ContaminantDB: 2-Tetradecanol, hydrogen sulfate, sodium salt

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:12:52 UTC

Update Date

2016-11-09 01:14:47 UTC

Accession Number

CHEM013449

Identification

Common Name

2-Tetradecanol, hydrogen sulfate, sodium salt

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
10-(alpha-Diethylaminopropionyl)phenothiazine	MeSH
10-(alpha-Diethylaminopropionyl)phenothiazine hydrochloride	MeSH
10-((2-Dimethylamino)-1-oxopropyl)-10H-phenothiazine, monohydrochloride	MeSH
Astra 1397	MeSH

Chemical Formula

C₁₇H₁₈N₂OS

Average Molecular Mass

298.400 g/mol

Monoisotopic Mass

298.114 g/mol

CAS Registry Number

6482-41-3

IUPAC Name

2-(dimethylamino)-1-(10H-phenothiazin-10-yl)propan-1-one

Traditional Name

2-(dimethylamino)-1-(phenothiazin-10-yl)propan-1-one

SMILES

CC(N(C)C)C(=O)N1C2=CC=CC=C2SC2=CC=CC=C12

InChI Identifier

InChI=1S/C17H18N2OS/c1-12(18(2)3)17(20)19-13-8-4-6-10-15(13)21-16-11-7-5-9-14(16)19/h4-12H,1-3H3

InChI Key

POZJNEBUHLZROM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazines

Sub Class

Phenothiazines

Direct Parent

Phenothiazines

Alternative Parents

Substituents

Phenothiazine
Diarylthioether
Alpha-amino acid or derivatives
Aryl thioether
Para-thiazine
Benzenoid
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Thioether
Azacycle
Organic oxide
Amine
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

phenothiazines (CHEBI:81224 )

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	0.03 g/L	ALOGPS
logP	3.21	ALOGPS
logP	3.41	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	17.21	ChemAxon
pKa (Strongest Basic)	7.31	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.55 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	88.36 m³·mol⁻¹	ChemAxon
Polarizability	32.1 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-0002-2190000000-76cf6682988c1647c65b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-befea5ce114e109a93af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fk9-9020000000-ff55082f2a9a0a1f5a98	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-6f2c4c04d539c8c38881	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000b-1930000000-8dfca8448d0d49792e2f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-3910000000-97ea8ca1885594ffd383	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

DB13672

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

Dimethylaminopropionylphenothiazine

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

113918

Kegg Compound ID

C17619

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2-Tetradecanol, hydrogen sulfate, sodium salt (CHEM013449)

Structure for CHEM013449: 2-Tetradecanol, hydrogen sulfate, sodium salt