ContaminantDB: Simazine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (12)XML

Record Information

Version

1.0

Creation Date

2013-04-25 07:56:54 UTC

Update Date

2016-10-28 10:04:43 UTC

Accession Number

CHEM002883

Identification

Common Name

Simazine

Class

Small Molecule

Description

Simazine is a herbicide of the triazine class. The compound is used to control broad-leaved weeds and annual grasses.

Contaminant Sources

Clean Air Act Chemicals
EPA Endocrine Screening
HPV EPA Chemicals
IARC Carcinogens Group 3
My Exposome Chemicals
STOFF IDENT Compounds
Suspected Compounds – Schymanski Project
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Amine
Herbicide
Household Toxin
Organic Compound
Organochloride
Pesticide
Synthetic Compound

Chemical 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 Mass

201.657 g/mol

Monoisotopic Mass

201.078 g/mol

CAS Registry Number

122-34-9

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

SMILES

CCNC1=NC(NCC)=NC(Cl)=N1

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 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Cytoplasm
Extracellular

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

herbicide

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.38 g/L	ALOGPS
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	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00b9-6910000000-6f6b1db95e5cccd40b3f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0ul0-2940000000-30748c0e2f5b82122f7f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0udi-0090000000-3e6023b6250decbed346	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0fk9-0930000000-8466abb0e5695be2230c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0fk9-0940000000-494887c450be4e0bfdeb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0ul0-3930000000-c0c85fd651a37dad8931	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0gb9-9300000000-0b08d00c2d7364671fff	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0v4j-9600000000-57b2139a668014996ab0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-00di-0900000000-9919aee0cbe7d1711f5f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0002-0900000000-6bf03adbaeef3e6ff012	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0udi-0590000000-e8d76becfcf4abb9b434	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0udi-0090000000-e04c3b23b2c44d0cd2e9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 80V, Positive	splash10-0udi-4900000000-36e642f3a70c9c883515	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0fl0-0910000000-cbb03ebba1105d912842	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0ul0-3920000000-c6dbff95726e49eb75a0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0900000000-26f2121606fb90189a41	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0002-0920000000-0c6930de734cdd1d492a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0590000000-554571e4ddb17bb31bc0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0v5a-7900000000-3e5ae9cb5c0f037f4a14	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0udi-0590000000-06c08d64ab959b2d694f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0290000000-7af8d2aec614ed62e696	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fk9-2950000000-2e6e03117a62e4f44059	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9400000000-eafdd57a078143a4732f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f79-2930000000-13f0420da11a492b7f7e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ukc-9840000000-51df93e4d6d15aa43ab6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-8900000000-cd303711ba1aab711ad2	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0udu-9620000000-8505155b2e594b1bb091	Spectrum