ContaminantDB: 1,2-Ethanediamine dihydriodide

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:48:25 UTC

Update Date

2016-11-09 01:15:42 UTC

Accession Number

CHEM017985

Identification

Common Name

1,2-Ethanediamine dihydriodide

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
EDDI	Kegg
Ethylenediamine	MeSH
Ethylenediamine dihydrogen iodide	MeSH
Ethylenediamine sulfate	MeSH
Ethylenediamine, 3H-labeled CPD	MeSH
Ethyl diamine	MeSH
Ethane-1,2-diamine	MeSH
Ethylenediamine dihydrobromide	MeSH
1,2-Diaminoethane	MeSH
Ethylenediamine (1:1) sulfite	MeSH
Ethylenediamine conjugate acid	MeSH
1,2-Ethanediamine	MeSH
Edamine	MeSH
Ethylenediamine (1:1) sulfate	MeSH
Ethylenediamine hydrochloride	MeSH
Ethylenediamine monohydrochloride	MeSH
Ethylenediamine dihydrochloride	MeSH
Ethylenediamine phosphate	MeSH
Ethylenediamine dinitrate	MeSH

Chemical Formula

C₂H₁₀I₂N₂

Average Molecular Mass

315.925 g/mol

Monoisotopic Mass

315.893 g/mol

CAS Registry Number

5700-49-2

IUPAC Name

ethane-1,2-diamine dihydroiodide

Traditional Name

ethylenediamine dihydroiodide

SMILES

I.I.NCCN

InChI Identifier

InChI=1S/C2H8N2.2HI/c3-1-2-4;;/h1-4H2;2*1H

InChI Key

IWNWLPUNKAYUAW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Monoalkylamines

Alternative Parents

Substituents

Organopnictogen compound
Hydrocarbon derivative
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organic molecular entity (CHEBI:81719 )

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	560 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-1.4	ChemAxon
logS	0.97	ALOGPS
pKa (Strongest Basic)	9.69	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.04 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	17.87 m³·mol⁻¹	ChemAxon
Polarizability	7.08 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0009000000-cc4025e03ae8623524c1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0009000000-cc4025e03ae8623524c1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0009000000-cc4025e03ae8623524c1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0009000000-120fc635d162edd03ad4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0009000000-120fc635d162edd03ad4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0009000000-120fc635d162edd03ad4	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

21921

Kegg Compound ID

C18382

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

1,2-Ethanediamine dihydriodide (CHEM017985)

Structure for CHEM017985: 1,2-Ethanediamine dihydriodide