ContaminantDB: Terbuthylazine

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:32:05 UTC

Update Date

2016-10-28 10:04:44 UTC

Accession Number

CHEM007896

Identification

Common Name

Terbuthylazine

Class

Small Molecule

Description

A diamino-1,3,5-triazine that is N-tert-butyl-N'-methyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6.

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds
Suspected Compounds
Suspected Compounds - Waste Water
Suspected Compounds – Schymanski Project
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Terbuthylazine	ChEBI
Terbutylethylazine	ChEBI
Click 500 SC	MeSH
Terbythylazine	MeSH
Terbutylazine	MeSH
Gardoprim	MeSH

Chemical Formula

C₉H₁₆ClN₅

Average Molecular Mass

229.710 g/mol

Monoisotopic Mass

229.109 g/mol

CAS Registry Number

5915-41-3

IUPAC Name

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

Traditional Name

terbuthylazine

SMILES

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

InChI Identifier

InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)

InChI Key

FZXISNSWEXTPMF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aminotriazines. These are organic compounds containing an amino group attached to a triazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

Aminotriazines

Direct Parent

Aminotriazines

Alternative Parents

Substituents

Amino-1,3,5-triazine
Chloro-s-triazine
Halo-s-triazine
Aminotriazine
Secondary aliphatic/aromatic amine
Aryl chloride
Aryl halide
1,3,5-triazine
Heteroaromatic compound
Secondary amine
Azacycle
Hydrocarbon derivative
Organonitrogen compound
Organochloride
Organohalogen compound
Organic nitrogen compound
Amine
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

diamino-1,3,5-triazine (CHEBI:30263 )
chloro-1,3,5-triazine (CHEBI:30263 )
Triazine herbicides (C18810 )

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	0.28 g/L	ALOGPS
logP	2.02	ALOGPS
logP	1.65	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	5.42	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	3	ChemAxon
Refractivity	61.28 m³·mol⁻¹	ChemAxon
Polarizability	24.29 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	splash10-0nvr-6950000000-fbb4e40bf19fed84190c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0g02-9600000000-c213b535b0b2e0ca6465	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0089-0690000000-e0923acbf960e62fd72c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-00dj-5900000000-78ddfb44167cb92d6198	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-00di-0900000000-0698bb24a9ec7b63b2d7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0089-0890000000-5d594a565d0c417b06ca	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-00di-1900000000-319231a0f667cc4154c9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-00dj-5900000000-c4191a4f92f2f46be995	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-00di-1900000000-494a645cf9423daa6934	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-00di-0900000000-baccc4c59bedcefc72da	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0uxs-9800000000-a78abb3f8464c4d33626	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-00dj-5900000000-2a110cd6e593bed652b1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0gi1-9800000000-d15da430851dad02d9d4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 25V, Positive	splash10-00e9-0940000000-91b38b1062acdbbc0c11	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0089-0890000000-60a091e2642434961a11	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-001i-0090000000-ede17486df5c097b5e65	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-00di-0900000000-da039a63a38dc8850465	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-00di-0900000000-a1f60012c9a72c96c822	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0002-1900000000-c594c51bd532f9faad88	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0g02-9600000000-53cf2f7da56802ca7cdc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0490000000-c90fd6d15b7029034cb0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0930000000-c16a40931120d947eac1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0h2g-9700000000-53db7531ad9b6effb01e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-1920000000-451d18a1723640bb7513	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0umi-4390000000-d72f1b5255f39d33e76a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0uml-4900000000-960855002697ac2cf9a6	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

Status	Value	Unit	Sample Location	Reference

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0258829

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

Terbuthylazine

Chemspider ID

20848

ChEBI ID

30263

PubChem Compound ID

Not Available

Kegg Compound ID

C18810

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=16526725

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23280488

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=23288680

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=24468338

Terbuthylazine (CHEM007896)

Structure for CHEM007896: Terbuthylazine