Record Information
Version1.0
Creation date2010-04-08 22:15:06 UTC
Update date2018-05-29 01:47:07 UTC
Primary IDFDB020548
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSodium dihydrogen citrate
DescriptionPreservative Monosodium citrate, or sodium dihydrogen citrate, is an acid salt with the chemical formula NaH2C6H5O7, or C3H4OH(COOH)2COONa. Since it has two remaining open spots on the citrate anion, it is used as a relatively strong sequestrant. It is used to prevent platelet clumping in blood samples. It is one of the 3 citric acid salts.
CAS Number18996-35-5
Structure
Thumb
Synonyms
SynonymSource
Sodium dihydrogen citric acidGenerator
Bicitradb_source
Citric acid, monosodium salt (8CI)biospider
Citrofluylbiospider
Monosodium citratebiospider
Monosodium dihydrogen citratebiospider
Sodium dihydrogen citratedb_source
Predicted Properties
PropertyValueSource
logP-1.3ChemAxon
pKa (Strongest Acidic)3.05ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area132.13 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity35.62 m³·mol⁻¹ChemAxon
Polarizability15.5 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H8NaO7
IUPAC namesodium 2-hydroxypropane-1,2,3-tricarboxylic acid
InChI IdentifierInChI=1S/C6H8O7.Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+1
InChI KeyHWPKGOGLCKPRLZ-UHFFFAOYSA-N
Isomeric SMILES[Na+].OC(=O)CC(O)(CC(O)=O)C(O)=O
Average Molecular Weight215.1133
Monoisotopic Molecular Weight215.016772285
Classification
ClassificationNot classified
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointMp 212°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00or-0900000000-104dddfa6e20debce2aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ap0-9800000000-99e035fe96a0e1a70c70View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kcl-9700000000-3e82735fcab517c9b417View in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID23662352
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDHJD14-D:MTQ46-W
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1230761
SuperScent IDNot Available
Wikipedia IDMonosodium_citrate
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
odorless
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference