ContaminantDB: Chlorazanil

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:56:53 UTC

Update Date

2016-11-09 01:16:09 UTC

Accession Number

CHEM020236

Identification

Common Name

Chlorazanil

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(4-Chlorophenyl)-1,3,5-triazine-2,4-diamine	MeSH
Chlorazanil	MeSH

Chemical Formula

C₉H₈ClN₅

Average Molecular Mass

221.650 g/mol

Monoisotopic Mass

221.047 g/mol

CAS Registry Number

500-42-5

IUPAC Name

N-(4-chlorophenyl)-6-imino-1,6-dihydro-1,3,5-triazin-2-amine

Traditional Name

N-(4-chlorophenyl)-4-imino-3H-1,3,5-triazin-2-amine

SMILES

ClC1=CC=C(NC2=NC=NC(=N)N2)C=C1

InChI Identifier

InChI=1S/C9H8ClN5/c10-6-1-3-7(4-2-6)14-9-13-5-12-8(11)15-9/h1-5H,(H3,11,12,13,14,15)

InChI Key

YRZQHIVOIFJEEE-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
Aniline or substituted anilines
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
1,3,5-triazine
Benzenoid
Heteroaromatic compound
Azacycle
Secondary amine
Organochloride
Organohalogen compound
Amine
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Primary amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.13 g/L	ALOGPS
logP	1.98	ALOGPS
logP	1.47	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.47	ChemAxon
pKa (Strongest Basic)	4.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	72.63 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	69.41 m³·mol⁻¹	ChemAxon
Polarizability	21.35 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0090000000-42d64cdbac2cb81920ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0290000000-dad9bcea097b690fe19c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9610000000-afd2efae5d1267f48c5e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0290000000-b5f1ae011625a4841a69	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-5290000000-47aa9ab5f46fc6113444	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gb9-9800000000-89b2d2d0d1d55d181055	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

10374

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

Chlorazanil (CHEM020236)

Structure for CHEM020236: Chlorazanil