ContaminantDB: 1-Propanaminium, 3-chloro-2-hydroxy-N,N,N-trimethyl-, chloride

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:45:48 UTC

Update Date

2016-11-09 01:14:27 UTC

Accession Number

CHEM011845

Identification

Common Name

1-Propanaminium, 3-chloro-2-hydroxy-N,N,N-trimethyl-, chloride

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3-chloro-2-Hydroxypropyl)trimethylammonium chloride	MeSH
3-CL-2-HP-TACl	MeSH
3-chloro-2-Hydroxypropyltrimethylammonium chloride	MeSH
CHPTAC CPD	MeSH

Chemical Formula

C₆H₁₅Cl₂NO

Average Molecular Mass

188.090 g/mol

Monoisotopic Mass

187.053 g/mol

CAS Registry Number

3327-22-8

IUPAC Name

(3-chloro-2-hydroxypropyl)trimethylazanium chloride

Traditional Name

(3-chloro-2-hydroxypropyl)trimethylazanium chloride

SMILES

[Cl-].C[N+](C)(C)CC(O)CCl

InChI Identifier

InChI=1S/C6H15ClNO.ClH/c1-8(2,3)5-6(9)4-7;/h6,9H,4-5H2,1-3H3;1H/q+1;/p-1

InChI Key

CSPHGSFZFWKVDL-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as cholines. These are organic compounds containing a N,N,N-trimethylethanolammonium cation.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Quaternary ammonium salts

Direct Parent

Cholines

Alternative Parents

Substituents

Choline
Tetraalkylammonium salt
1,2-aminoalcohol
Chlorohydrin
Halohydrin
Secondary alcohol
Organic oxygen compound
Organic zwitterion
Organic salt
Organooxygen compound
Organochloride
Organohalogen compound
Organic chloride salt
Hydrocarbon derivative
Organopnictogen compound
Amine
Alkyl halide
Alkyl chloride
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	0.92 g/L	ALOGPS
logP	-3.4	ALOGPS
logP	-3.9	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	12.62	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	51.21 m³·mol⁻¹	ChemAxon
Polarizability	16.38 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-06be21932e0e20b7602f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014s-2900000000-f038b5e0eca6276ec75b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-9700000000-b581621fd88d501696fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-df7de0bf60731d9f0a36	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-3900000000-debdc8f44a6e602a6e37	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-054o-9500000000-44d56d954e9003211cc7	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

18732

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

1-Propanaminium, 3-chloro-2-hydroxy-N,N,N-trimethyl-, chloride (CHEM011845)

Structure for CHEM011845: 1-Propanaminium, 3-chloro-2-hydroxy-N,N,N-trimethyl-, chloride