Milk Composition Database: Showing metabocard for Simazine (BMDB0063634)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-11-08 19:40:12 UTC

Update Date

2020-06-04 23:01:27 UTC

MCDB ID

BMDB0063634

Secondary Accession Numbers

BMDB63634

Metabolite Identification

Common Name

Simazine

Description

Simazine is a diamino-1,3,5-triazine that is N,N'-diethyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a chloro-1,3,5-triazine and a diamino-1,3,5-triazine.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,4-Bis(ethylamino)-6-chloro-1,3,5-triazine	ChEBI
2,4-Bis(ethylamino)-6-chloro-S-triazine	ChEBI
2-Chloro-4,6-bis(ethylamino)-1,3,5-triazine	ChEBI
2-Chloro-4,6-bis(ethylamino)-S-triazine	ChEBI
6-Chloro-N,n'-diethyl-[1,3,5]triazin-2,4-diamine	ChEBI
6-Chloro-N(2),N(4)-diethyl-1,3,5-triazine-2,4-diamine	ChEBI
Gesatop	ChEBI
Princep	ChEBI
Simanex	ChEBI
Herbazin-50	MeSH
Herbazin 50	MeSH
Herbazin50	MeSH

Chemical Formula

C₇H₁₂ClN₅

Average Molecular Weight

201.657

Monoisotopic Molecular Weight

201.078123116

IUPAC Name

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

Traditional Name

N-[4-chloro-6-(ethylimino)-1,3-dihydro-1,3,5-triazin-2-ylidene]ethanamine

CAS Registry Number

122-34-9

SMILES

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

InChI Identifier

InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)

InChI Key

ODCWYMIRDDJXKW-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

1,3,5-triazines

Direct Parent

Chloro-s-triazines

Alternative Parents

Substituents

Chloro-s-triazine
Aryl halide
Aryl chloride
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Organochloride
Organohalogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

diamino-1,3,5-triazine (CHEBI:27496 )
chloro-1,3,5-triazine (CHEBI:27496 )
Triazine herbicides (C11172 )
<i>s</i>-triazine (CPD-9355 )

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	1.28	ALOGPS
logP	1.34	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	7.45	ChemAxon
pKa (Strongest Basic)	5.28	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	2	ChemAxon
Refractivity	52.23 m³·mol⁻¹	ChemAxon
Polarizability	20.8 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	splash10-00b9-6910000000-6f6b1db95e5cccd40b3f	2021-09-24	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 - 45V, Positive	splash10-0ul0-2940000000-30748c0e2f5b82122f7f	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0udi-0090000000-3e6023b6250decbed346	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0fk9-0930000000-8466abb0e5695be2230c	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0fk9-0940000000-494887c450be4e0bfdeb	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0ul0-3930000000-c0c85fd651a37dad8931	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0gb9-9300000000-0b08d00c2d7364671fff	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0v4j-9600000000-57b2139a668014996ab0	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-00di-0900000000-9919aee0cbe7d1711f5f	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0002-0900000000-6bf03adbaeef3e6ff012	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0udi-0590000000-e8d76becfcf4abb9b434	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0udi-0090000000-e04c3b23b2c44d0cd2e9	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 80V, Positive	splash10-0udi-4900000000-36e642f3a70c9c883515	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0fl0-0910000000-cbb03ebba1105d912842	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0ul0-3920000000-c6dbff95726e49eb75a0	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0900000000-26f2121606fb90189a41	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0002-0920000000-0c6930de734cdd1d492a	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0590000000-554571e4ddb17bb31bc0	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0v5a-7900000000-3e5ae9cb5c0f037f4a14	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0udi-0590000000-06c08d64ab959b2d694f	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0290000000-7af8d2aec614ed62e696	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fk9-2950000000-2e6e03117a62e4f44059	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9400000000-eafdd57a078143a4732f	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f79-2930000000-13f0420da11a492b7f7e	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ukc-9840000000-51df93e4d6d15aa43ab6	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-8900000000-cd303711ba1aab711ad2	2016-08-03	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0udu-9620000000-8505155b2e594b1bb091	2014-10-20	View Spectrum

Concentrations

Status	Value		Reference	Details
Detected and Quantified	<=0.00992 uM		PMID: 3381593	details

External Links

HMDB ID

HMDB0258294

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5027

KEGG Compound ID

C11172

BioCyc ID

CPD-9355

BiGG ID

Not Available

Wikipedia Link

Simazine

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

27496

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 Simazine (BMDB0063634)

Structure for BMDB0063634 (Simazine)