Showing Compound Cyanazine (FDB097412)

Record Information

Version

1.0

Creation date

2020-04-03 05:32:55 UTC

Update date

2020-04-03 05:32:57 UTC

Primary ID

FDB097412

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Cyanazine

Description

Cyanazine, also known as bladex or fortrol, belongs to the class of organic compounds known as aminotriazines. These are organic compounds containing an amino group attached to a triazine ring. Cyanazine is found, on average, in the highest concentration within milk (cow). This could make cyanazine a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Cyanazine.

CAS Number

Not Available

Structure

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

Synonyms

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Synonym	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
2-Chloro-4-(1-cyano-1-methylethylamino)-6-ethylamino-S-triazine	MeSH
Bladex	ChEBI
Bladex 80W	MeSH
Fortrol	ChEBI

Showing 1 to 8 of 8 entries

Predicted Properties

Property	Value	Source
Water Solubility	2.03 g/L	ALOGPS
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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C9H13ClN6

IUPAC name

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

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

Isomeric SMILES

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

Average Molecular Weight

240.693

Monoisotopic Molecular Weight

240.089022153

Classification

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 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0006-9730000000-6bb19a043467c779e47f	2014-10-20	View Spectrum
Predicted GC-MS	Cyanazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01ta-6980000000-4b8733d4472817ccad42	Spectrum
Predicted GC-MS	Cyanazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-01ox-0090000000-8e03c608e4ecfaf90c13	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0006-0090000000-6585794cbc4e543c9b8f	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-03di-2590000000-1b39858946aacd149e6a	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0jc1-7920000000-91acdf98c918dd96d9e7	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-03di-0090000000-57d11e5613637c38c03d	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0jc1-7920000000-99290c625657c9533c84	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-03di-0190000000-9f60c6ecd3fc6d946951	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-03di-5970000000-7141fe81147ff1a63c72	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0v5a-9500000000-e2336b781a7a957b816b	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0gb9-9300000000-13a9aa91a7106cfda850	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0006-0090000000-a3de9283c64520eb53e2	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0006-0090000000-1e78b34c1fd0a000adcd	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0006-0090000000-073d815bfb9db5aeffad	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0006-0090000000-a738ecc79bbaa09be430	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0v59-8910000000-cff2df92578552876df5	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0uxr-9600000000-f88dd60d34c00e4ba488	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-03di-0090000000-81ecbd9903caeea91ff8	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-03di-5980000000-fe5a8d18a929a2307e75	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-03di-0190000000-81f9ceb53cf7a047ca73	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0190000000-35f8bb8e2a252c70713b	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0229-3960000000-40891c255a6257a699fa	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02tc-9500000000-970af82793125916dbe5	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1920000000-d9833e00e48ea55b834a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dr-3390000000-fd6a4d009a0df25e5e11	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0v0u-4900000000-b8b87e43799e4fdc1e2a	2016-08-03	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.40 MHz, CDCl₃, experimental)		Spectrum

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Cyanazine (FDB097412)

Structure for FDB097412 (Cyanazine)