ContaminantDB: [(±)-(4-amino-2-hydroxy-4-oxobutyl)trimethylammonium]

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:10:29 UTC

Update Date

2016-11-09 01:23:19 UTC

Accession Number

CHEM045364

Identification

Common Name

[(±)-(4-amino-2-hydroxy-4-oxobutyl)trimethylammonium]

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₇H₁₅N₂O₂

Average Molecular Mass

159.208 g/mol

Monoisotopic Mass

159.113 g/mol

CAS Registry Number

5261-99-4

IUPAC Name

[3-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]dimethylazanium

Traditional Name

[3-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]dimethylazanium

SMILES

C[N+](C)=CCC(O)CC(O)=N

InChI Identifier

InChI=1S/C7H14N2O2/c1-9(2)4-3-6(10)5-7(8)11/h4,6,10H,3,5H2,1-2H3,(H-,8,11)/p+1

InChI Key

MBVJCZRAAOJMIG-UHFFFAOYSA-O

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

Fatty amides

Alternative Parents

Substituents

Fatty amide
Carboxamide group
Primary carboxylic acid amide
Secondary alcohol
Shiff base
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Organic cation
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	0.67 g/L	ALOGPS
logP	-3	ALOGPS
logP	-7.1	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	-0.39	ChemAxon
pKa (Strongest Basic)	13.44	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	67.32 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	64.4 m³·mol⁻¹	ChemAxon
Polarizability	17 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	splash10-0006-0900000000-c3d851ade286d35f3f46	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-4900000000-20a3597f7e4a5818d15b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0592-9000000000-7d57baf4a953e18ddfe8	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

6452678

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

[(±)-(4-amino-2-hydroxy-4-oxobutyl)trimethylammonium] (CHEM045364)

Structure for CHEM045364: [(±)-(4-amino-2-hydroxy-4-oxobutyl)trimethylammonium]