ContaminantDB: Terbumeton

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:34:53 UTC

Update Date

2026-08-18 02:45:05 UTC

Accession Number

CHEM007984

Identification

Common Name

Terbumeton

Class

Small Molecule

Description

A diamino-1,3,5-triazine that is N-tert-butyl-N'-ethyl-1,3,5-triazine-2,4-diamine substituted by a methoxy group at position 6. It is an agrochemical used as a herbicide.

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
2-(Tert-butylamino)-4-(ethylamino)-6-methoxy-S--triazine	ChEBI
N-(1,1-Dimethylethyl)-n'-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine	ChEBI
N(2)-Tert-butyl-N(4)-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine	ChEBI
Terbuthylon	ChEBI
2-Amino-4-tert-butylamino-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine	MeSH
Terbumeton	MeSH

Chemical Formula

C₁₀H₁₉N₅O

Average Molecular Mass

225.296 g/mol

Monoisotopic Mass

225.159 g/mol

CAS Registry Number

33693-04-8

IUPAC Name

2-N-tert-butyl-4-N-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine

Traditional Name

N-tert-butyl-4-(ethylimino)-6-methoxy-1H-1,3,5-triazin-2-amine

SMILES

CCN=C1N=C(NC(C)(C)C)NC(OC)=N1

InChI Identifier

InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)

InChI Key

BCQMBFHBDZVHKU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

Aminotriazines

Direct Parent

1,3,5-triazine-2,4-diamines

Alternative Parents

Substituents

2,4-diamine-s-triazine
2-methoxy-1,3,5-triazine
Alkoxy-s-triazine
Alkyl aryl ether
Secondary aliphatic/aromatic amine
N-aliphatic s-triazine
1,3,5-triazine
Heteroaromatic compound
Ether
Secondary amine
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

diamino-1,3,5-triazine (CHEBI:81947 )
methoxy-1,3,5-triazine (CHEBI:81947 )
Triazine herbicides (C18768 )

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	0.34 g/L	ALOGPS
logP	1.03	ALOGPS
logP	1.04	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	8.26	ChemAxon
pKa (Strongest Basic)	6.92	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	62.46 m³·mol⁻¹	ChemAxon
Polarizability	25.14 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	splash10-004i-0790000000-5d9760bd320374d70f52	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0910000000-056962527298cb769be5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6x-6900000000-a7cac2103a0258613a48	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00xr-1930000000-05537b731916cc9c2180	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-9640000000-6cf64bb2d400fac31268	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9300000000-cb15d95c4c5e8ce15707	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

81947

PubChem Compound ID

36584

Kegg Compound ID

C18768

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=16674993

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24607694

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=25365583

Terbumeton (CHEM007984)

Structure for CHEM007984: Terbumeton