Namedisodium 5-{3-[(2-carboxylato-4-oxo-4H-chromen-5-yl)oxy]-2-hydroxypropoxy}-4-oxo-4H-chromene-2-carboxylate
Traditional Namedisodium cromoglycate(2-)
SMILES[Na+].[Na+].OC(COC1=C2C(=O)C=C(OC2=CC=C1)C([O-])=O)COC1=C2C(=O)C=C(OC2=CC=C1)C([O-])=O
InChI IdentifierInChI=1S/C23H16O11.2Na/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30;;/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30);;/q;2*+1/p-2
InChI KeyVLARUOGDXDTHEH-UHFFFAOYSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentChromones
Alternative Parents
Substituents
  • Chromone
  • Alkyl aryl ether
  • Pyranone
  • Dicarboxylic acid or derivatives
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous ester
  • Carboxylic acid salt
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Ether
  • Organic alkali metal salt
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Organic oxide
  • Organic sodium salt
  • Organic salt
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic 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 Solubility0.041 g/LALOGPS
logP2.3ALOGPS
logP1.48ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)1.76ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area171.55 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity135.78 m³·mol⁻¹ChemAxon
Polarizability43.23 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0229-0020960000-a2cd2151dabc76a4098bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00fs-0060910000-1c675cd9fcac828f23e3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-0927000000-c363e72c514c79b721c5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000090000-65b5ac49c7e01a3cf32dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0000090000-65b5ac49c7e01a3cf32dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0000090000-65b5ac49c7e01a3cf32dSpectrum
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 IDDBSALT000985
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 LinkCromoglicic acid
Chemspider IDNot Available
ChEBI ID128458
PubChem Compound ID27503
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=12001789
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=19107959
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=26176755
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=26656593
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=26871132
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=26964003
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=3128591