ContaminantDB: Ethirimol

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:36:49 UTC

Update Date

2016-11-09 01:15:40 UTC

Accession Number

CHEM017762

Identification

Common Name

Ethirimol

Class

Small Molecule

Description

An aminopyrimidine that is 2-ethylaminopyrimidin-4-one carrying butyl and methyl substituents at positions 5 and 6 respectively. A fungicide first marketed in 1970 and used as a seed treatment for diseaases such as damping-off, it is not licensed for use within the European Union.

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Ethylamino-4-methyl-5-N-butyl-6-hydroxypyrimidine	ChEBI
5-Butyl-2-(ethylamino)-6-methyl-4(1H)-pyrimidinone	ChEBI
5-Butyl-2-(ethylamino)-6-methyl-4-pyrimidinol	ChEBI
5-N-Butyl-2-ethylamino-4-hydroxy-6-methylpyrimidine	ChEBI
5-Butyl-2-ethylamino-4-hydroxy-6-methylpyrimidine	MeSH
Ethirimol	MeSH
Milgo	MeSH
milgo e	MeSH
Milstem	MeSH

Chemical Formula

C₁₁H₁₉N₃O

Average Molecular Mass

209.293 g/mol

Monoisotopic Mass

209.153 g/mol

CAS Registry Number

23947-60-6

IUPAC Name

5-butyl-2-(ethylimino)-6-methyl-1,2-dihydropyrimidin-4-ol

Traditional Name

5-butyl-2-(ethylimino)-6-methyl-1H-pyrimidin-4-ol

SMILES

CCCCC1=C(C)NC(=NCC)N=C1O

InChI Identifier

InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15)

InChI Key

BBXXLROWFHWFQY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as hydroxypyrimidines. These are organic compounds containing a hydroxyl group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Hydroxypyrimidines

Alternative Parents

Substituents

Hydroxypyrimidine
Hydropyrimidine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aminopyrimidine (CHEBI:81989 )
pyrimidone (CHEBI:81989 )
secondary amino compound (CHEBI:81989 )
pyrimidine fungicide (CHEBI:81989 )
Pyrimidine fungicides (C18828 )

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	0.5 g/L	ALOGPS
logP	2.21	ALOGPS
logP	2.21	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.99	ChemAxon
pKa (Strongest Basic)	1.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	56.98 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	62.17 m³·mol⁻¹	ChemAxon
Polarizability	24.54 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1390000000-b691089d716260cd70e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01qc-3930000000-eec2b8e08f3dade3d2ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9300000000-dbffbb2a5cf1cced734e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-3790000000-95f0248d19cd6d397a47	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a5c-8940000000-c9efffb06de25464e59c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000f-8900000000-5b0fdf173238099dbb1f	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

81989

PubChem Compound ID

32152

Kegg Compound ID

C18828

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11407590

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=18944340

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=4833650

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=4927739

Ethirimol (CHEM017762)

Structure for CHEM017762: Ethirimol