ContaminantDB: Alkenes, C2-3, hydroformylation products, C6-24 fraction

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:10:25 UTC

Update Date

2016-11-09 01:14:03 UTC

Accession Number

CHEM009743

Identification

Common Name

Alkenes, C2-3, hydroformylation products, C6-24 fraction

Class

Small Molecule

Description

A phenothiazine deriative in which the phenothiazine tricycle has a 3-(dimethylaminopropyl) group at the N-10 position.

Contaminant Sources

HMDB Contaminants - Urine
HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
10-(3-(Dimethylamino)propyl)phenothiazine	ChEBI
N-(3-Dimethylaminopropyl)phenothiazine	ChEBI
N-Dimethylamino-1-methylethyl thiodiphenylamine	ChEBI
Promazina	ChEBI
Promazinum	ChEBI
Combelen	Kegg
Promazin	HMDB
Protactyl	HMDB
Promazine hydrochloride	HMDB
Hydrochloride, promazine	HMDB
Sinophenin	HMDB
Sparine	HMDB

Chemical Formula

C₁₇H₂₀N₂S

Average Molecular Mass

284.419 g/mol

Monoisotopic Mass

284.135 g/mol

CAS Registry Number

125997-22-0

IUPAC Name

dimethyl[3-(10H-phenothiazin-10-yl)propyl]amine

Traditional Name

promazine

SMILES

CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12

InChI Identifier

InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3

InChI Key

ZGUGWUXLJSTTMA-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
Alkyldiarylamine
Diarylthioether
Aryl thioether
Tertiary aliphatic/aromatic amine
Para-thiazine
Benzenoid
Tertiary amine
Tertiary aliphatic amine
Thioether
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

phenothiazines (CHEBI:8459 )
tertiary amine (CHEBI:8459 )

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	0.021 g/L	ALOGPS
logP	4.63	ALOGPS
logP	3.93	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	9.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	6.48 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	88.95 m³·mol⁻¹	ChemAxon
Polarizability	32.74 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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4r-9230000000-62cbfd979fa705bc6b5e	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-053i-9470000000-c8ea76fcc1b124b82db0	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-000i-2090000000-c38077fbc5880feb7eab	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4r-9230000000-62cbfd979fa705bc6b5e	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-053i-9470000000-c8ea76fcc1b124b82db0	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-000i-2090000000-c38077fbc5880feb7eab	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bt9-9380000000-4268602a9238fb15661c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1090000000-ae84d127d484047e5016	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000l-5090000000-5d46ceef0ced8c3b4fd3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9220000000-fb2bc50e3fc843771469	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-149bf8914d943f700602	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00aj-0940000000-c0e629447aac15d08168	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-2900000000-5d376e3b361f6d4469ce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1090000000-eb710b269048129dc354	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9020000000-e2fb252f33540e1240df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9100000000-7887c8f93cf8f9148ae9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-34b5b095a83ae223858e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0490000000-8b3f6932ff0b667dd708	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0910000000-8b82ae7472d26c1d3bdb	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4i-9430000000-708a7cbef8d61ce76846	Spectrum