ContaminantDB: 1,2-Ethanediamine, N-(2-aminoethyl)-N'-[3-(trimethoxysilyl)propyl]-

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:47:17 UTC

Update Date

2016-11-09 01:14:28 UTC

Accession Number

CHEM011954

Identification

Common Name

1,2-Ethanediamine, N-(2-aminoethyl)-N'-[3-(trimethoxysilyl)propyl]-

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
AEEA CPD	MeSH
3-(2-(2-Aminoethyl)ethylamino)propyltrimethoxysilane	MeSH
3-(2-(2-Aminoethyl)-ethylamino)-propyl-trimethoxysilane	MeSH

Chemical Formula

C₁₀H₂₇N₃O₃Si

Average Molecular Mass

265.429 g/mol

Monoisotopic Mass

265.182 g/mol

CAS Registry Number

35141-30-1

IUPAC Name

3,3-dimethoxy-2-oxa-7,10-diaza-3-siladodecan-12-amine

Traditional Name

3,3-dimethoxy-2-oxa-7,10-diaza-3-siladodecan-12-amine

SMILES

CO[Si](CCCNCCNCCN)(OC)OC

InChI Identifier

InChI=1S/C10H27N3O3Si/c1-14-17(15-2,16-3)10-4-6-12-8-9-13-7-5-11/h12-13H,4-11H2,1-3H3

InChI Key

NHBRUUFBSBSTHM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as trialkoxysilanes. These are organosilicon compounds with the general formula RO[Si](R')(OR'')OR''' (R-R''' = aliphatic organyl group).

Kingdom

Organic compounds

Super Class

Organometallic compounds

Class

Organometalloid compounds

Sub Class

Organosilicon compounds

Direct Parent

Trialkoxysilanes

Alternative Parents

Substituents

Trialkoxysilane
Silyl ether
Secondary aliphatic amine
Secondary amine
Organoheterosilane
Organic metalloid salt
Amine
Organic salt
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic nitrogen compound
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	2.38 g/L	ALOGPS
logP	-0.17	ALOGPS
logP	-0.9	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Basic)	9.72	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.77 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	64.85 m³·mol⁻¹	ChemAxon
Polarizability	30.28 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-4290000000-969d6a9c6ac07d6e2693	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ox-9540000000-b31e60dee12c5f614a42	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ox-9500000000-150e909a6b09886b6161	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0230-3790000000-91fc90f5b7e74f4a72ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0229-4790000000-976fc45c9385c1a35333	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-9810000000-ef35055ea9dbb1ca15e6	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

118771

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

1,2-Ethanediamine, N-(2-aminoethyl)-N'-[3-(trimethoxysilyl)propyl]- (CHEM011954)

Structure for CHEM011954: 1,2-Ethanediamine, N-(2-aminoethyl)-N'-[3-(trimethoxysilyl)propyl]-