ContaminantDB: metabolite B-1 of Chloridazon

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

Record Information

Version

1.0

Creation Date

2016-06-03 09:57:47 UTC

Update Date

2016-11-09 01:22:42 UTC

Accession Number

CHEM042556

Identification

Common Name

metabolite B-1 of Chloridazon

Class

Small Molecule

Description

A pyridazinone that is pyridazin-3(2H)-one substituted by an amino group at position 5, a chloro group at position 4 and a methyl group at position 2. It is a metabolite of the herbicide chloridazone.jfuyklriltoil

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Not Available

Chemical Formula

C₅H₆ClN₃O

Average Molecular Mass

159.570 g/mol

Monoisotopic Mass

159.020 g/mol

CAS Registry Number

17254-80-7

IUPAC Name

5-amino-4-chloro-2-methyl-2,3-dihydropyridazin-3-one

Traditional Name

5-amino-4-chloro-2-methylpyridazin-3-one

SMILES

CN1N=CC(N)=C(Cl)C1=O

InChI Identifier

InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3

InChI Key

XNSGCNYTNLWRKM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pyridazinones. Pyridazinones are compounds containing a pyridazine ring which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyridazines and derivatives

Direct Parent

Pyridazinones

Alternative Parents

Substituents

Aminopyridazine
Pyridazinone
Aryl chloride
Aryl halide
Heteroaromatic compound
Vinylogous amide
Lactam
Azacycle
Amine
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organochlorine compound (CHEBI:83480 )
primary arylamine (CHEBI:83480 )
pyridazinone (CHEBI:83480 )

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	4.44 g/L	ALOGPS
logP	-0.42	ALOGPS
logP	-0.55	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	19.79	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.69 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	39.27 m³·mol⁻¹	ChemAxon
Polarizability	14.06 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-4c8400c3d72e0c236da2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-1900000000-23fba17eeab2167e0a05	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abc-9100000000-c88ff3d513cd8afcbe9c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-10626091c95e2926e458	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ufr-1900000000-48b27b4d4e5059ecaa6d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fbc-9500000000-0d0af18b091202279bd3	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

83480

PubChem Compound ID

594330

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

metabolite B-1 of Chloridazon (CHEM042556)

Structure for CHEM042556: metabolite B-1 of Chloridazon