ContaminantDB: Ammonium lactate

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:30:05 UTC

Update Date

2016-11-09 01:17:28 UTC

Accession Number

CHEM022366

Identification

Common Name

Ammonium lactate

Class

Small Molecule

Description

Ammonium lactate is the ammonium salt of lactic acid.

Contaminant Sources

HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Lactic acid ammonium salt	Kegg
Lac-hydrin	Kegg
Lactate ammonium salt	Generator
Ammonium lactic acid	Generator
Ammonium (+-)-lactate	HMDB
2 Hydroxypropanoic acid	MeSH
2 Hydroxypropionic acid	MeSH
2-Hydroxypropanoic acid	MeSH
L Lactic acid	MeSH
Lactate	MeSH
D Lactic acid	MeSH
L-Lactic acid	MeSH
Lactate, ammonium	MeSH
Lactic acid	MeSH
2-Hydroxypropionic acid	MeSH
D-Lactic acid	MeSH
Sarcolactic acid	MeSH
2-Hydroxypropanoate amine	Generator

Chemical Formula

C₃H₉NO₃

Average Molecular Mass

107.109 g/mol

Monoisotopic Mass

107.058 g/mol

CAS Registry Number

515-98-0

IUPAC Name

ammonium 2-hydroxypropanoate

Traditional Name

ammonium lactate

SMILES

[NH4+].CC(O)C([O-])=O

InChI Identifier

InChI=1S/C3H6O3.H3N/c1-2(4)3(5)6;/h2,4H,1H3,(H,5,6);1H3

InChI Key

RZOBLYBZQXQGFY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as carboxylic acid salts. These are ionic derivatives of carboxylic acid.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid salts

Alternative Parents

Substituents

Secondary alcohol
Carboxylic acid salt
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organic zwitterion
Organooxygen compound
Carbonyl group
Alcohol
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	866 g/L	ALOGPS
logP	-0.51	ALOGPS
logP	-0.47	ChemAxon
logS	0.91	ALOGPS
pKa (Strongest Acidic)	3.78	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	60.36 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	29.68 m³·mol⁻¹	ChemAxon
Polarizability	7.65 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-9000000000-0d6d923f37cf0d0cda4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-8daa940f0d1760f4f428	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-8daa940f0d1760f4f428	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0900000000-8daa940f0d1760f4f428	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-a2b6f92a21c681ac44d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-a2b6f92a21c681ac44d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0900000000-a2b6f92a21c681ac44d0	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

DB06768

HMDB ID

HMDB0015671

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

Ammonium lactate

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

62358

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

Ammonium lactate (CHEM022366)

Structure for CHEM022366: Ammonium lactate