Sodium dihydrogen citrate (CED0000936)

Record Information

Version

1.0

Creation Date

2016-05-19 03:27:56 UTC

Update Date

2026-04-17 15:56:41 UTC

Accession Number

CHEM010776

Identification

Common Name

Sodium dihydrogen citrate

Class

Small Molecule

Description

Sodium dihydrogen citrate is an organic compound with the chemical formula C6H8NaO7 and an average molecular weight of 215.11 g/mol. Sodium dihydrogen citrate belongs to the tricarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. In industrial applications, this substance serves several roles and uses, functioning as a pH regulating agent, a fragrance, a chelating agent, and as processing aids not otherwise specified. The compound is identified in three recorded sources. These include electrical and electronic equipment, specifically antennas; food, food processing and cookware, specifically in the preparation of wort; and household cleaning and consumer products, specifically other smoking requisites.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sodium 2-hydroxypropane-1,2,3-tricarboxylate	Generator
Sodium dihydrogen citric acid	Generator

Chemical Formula

C₆H₈NaO₇

Average Molecular Mass

215.113 g/mol

Monoisotopic Mass

215.017 g/mol

CAS Registry Number

18996-35-5

IUPAC Name

sodium 2-hydroxypropane-1,2,3-tricarboxylic acid

Traditional Name

sodium citric acid

SMILES

[Na+].OC(=O)CC(O)(CC(O)=O)C(O)=O

InChI Identifier

InChI=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 Key

HWPKGOGLCKPRLZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Hydroxy acid
Alpha-hydroxy acid
Tertiary alcohol
Organic alkali metal salt
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organooxygen compound
Carbonyl group
Alcohol
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
logP	-1.3	ChemAxon
pKa (Strongest Acidic)	3.05	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	35.62 m³·mol⁻¹	ChemAxon
Polarizability	15.5 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00or-0900000000-104dddfa6e20debce2aa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ap0-9800000000-99e035fe96a0e1a70c70	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0kcl-9700000000-3e82735fcab517c9b417	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2272.0	Log mg/kg	[1300:4000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
506	Antennas	Electrical & Electronic Equipment	Not Available
550	Preparation Of Wort	Food, food processing & cookware	Not Available
560	Other Smoking Requisites	Household cleaning & consumer products	Not Available
616	Face Mask Cosmetics	Personal care & cosmetics	Not Available
631	Anthraquinone Dyes	Textiles, leather & furnishings	Not Available
648	Nitro Dyes	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	3-dehydroquinate dehydratase	P15474	Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145)	Predicted (SEA)	0.155698
Click to view 3D structure	3-dehydroquinate dehydratase	Q48255	Helicobacter pylori (strain ATCC 700392 / 26695)	Predicted (SEA)	0.0778492
Click to view 3D structure	Solute carrier family 13 member 2	Q13183	Humans	Predicted (SEA)	0.389246
Click to view 3D structure	Na(+)/citrate cotransporter	Q8CJ44	Rattus norvegicus	Predicted (SEA)	0.389246
Click to view 3D structure	Na(+)/citrate cotransporter	Q67BT3	Mus musculus	Predicted (SEA)	0.389246
Click to view 3D structure	Perilipin-1	O60240	Humans	Predicted (SEA)	2.49118
Click to view 3D structure	Excitatory amino acid transporter 3	P51907	Rattus norvegicus	Predicted (SEA)	0.233548
Click to view 3D structure	ATP-citrate synthase	P16638	Rattus norvegicus	Predicted (SEA)	0.311397
Click to view 3D structure	Na(+)/citrate cotransporter	Q86YT5	Humans	Predicted (SEA)	0.311397
Click to view 3D structure	Beta-lactamase VIM-1	Q9XAY4	Pseudomonas aeruginosa	Predicted (SEA)	1.71268
Click to view 3D structure	Sodium- and chloride-dependent GABA transporter 2	P31646	Rattus norvegicus	Predicted (SEA)	4.82665
Click to view 3D structure	Egl nine homolog 1	Q9GZT9	Humans	Predicted (SEA)	257.914
Click to view 3D structure	Succinate receptor 1	Q99MT6	Mus musculus	Predicted (SEA)	4.51525
Click to view 3D structure	Free fatty acid receptor 1	O14842	Humans	Predicted (SEA)	865.995
Click to view 3D structure	Olfactory receptor 51E2	Q9H255	Humans	Predicted (SEA)	5.76084
Click to view 3D structure	Lysine-specific demethylase 2A	Q9Y2K7	Humans	Predicted (SEA)	416.104
Click to view 3D structure	Histone lysine demethylase PHF8	Q9UPP1	Humans	Predicted (SEA)	16.4262
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	1983.83
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	2619.47
Click to view 3D structure	Sodium- and chloride-dependent betaine transporter	P48065	Humans	Predicted (SEA)	5.52729
Click to view 3D structure	Lysine-specific demethylase 5C	P41229	Humans	Predicted (SEA)	1004.64
Click to view 3D structure	Sodium- and chloride-dependent creatine transporter 1	P48029	Humans	Predicted (SEA)	5.52729
Click to view 3D structure	ATP-citrate synthase	P53396	Humans	Predicted (SEA)	1.94623
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	2851.46
Click to view 3D structure	Glutamate transporter homolog	O59010	Pyrococcus horikoshii (strain ATCC 700860 / DSM 12428 / JCM 9974 /NBRC 100139 / OT-3)	Predicted (SEA)	22.0313