ContaminantDB: Acetonitrile, 2,2',2'',2'''-(1,3-propanediyldinitrilo)tetrakis-

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:02:51 UTC

Update Date

2016-11-09 01:13:58 UTC

Accession Number

CHEM009322

Identification

Common Name

Acetonitrile, 2,2',2'',2'''-(1,3-propanediyldinitrilo)tetrakis-

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

C₁₁H₁₄N₆

Average Molecular Mass

230.275 g/mol

Monoisotopic Mass

230.128 g/mol

CAS Registry Number

110057-45-9

IUPAC Name

2-({3-[bis(cyanomethyl)amino]propyl}(cyanomethyl)amino)acetonitrile

Traditional Name

2-({3-[bis(cyanomethyl)amino]propyl}(cyanomethyl)amino)acetonitrile

SMILES

N#CCN(CCCN(CC#N)CC#N)CC#N

InChI Identifier

InChI=1S/C11H14N6/c12-2-8-16(9-3-13)6-1-7-17(10-4-14)11-5-15/h1,6-11H2

InChI Key

KSCJDIGKTDTGDE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Trialkylamines

Alternative Parents

Substituents

Alpha-aminonitrile
Tertiary aliphatic amine
Nitrile
Carbonitrile
Organopnictogen compound
Hydrocarbon derivative
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	1.19 g/L	ALOGPS
logP	-0.53	ALOGPS
logP	-1.6	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Basic)	2.32	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	101.64 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	63.13 m³·mol⁻¹	ChemAxon
Polarizability	24.21 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	splash10-001i-0190000000-c0923bb8e6ffc59d0b92	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f8i-3690000000-0c51a56aca3da7c65d38	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052g-9400000000-7576cebe65b2468bf563	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-18dc602c9bf8530f466b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004l-6090000000-a4db090de6c3aea9fe4f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f6x-9000000000-c79e14c367545c12aaf6	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

314171

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

Acetonitrile, 2,2',2'',2'''-(1,3-propanediyldinitrilo)tetrakis- (CHEM009322)

Structure for CHEM009322: Acetonitrile, 2,2',2'',2'''-(1,3-propanediyldinitrilo)tetrakis-