ContaminantDB: 1,3,5-Triazin-2(1H)-one, tetrahydro-

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:34:47 UTC

Update Date

2016-11-09 01:15:04 UTC

Accession Number

CHEM014716

Identification

Common Name

1,3,5-Triazin-2(1H)-one, tetrahydro-

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Not Available

Chemical Formula

C₇H₃Cl₂N₃

Average Molecular Mass

200.020 g/mol

Monoisotopic Mass

198.970 g/mol

CAS Registry Number

7098-14-8

IUPAC Name

5,8-dichloropyrido[2,3-d]pyridazine

Traditional Name

5,8-dichloropyrido[2,3-d]pyridazine

SMILES

ClC1=NN=C(Cl)C2=C1C=CC=N2

InChI Identifier

InChI=1S/C7H3Cl2N3/c8-6-4-2-1-3-10-5(4)7(9)12-11-6/h1-3H

InChI Key

QNGKPMNRSDSBMD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pyridazines and derivatives. Pyridazines and derivatives are compounds containing a pyridazine ring, which is a six-member aromatic ring containing two nitrogen atoms at positions 1 and 2, and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyridazines and derivatives

Direct Parent

Pyridazines and derivatives

Alternative Parents

Substituents

Pyridine
Pyridazine
Aryl halide
Aryl chloride
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Organochloride
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	0.53 g/L	ALOGPS
logP	1.63	ALOGPS
logP	1.58	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	0.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.67 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	49.42 m³·mol⁻¹	ChemAxon
Polarizability	16.98 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-e7764b02ae99f3742796	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-1415b08b4138cb340162	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dj-0900000000-63838c6e321364dd180a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-277f4568248066494353	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-2a955fbd06cb999883a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0900000000-75ed89e0d0bb80f1e06a	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

Not Available

PubChem Compound ID

279915

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

1,3,5-Triazin-2(1H)-one, tetrahydro- (CHEM014716)

Structure for CHEM014716: 1,3,5-Triazin-2(1H)-one, tetrahydro-