ContaminantDB: Lauroamphocarboxyglycinate

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

Record Information

Version

1.0

Creation Date

2016-05-25 02:55:55 UTC

Update Date

2026-04-02 22:42:35 UTC

Accession Number

CHEM021089

Identification

Common Name

Lauroamphocarboxyglycinate

Class

Small Molecule

Description

Contaminant Sources

Cosmetic Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₃₆N₂Na₂O₆

Average Molecular Mass

446.496 g/mol

Monoisotopic Mass

446.237 g/mol

CAS Registry Number

Not Available

IUPAC Name

disodium 1-[2-(carboxylatomethoxy)ethyl]-1-(carboxylatomethyl)-2-undecyl-4,5-dihydro-1H-imidazol-1-ium hydroxide

Traditional Name

disodium 1-[2-(carboxylatomethoxy)ethyl]-1-(carboxylatomethyl)-2-undecyl-4,5-dihydroimidazol-1-ium hydroxide

SMILES

[OH-].[Na+].[Na+].CCCCCCCCCCCC1=NCC[N+]1(CCOCC([O-])=O)CC([O-])=O

InChI Identifier

InChI=1S/C20H36N2O5.2Na.H2O/c1-2-3-4-5-6-7-8-9-10-11-18-21-12-13-22(18,16-19(23)24)14-15-27-17-20(25)26;;;/h2-17H2,1H3,(H-,23,24,25,26);;;1H2/q;2*+1;/p-2

InChI Key

ZPRZNBBBOYYGJI-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
2-imidazoline
Carboxylic acid salt
Amidine
Carboxylic acid amidine
Carboxylic acid
Azacycle
Organic alkali metal salt
Dialkyl ether
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Ether
Organic nitrogen compound
Organic hydroxide
Organonitrogen compound
Organooxygen compound
Organic salt
Organic sodium salt
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	0.00015 g/L	ALOGPS
logP	2.56	ALOGPS
logP	-0.53	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	2.13	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	101.85 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	136.48 m³·mol⁻¹	ChemAxon
Polarizability	43.68 Å³	ChemAxon
Number of Rings	1	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	splash10-052b-1219600000-c3016badc2aab49532aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4j-0329100000-f599110173f5f36055b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-1189000000-d0a13ae1d1dcba9a3e2b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-008a-0094500000-c460e856977b14731ffd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-008i-0192000000-22b20a5955d1ce3fb70c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00pl-4940000000-e3a603d073184db96401	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

84372

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

Lauroamphocarboxyglycinate (CHEM021089)

Structure for CHEM021089: Lauroamphocarboxyglycinate