ContaminantDB: SODIUM PANTOTHENATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:26:46 UTC

Update Date

2026-04-05 17:45:57 UTC

Accession Number

CHEM007519

Identification

Common Name

SODIUM PANTOTHENATE

Class

Small Molecule

Description

Not Available

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sodium 3-{[(2R)-1,2,4-trihydroxy-3,3-dimethylbutylidene]amino}propanoic acid	Generator

Chemical Formula

C₉H₁₆NNaO₅

Average Molecular Mass

241.219 g/mol

Monoisotopic Mass

241.093 g/mol

CAS Registry Number

867-81-2

IUPAC Name

sodium 3-{[(2R)-1,2,4-trihydroxy-3,3-dimethylbutylidene]amino}propanoate

Traditional Name

sodium 3-{[(2R)-1,2,4-trihydroxy-3,3-dimethylbutylidene]amino}propanoate

SMILES

[Na+].[H][C@](O)(C(O)=NCCC([O-])=O)C(C)(C)CO

InChI Identifier

InChI=1S/C9H17NO5.Na/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;+1/p-1/t7-;/m0./s1

InChI Key

GQTHJBOWLPZUOI-FJXQXJEOSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta amino acids and derivatives

Alternative Parents

Substituents

Beta amino acid or derivatives
Fatty amide
Fatty acyl
Monosaccharide
N-acyl-amine
Carboxamide group
Carboxylic acid salt
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid
Organic alkali metal salt
Monocarboxylic acid or derivatives
Alcohol
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic zwitterion
Organic salt
Organic sodium salt
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
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

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	6.28 g/L	ALOGPS
logP	-0.5	ALOGPS
logP	-1.9	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	2.37	ChemAxon
pKa (Strongest Basic)	5.08	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.18 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	62.87 m³·mol⁻¹	ChemAxon
Polarizability	21.4 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	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	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0h90-7970000000-12a95b636ea00739fe52	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9310000000-2418f00fe16cb75249cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0229-9000000000-29f4aafd4bcf8965b754	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udl-2590000000-305281d9eed5ff793510	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f7c-5910000000-587867645d620264edcb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00y0-9200000000-7cf419714f16c535ee43	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

Not Available

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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

9816195

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

SODIUM PANTOTHENATE (CHEM007519)

Structure for CHEM007519: SODIUM PANTOTHENATE