ContaminantDB: Dimethametryn

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:37:01 UTC

Update Date

2016-11-09 01:13:43 UTC

Accession Number

CHEM008064

Identification

Common Name

Dimethametryn

Class

Small Molecule

Description

Not Available

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-[4-(Ethylimino)-6-(methylsulphanyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]-3-methylbutan-2-amine	Generator
Dimethametryn	MeSH

Chemical Formula

C₁₁H₂₁N₅S

Average Molecular Mass

255.380 g/mol

Monoisotopic Mass

255.152 g/mol

CAS Registry Number

22936-75-0

IUPAC Name

N-[4-(ethylimino)-6-(methylsulfanyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]-3-methylbutan-2-amine

Traditional Name

N-[4-(ethylimino)-6-(methylsulfanyl)-1,3-dihydro-1,3,5-triazin-2-ylidene]-3-methylbutan-2-amine

SMILES

CCN=C1NC(NC(SC)=N1)=NC(C)C(C)C

InChI Identifier

InChI=1S/C11H21N5S/c1-6-12-9-14-10(13-8(4)7(2)3)16-11(15-9)17-5/h7-8H,6H2,1-5H3,(H2,12,13,14,15,16)

InChI Key

IKYICRRUVNIHPP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as methylthio-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with a methylthio group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

1,3,5-triazines

Direct Parent

Methylthio-s-triazines

Alternative Parents

Substituents

Methylthio-s-triazine
Alkyl-2-thio-s-triazine
Aryl thioether
Alkylarylthioether
Heteroaromatic compound
Azacycle
Sulfenyl compound
Thioether
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

1,3,5-triazines (CHEBI:81813 )
Triazine herbicides (C18537 )

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	0.46 g/L	ALOGPS
logP	1.96	ALOGPS
logP	3.01	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	8.8	ChemAxon
pKa (Strongest Basic)	6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	61.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	72.85 m³·mol⁻¹	ChemAxon
Polarizability	29.37 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	splash10-0a4i-1090000000-82e2888001ec75fbc71e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-3390000000-6a2bfee12a7722373b59	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9300000000-0681b6da7b05392b108d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zfr-2290000000-1b282967b434d5ecaac2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9120000000-8027ccbaca1184ab9a73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ea-9700000000-f648860d21dbf898ea12	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

31573

Kegg Compound ID

C18537

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Dimethametryn (CHEM008064)

Structure for CHEM008064: Dimethametryn