ContaminantDB: Acetic acid, [(trimethylstannyl)thio]-, isooctyl ester

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:01:27 UTC

Update Date

2016-11-09 01:14:38 UTC

Accession Number

CHEM012762

Identification

Common Name

Acetic acid, [(trimethylstannyl)thio]-, isooctyl ester

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₆H₂₂ClN

Average Molecular Mass

263.810 g/mol

Monoisotopic Mass

263.144 g/mol

CAS Registry Number

54849-39-7

IUPAC Name

3-[(4-chlorophenyl)methyl]-octahydro-1H-quinolizine

Traditional Name

3-[(4-chlorophenyl)methyl]-octahydro-1H-quinolizine

SMILES

ClC1=CC=C(CC2CCC3CCCCN3C2)C=C1

InChI Identifier

InChI=1S/C16H22ClN/c17-15-7-4-13(5-8-15)11-14-6-9-16-3-1-2-10-18(16)12-14/h4-5,7-8,14,16H,1-3,6,9-12H2

InChI Key

IQBKPMNLEWNTCN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 3-benzylpiperidines. These are organic compounds containing a benzyl group attached to the 3-position of a piperidine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Benzylpiperidines

Direct Parent

3-benzylpiperidines

Alternative Parents

Substituents

3-benzylpiperidine
Quinolizidine
Quinolizine
Chlorobenzene
Halobenzene
Aralkylamine
Monocyclic benzene moiety
Aryl halide
Benzenoid
Aryl chloride
Tertiary aliphatic amine
Tertiary amine
Azacycle
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	0.0011 g/L	ALOGPS
logP	5.38	ALOGPS
logP	4.5	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	9.91	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	3.24 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	77.91 m³·mol⁻¹	ChemAxon
Polarizability	30.67 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	splash10-03di-0190000000-9d14d368a944ce6bd8ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ik9-0970000000-08e834ffb25a1d485d39	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01qa-9520000000-60c1d5b589d96f21bbd9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-d19b8f34a2ef18457ab4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0090000000-df4b8c14619f2ec017fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000w-9360000000-07e13d62c751ed77dfd1	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

194703

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

Acetic acid, [(trimethylstannyl)thio]-, isooctyl ester (CHEM012762)

Structure for CHEM012762: Acetic acid, [(trimethylstannyl)thio]-, isooctyl ester