ContaminantDB: Guanethidine

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:25:42 UTC

Update Date

2016-11-09 01:17:27 UTC

Accession Number

CHEM022253

Identification

Common Name

Guanethidine

Class

Small Molecule

Description

An antihypertensive agent that acts by inhibiting selectively transmission in post-ganglionic adrenergic nerves. It is believed to act mainly by preventing the release of norepinephrine at nerve endings and causes depletion of norepinephrine in peripheral sympathetic nerve terminals as well as in tissues.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2-(Octahydro-1-azocinyl)ethyl)guanidine	ChEBI
2-(1'-Azacyclooctyl)ethylguanidine	ChEBI
2-(1-N,N-Heptamethyleneimino)ethylguanidine	ChEBI
Guanethidinum	ChEBI
Guanetidina	ChEBI
N-(2-Perhydroazocin-1-ylethyl)guanidine	ChEBI
Guanethidine monosulfate	HMDB
Guanethidine monosulphate	HMDB
Guanethidine sulphae	HMDB
Guanethidine sulfate (1:1)	HMDB
Guanethidine sulfate (2:1), 14C-labeled	HMDB
Octadine	HMDB
Oktadin	HMDB
monoSulfate, guanethidine	HMDB
Guanethidine sulfate	HMDB
Guanethidine sulfate (1:2)	HMDB
Guanethidine sulfate (2:1)	HMDB
Ismelin	HMDB
Isobarin	HMDB
((2-Hexahydro-1(2H)-azocinyl)ethyl)guanidine	HMDB
Sulfate, guanethidine	HMDB

Chemical Formula

C₁₀H₂₂N₄

Average Molecular Mass

198.309 g/mol

Monoisotopic Mass

198.184 g/mol

CAS Registry Number

645-43-2

IUPAC Name

2-[2-(azocan-1-yl)ethyl]guanidine

Traditional Name

ismelin

SMILES

NC(N)=NCCN1CCCCCCC1

InChI Identifier

InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)

InChI Key

ACGDKVXYNVEAGU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as guanidines. Guanidines are compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Guanidines

Direct Parent

Guanidines

Alternative Parents

Substituents

Tertiary aliphatic amine
Tertiary amine
Guanidine
Azacycle
Organoheterocyclic compound
Carboximidamide
Organopnictogen compound
Hydrocarbon derivative
Imine
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

guanidines (CHEBI:5557 )
azocanes (CHEBI:5557 )

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	2.25 g/L	ALOGPS
logP	0.89	ALOGPS
logP	0.74	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Basic)	11.77	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	67.64 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	59.7 m³·mol⁻¹	ChemAxon
Polarizability	23.67 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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 (Non-derivatized) - 70eV, Positive	splash10-05dl-9800000000-92577f077502658eda15	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0002-0900000000-63bf143534cccc53e099	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-000g-3900000000-b0c1213301460e6159e2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-000f-8900000000-a1d8b2ab68936ac02c48	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-007c-9200000000-091425f6c0c880a5afdd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0a4r-9000000000-3d40142c51842fbbf5fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-2900000000-3c0d9ad535e10192de33	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01pc-9800000000-f1d0a92cd4e7f5d5da78	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9200000000-7f351fa76ffff520f407	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4j-2900000000-85cc5b54f54b4d66b7d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2900000000-5456c549767554136a2a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9100000000-72d038e0b4bab6976722	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-ef3ffa4801d71aa44093	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-2900000000-71e448522ec8b2788ede	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dl-6900000000-7f013e5325db2e146174	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udj-0900000000-364208ae432e6172afa5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-661b5d94a8a02cdcfc2a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-4900000000-936412e2b075cbd2a91e	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum