ContaminantDB: Galegine

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:30:09 UTC

Update Date

2016-11-09 01:18:07 UTC

Accession Number

CHEM025608

Identification

Common Name

Galegine

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(3-Methylbut-2-en-1-yl)guanidine; sulfate	Generator
N-(3-Methylbut-2-en-1-yl)guanidine; sulphate	Generator
N-(3-Methylbut-2-en-1-yl)guanidine; sulphuric acid	Generator

Chemical Formula

C₆H₁₅N₃O₄S

Average Molecular Mass

225.266 g/mol

Monoisotopic Mass

225.078 g/mol

CAS Registry Number

Not Available

IUPAC Name

2-(3-methylbut-2-en-1-yl)guanidine; sulfuric acid

Traditional Name

(3-methyl-2-butenyl)-guanidine; sulfuric acid

SMILES

OS(O)(=O)=O.CC(C)=CCN=C(N)N

InChI Identifier

InChI=1S/C6H13N3.H2O4S/c1-5(2)3-4-9-6(7)8;1-5(2,3)4/h3H,4H2,1-2H3,(H4,7,8,9);(H2,1,2,3,4)

InChI Key

IMNZDWZLEPDBAP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organic sulfuric acids. These are organic compounds containing the sulfuric acid functional group, with the generic structure HOS(=O)(=O)OH.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Organic sulfuric acids

Direct Parent

Organic sulfuric acids

Alternative Parents

Substituents

Sulfuric acid
Guanidine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen 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
logP	0.35	ChemAxon
pKa (Strongest Basic)	11.96	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	64.4 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	39.46 m³·mol⁻¹	ChemAxon
Polarizability	14.94 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	splash10-004i-0090000000-47a6f8fa6cd28f9c5650	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0090000000-47a6f8fa6cd28f9c5650	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0090000000-47a6f8fa6cd28f9c5650	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-50989b99dcd78330b46f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0090000000-50989b99dcd78330b46f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0090000000-50989b99dcd78330b46f	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

HMDB0302415

FooDB ID

FDB004486

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

79812

ChEBI ID

Not Available

PubChem Compound ID

Not Available

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

Galegine (CHEM025608)

Structure for CHEM025608: Galegine