Milk Composition Database: Showing metabocard for Cyanazine (BMDB0063632)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-11-08 19:40:02 UTC

Update Date

2020-06-04 23:01:22 UTC

MCDB ID

BMDB0063632

Secondary Accession Numbers

BMDB63632

Metabolite Identification

Common Name

Cyanazine

Description

Cyananin belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Cyananin is considered to be a practically insoluble (in water) and relatively neutral molecule. Within the cell, cyananin is primarily located in the membrane (predicted from logP). Outside of the human body, cyananin can be found in potato. This makes cyananin a potential biomarker for the consumption of this food product.

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
2-([4-Chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino)-2-methylpropanenitrile	ChEBI
2-[[4-Chloro-6-(ethylamino)-S-triazin-2-yl]amino]-2-methylpropionitrile	ChEBI
2-Chloro-4-(1-cyano-1-methylethylamino)-6-ethylamine-1,3,5-triazine	ChEBI
2-Chloro-4-(1-cyano-1-methylethylamino)-6-ethylamino-1,3,5-triazine	ChEBI
Bladex	ChEBI
Fortrol	ChEBI
2-Chloro-4-(1-cyano-1-methylethylamino)-6-ethylamino-S-triazine	MeSH
Bladex 80W	MeSH

Chemical Formula

C₉H₁₃ClN₆

Average Molecular Weight

240.693

Monoisotopic Molecular Weight

240.089022153

IUPAC Name

2-{[4-chloro-6-(ethylimino)-1,6-dihydro-1,3,5-triazin-2-yl]amino}-2-methylpropanenitrile

Traditional Name

payze

CAS Registry Number

21725-46-2

SMILES

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

InChI Identifier

InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)

InChI Key

MZZBPDKVEFVLFF-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
Azacycle
Nitrile
Carbonitrile
Secondary amine
Organonitrogen compound
Organochloride
Organohalogen compound
Amine
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

chloro-1,3,5-triazine (CHEBI:38069 )
1,3,5-triazinylamino nitrile (CHEBI:38069 )
Triazine herbicides (C14299 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.29	ALOGPS
logP	1.14	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	8.93	ChemAxon
pKa (Strongest Basic)	3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	84.93 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	61.75 m³·mol⁻¹	ChemAxon
Polarizability	24.15 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	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ta-6980000000-4b8733d4472817ccad42	2021-09-23	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-01ox-0090000000-8e03c608e4ecfaf90c13	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0006-0090000000-6585794cbc4e543c9b8f	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-03di-2590000000-1b39858946aacd149e6a	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0jc1-7920000000-91acdf98c918dd96d9e7	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-03di-0090000000-57d11e5613637c38c03d	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0jc1-7920000000-99290c625657c9533c84	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-03di-0190000000-9f60c6ecd3fc6d946951	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-03di-5970000000-7141fe81147ff1a63c72	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0v5a-9500000000-e2336b781a7a957b816b	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0gb9-9300000000-13a9aa91a7106cfda850	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0006-0090000000-a3de9283c64520eb53e2	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0006-0090000000-1e78b34c1fd0a000adcd	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0006-0090000000-073d815bfb9db5aeffad	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0006-0090000000-a738ecc79bbaa09be430	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0v59-8910000000-cff2df92578552876df5	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0uxr-9600000000-f88dd60d34c00e4ba488	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-03di-0090000000-81ecbd9903caeea91ff8	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-03di-5980000000-fe5a8d18a929a2307e75	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-03di-0190000000-81f9ceb53cf7a047ca73	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0190000000-35f8bb8e2a252c70713b	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0229-3960000000-40891c255a6257a699fa	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02tc-9500000000-970af82793125916dbe5	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1920000000-d9833e00e48ea55b834a	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dr-3390000000-fd6a4d009a0df25e5e11	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0v0u-4900000000-b8b87e43799e4fdc1e2a	2016-08-03	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0006-9730000000-6bb19a043467c779e47f	2014-10-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)	Not Available	2014-10-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.40 MHz, CDCl₃, experimental)	Not Available	2014-10-20	View Spectrum

Concentrations

Status	Value		Reference	Details
Detected and Quantified	<=0.00831 uM		PMID: 3381593	details

External Links

HMDB ID

HMDB0250604

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB097412

KNApSAcK ID

Not Available

Chemspider ID

28552

KEGG Compound ID

C14299

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cyanazine

METLIN ID

Not Available

PubChem Compound

30773

PDB ID

Not Available

ChEBI ID

38069

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Tekel' J, Farkas P, Schultzova K, Kovacicova J, Szokolay A: Analysis of triazine herbicides residues in butter and pasteurized milk. Z Lebensm Unters Forsch. 1988 Apr;186(4):319-22. [PubMed:3381593 ]

Showing metabocard for Cyanazine (BMDB0063632)

Structure for BMDB0063632 (Cyanazine)