ContaminantDB: Quaternary ammonium compounds, bis(hydrogenated tallow alkyl)dimethyl, chlorides, compounds with hectorite

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

Record Information

Version

1.0

Creation Date

2016-05-19 05:05:05 UTC

Update Date

2016-11-09 01:15:17 UTC

Accession Number

CHEM015807

Identification

Common Name

Quaternary ammonium compounds, bis(hydrogenated tallow alkyl)dimethyl, chlorides, compounds with hectorite

Class

Small Molecule

Description

Not Available

Contaminant Sources

OECD HPV Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-4-[hydroxy(methyl)phosphoryl]butanoate amine	Generator
Phosphinothricin, monoammonium salt, (S)-isomer	MeSH
Phosphinothricin, diammonium salt	MeSH
Phosphinothricin, monopotassium salt, (S)-isomer	MeSH
Phosphinothricin, sodium salt, (S)-isomer	MeSH
2-amino-4-Methylphosphinobutyric acid	MeSH
DL-Glufosinate	MeSH
Phosphinothricin, disodium salt, (S)-isomer	MeSH
Phosphinothricin, monosodium salt	MeSH
Phosphinothricin, (S)-isomer	MeSH
Phosphinothricin, calcium (2:1) salt, (S)-isomer	MeSH
Phosphinothricin, disodium salt	MeSH
Phosphinothricin, monosodium salt, (S)-isomer	MeSH
Glufosinate	MeSH
Phosphinothricin hydrochloride, (S)-isomer	MeSH
Phosphinothricin	MeSH
Phosphinothricin, dipotassium salt, (S)-isomer	MeSH
Basta	MeSH
Glufosinate ammonium	MeSH
Phosphinothricin, copper (+2) salt	MeSH
Ammonium glufosinate	MeSH
Ammonium-DL-homoalanine-4-yl(methyl)-phosphinate	MeSH
Phosphinothricin hydrochloride	MeSH
Phosphinothricin, barium (1:1) salt, (+-)-isomer	MeSH
Phosphinothricin, monoammonium salt	MeSH
Glufosinate-p	MeSH
Glufosinate-ammonium	MeSH

Chemical Formula

C₅H₁₅N₂O₄P

Average Molecular Mass

198.159 g/mol

Monoisotopic Mass

198.077 g/mol

CAS Registry Number

12001-31-9

IUPAC Name

2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid amine

Traditional Name

basta amine

SMILES

N.CP(O)(=O)CCC(N)C(O)=O

InChI Identifier

InChI=1S/C5H12NO4P.H3N/c1-11(9,10)3-2-4(6)5(7)8;/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10);1H3

InChI Key

ZBMRKNMTMPPMMK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

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

Alternative Parents

Substituents

Alpha-amino acid
Fatty acid
Carboxylic acid salt
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Hydrocarbon derivative
Organic salt
Organic zwitterion
Primary amine
Organophosphorus compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Primary aliphatic amine
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Amine
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	46.3 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-3.5	ChemAxon
logS	-0.59	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	9.53	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	100.62 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	39.66 m³·mol⁻¹	ChemAxon
Polarizability	16.23 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	splash10-0002-0900000000-8427ea603f385aa31419	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-8427ea603f385aa31419	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0900000000-8427ea603f385aa31419	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-bef9d8ab2dbc43a0f75b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-bef9d8ab2dbc43a0f75b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0900000000-bef9d8ab2dbc43a0f75b	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

53597

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

Quaternary ammonium compounds, bis(hydrogenated tallow alkyl)dimethyl, chlorides, compounds with hectorite (CHEM015807)

Structure for CHEM015807: Quaternary ammonium compounds, bis(hydrogenated tallow alkyl)dimethyl, chlorides, compounds with hectorite