ContaminantDB: Sodium 4-phenylbutyrate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 04:30:06 UTC

Update Date

2016-11-09 01:15:38 UTC

Accession Number

CHEM017624

Identification

Common Name

Sodium 4-phenylbutyrate

Class

Small Molecule

Description

The organic sodium salt of 4-phenylbutyric acid. A prodrug for phenylacetate, it is used to treat urea cycle disorders.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4PBA	ChEBI
Ammonaps	ChEBI
Benzenebutanoic acid, sodium salt	ChEBI
Buphenyl	ChEBI
Sodium 4-phenylbutyrate	ChEBI
TriButyrate	ChEBI
Benzenebutanoate, sodium salt	Generator
Sodium 4-phenylbutyric acid	Generator
TriButyric acid	Generator
Sodium phenylbutyric acid	Generator
Sodium;4-phenylbutanoic acid	Generator
4-Phenylbutyrate	MeSH
4-Phenylbutyric acid	MeSH
4-Phenylbutyric acid, calcium salt	MeSH
4-Phenylbutyric acid, sodium salt	MeSH
Sodium 4-phenylbutanoate	MeSH
Sodium phenylbutyrate	MeSH

Chemical Formula

C₁₀H₁₁NaO₂

Average Molecular Mass

186.186 g/mol

Monoisotopic Mass

186.066 g/mol

CAS Registry Number

1716-12-7

IUPAC Name

sodium 4-phenylbutanoate

Traditional Name

sodium phenylbutyrate

SMILES

[Na+].[O-]C(=O)CCCC1=CC=CC=C1

InChI Identifier

InChI=1S/C10H12O2.Na/c11-10(12)8-4-7-9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8H2,(H,11,12);/q;+1/p-1

InChI Key

VPZRWNZGLKXFOE-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Carboxylic acid salt
Organic alkali metal salt
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic sodium salt
Organic salt
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organic sodium salt (CHEBI:75316 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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
Water Solubility	0.17 g/L	ALOGPS
logP	2.38	ALOGPS
logP	2.5	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	57.4 m³·mol⁻¹	ChemAxon
Polarizability	17.53 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kv-0900000000-f6575895e548d1d8465a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kf-2900000000-79ae702b34c4a82ac3bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6x-9700000000-44ee378289ab4dfb8009	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-aa411c5319e6fa138c83	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-e8e4f9b51052bdcb8570	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014m-4900000000-4eb49e449b5c7b885d35	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DBSALT002404

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Sodium_phenylbutyrate

Chemspider ID

Not Available

ChEBI ID

75316

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=21767572

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=21902286

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=22069317

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=22328638

5. https://www.ncbi.nlm.nih.gov/pubmed/?term=22723850

6. https://www.ncbi.nlm.nih.gov/pubmed/?term=23448466

Sodium 4-phenylbutyrate (CHEM017624)

Structure for CHEM017624: Sodium 4-phenylbutyrate