ContaminantDB: cis-1-(3-Chloroallyl)-3,5,7-triaza-1-azoniaadamantane chloride

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:57:47 UTC

Update Date

2016-11-09 01:14:36 UTC

Accession Number

CHEM012549

Identification

Common Name

cis-1-(3-Chloroallyl)-3,5,7-triaza-1-azoniaadamantane chloride

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Quaternium-15	MeSH
1-(3-Chloroallyl)-hexaminium chloride	MeSH
Dowicil 200	MeSH

Chemical Formula

C₉H₁₆Cl₂N₄

Average Molecular Mass

251.160 g/mol

Monoisotopic Mass

250.075 g/mol

CAS Registry Number

51229-78-8

IUPAC Name

1-[(2Z)-3-chloroprop-2-en-1-yl]-1,3,5,7-tetraazatricyclo[3.3.1.1³,⁷]decan-1-ium chloride

Traditional Name

1-[(2Z)-3-chloroprop-2-en-1-yl]-1,3,5,7-tetraazatricyclo[3.3.1.1³,⁷]decan-1-ium chloride

SMILES

[Cl-].[H]\C(Cl)=C(/[H])C[N+]12CN3CN(CN(C3)C1)C2

InChI Identifier

InChI=1S/C9H16ClN4.ClH/c10-2-1-3-14-7-11-4-12(8-14)6-13(5-11)9-14;/h1-2H,3-9H2;1H/q+1;/p-1/b2-1-;

InChI Key

UKHVLWKBNNSRRR-ODZAUARKSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1,3,5-triazinanes. These are triazinanes having three nitrogen ring atoms at the 1-, 3-, and 5- positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazinanes

Sub Class

1,3,5-triazinanes

Direct Parent

1,3,5-triazinanes

Alternative Parents

Substituents

1,3,5-triazinane
Tetraalkylammonium salt
Aminal
Vinyl chloride
Azacycle
Vinyl halide
Chloroalkene
Haloalkene
Organic nitrogen compound
Organic salt
Organic chloride salt
Hydrocarbon derivative
Organonitrogen compound
Organochloride
Organohalogen compound
Organopnictogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	39.7 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-2.7	ChemAxon
logS	-0.8	ALOGPS
pKa (Strongest Basic)	3.7	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.72 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	66.87 m³·mol⁻¹	ChemAxon
Polarizability	21.88 Å³	ChemAxon
Number of Rings	3	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	splash10-0udi-0390000000-b38b08aeb969e9ff8719	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0790000000-8e57ee50cfe260ac8b09	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0900000000-afef158b3f0192f3f0c1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0290000000-25e47eb7f91df97fdac2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0910000000-e9a64b5202ea552d0e3f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-1910000000-8ccab74df13e292c71c4	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

6435993

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

cis-1-(3-Chloroallyl)-3,5,7-triaza-1-azoniaadamantane chloride (CHEM012549)

Structure for CHEM012549: cis-1-(3-Chloroallyl)-3,5,7-triaza-1-azoniaadamantane chloride