ContaminantDB: Metamitron

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:37:54 UTC

Update Date

2016-11-09 01:13:43 UTC

Accession Number

CHEM008092

Identification

Common Name

Metamitron

Class

Small Molecule

Description

A member of the class of 1,2,4-triazines that is 1,2,4-triazin-5(4H)-one substituted by an amino group at position 4, a methyl group at position 3 and a phenyl group at position 6.

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Goltix	ChEBI
4-amino-3-Methyl-6-phenyl-1,2,4-triazin-5(4H)-one	MeSH
Metamitron	MeSH

Chemical Formula

C₁₀H₁₀N₄O

Average Molecular Mass

202.217 g/mol

Monoisotopic Mass

202.085 g/mol

CAS Registry Number

41394-05-2

IUPAC Name

4-amino-3-methyl-6-phenyl-4,5-dihydro-1,2,4-triazin-5-one

Traditional Name

metamitron

SMILES

CC1=NN=C(C(=O)N1N)C1=CC=CC=C1

InChI Identifier

InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3

InChI Key

VHCNQEUWZYOAEV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1,2,4-triazines. 1,2,4-triazines are compounds containing a triazine ring, which is a heterocyclic ring, similar to the six-member benzene ring but with three carbons replaced by nitrogen atoms, at ring positions 1, 2, and 4.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

1,2,4-triazines

Direct Parent

1,2,4-triazines

Alternative Parents

Substituents

1,2,4-triazine
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Lactam
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

1,2,4-triazines (CHEBI:6791 )
Triazinone herbicides (C10930 )

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	0.48 g/L	ALOGPS
logP	1.17	ALOGPS
logP	0.44	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	2.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.05 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	56.64 m³·mol⁻¹	ChemAxon
Polarizability	20.49 Å³	ChemAxon
Number of Rings	2	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	splash10-0udi-1910000000-91c360b3b27bc03cc61c	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	splash10-0udi-9700000000-9eb48288467d9eddb4cd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0udi-8900000000-63f720cec23c7cddd370	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0fb9-1910000000-80e4d57dfa1f5af9b375	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0ufr-2900000000-c3b4f504834e4f8d847a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-014i-0900000000-65eec74b93e245378edf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0ufr-0890000000-fd6dc5f315513eeb0214	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0udi-0090000000-e82fd85b4744362799c6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-014i-0900000000-1ff0a9cca1f6ef77b132	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0fb9-1910000000-b97cdd92a98c8e118d1f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0ufr-2900000000-6e6dc62fdb9ee675fd53	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0udi-0090000000-346d503aa5e3bd5ac64e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0udi-0090000000-b9918411adbcc397ab90	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-00b9-0900000000-9c499740aceffd050e9a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0udi-3900000000-328c6097489c8eceeab2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-00b9-0900000000-6b0236661c3cfe60299d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0udi-0970000000-070d19942ed492e1133f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0udi-0090000000-ac423251b639ac7606b7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-0fb9-0920000000-5b1c07fdc880d70a8234	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 80V, Positive	splash10-0udi-2900000000-2bc7f6d54a1c7e8d37e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0090000000-90a1dcea7e5848b5f534	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-1490000000-05adedcb342d6e3a4c47	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9600000000-b1c03b237e41c4f69a5f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0390000000-3c931afcd8470f426836	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1900000000-2e72070420310cb85845	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066u-6900000000-435e0590d8b66386aa2d	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

Not Available

ChEBI ID

6791

PubChem Compound ID

38854

Kegg Compound ID

C10930

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=23135307

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24240634

Metamitron (CHEM008092)

Structure for CHEM008092: Metamitron