ContaminantDB: Atraton

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:31:28 UTC

Update Date

2016-10-28 10:04:07 UTC

Accession Number

CHEM007877

Identification

Common Name

Atraton

Class

Small Molecule

Description

A diamino-1,3,5-triazine that is N-ethyl-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a methoxy group at position 6. It is an agrochemical used as a herbicide.

Contaminant Sources

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

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methoxy-4-ethylamino-6-isopropylamino-S-triazine	ChEBI
2-Methoxy-4-isopropylamino-6-ethylamino-S-triazine	ChEBI
Atratone	MeSH
N-Ethyl-6-methoxy-n'-(1-methylethyl)-1,3,5-triazine-2,4-diamine	MeSH
NEMMTD CPD	MeSH

Chemical Formula

C₉H₁₇N₅O

Average Molecular Mass

211.264 g/mol

Monoisotopic Mass

211.143 g/mol

CAS Registry Number

1610-17-9

IUPAC Name

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

Traditional Name

N-[4-(ethylimino)-6-methoxy-1,3-dihydro-1,3,5-triazin-2-ylidene]propan-2-amine

SMILES

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

InChI Identifier

InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)

InChI Key

PXWUKZGIHQRDHL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

Aminotriazines

Direct Parent

1,3,5-triazine-2,4-diamines

Alternative Parents

Substituents

2,4-diamine-s-triazine
2-methoxy-1,3,5-triazine
Alkoxy-s-triazine
Alkyl aryl ether
Secondary aliphatic/aromatic amine
N-aliphatic s-triazine
1,3,5-triazine
Heteroaromatic compound
Ether
Secondary amine
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

diamino-1,3,5-triazine (CHEBI:82220 )
methoxy-1,3,5-triazine (CHEBI:82220 )
Triazine herbicides (C19098 )

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	0.47 g/L	ALOGPS
logP	0.69	ALOGPS
logP	0.74	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	-0.97	ChemAxon
pKa (Strongest Basic)	18.15	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	57.82 m³·mol⁻¹	ChemAxon
Polarizability	23.29 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	splash10-00kg-5900000000-216b7e78c1aba68ff5f4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0ldi-9200000000-9db63dbbba7bd43e0f55	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0uxr-9500000000-ee9595d02129d1fd5330	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-00di-6900000000-77cc1a8317da7485c8c5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-00di-1930000000-0c5b9b4d356186635508	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-03di-0090000000-3ddcb54164a37b28b77f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-03di-0290000000-63af51ef1c93d0b81775	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0gb9-9600000000-b761f36a2db4422e189c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0g4i-6900000000-0caca22f3b93fa758ce1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-00di-0900000000-f918fcff5d56ed586c89	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-00di-0900000000-77603558036562b2be8f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-00di-2910000000-1103e74f7d75bf7a75b5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-00di-2910000000-89ab7a0c89a7bf4dc4f7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-03k9-0790000000-b60588501817acfc3b88	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-03k9-0890000000-bc11463e2d3fd929ef94	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-03di-0090000000-02d508284bce569095a6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-03di-0090000000-d133f146ab526bcf22de	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-03di-0090000000-d21c58c4d4136d906d1e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0g6r-6900000000-66c7b9b6c71b6bbc164e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0gb9-9600000000-63c41836bf1d60e3d06b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0ldi-9200000000-c7d621ee01645d3ec4a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ik9-2930000000-54871d12865e265a81bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a5c-9510000000-efa0eb53dadbaddfa137	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9500000000-ab14bdb254528c10fd51	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-d56890c8d2173c112a20	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9110000000-1c61534d1df00f7da2ef	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

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

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

Not Available

Chemspider ID

14620

ChEBI ID

82220

PubChem Compound ID

Not Available

Kegg Compound ID

C19098

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=21254126

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=25301341

Atraton (CHEM007877)

Structure for CHEM007877: Atraton