ContaminantDB: Proquinazid

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:19:38 UTC

Update Date

2016-11-09 01:23:00 UTC

Accession Number

CHEM043835

Identification

Common Name

Proquinazid

Class

Small Molecule

Description

A member of the class of quinazolines that is quinazolin-4-one substituted at positions 2, 3 and 6 by propoxy, propyl and iodo groups respectively. A fungicide with the potential to control powdery mildew in a range of crops including cereals and grapes.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-Iodo-2-propoxy-3-propyl-4(3H)-quinazolinone	ChEBI

Chemical Formula

C₁₄H₁₇IN₂O₂

Average Molecular Mass

372.206 g/mol

Monoisotopic Mass

372.033 g/mol

CAS Registry Number

189278-12-4

IUPAC Name

6-iodo-2-propoxy-3-propyl-3,4-dihydroquinazolin-4-one

Traditional Name

6-iodo-2-propoxy-3-propylquinazolin-4-one

SMILES

CCCOC1=NC2=C(C=C(I)C=C2)C(=O)N1CCC

InChI Identifier

InChI=1S/C14H17IN2O2/c1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3

InChI Key

FLVBXVXXXMLMOX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolines

Alternative Parents

Substituents

Quinazoline
Alkyl aryl ether
Pyrimidone
Aryl halide
Aryl iodide
Pyrimidine
Benzenoid
Heteroaromatic compound
Lactam
Ether
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organoiodide
Organohalogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:83555 )
organoiodine compound (CHEBI:83555 )
quinazolines (CHEBI:83555 )

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	0.018 g/L	ALOGPS
logP	3.41	ALOGPS
logP	4.27	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	0.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	41.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	86.09 m³·mol⁻¹	ChemAxon
Polarizability	33.33 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-3009000000-11bb6ad87a3b9c684f2b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9006000000-5c57c1e732689e552149	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9010000000-43c348460948ef764a4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0009000000-626a8523c423f33b7d6a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fr-1009000000-ecf8906054ee3e0ab663	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fs6-9073000000-67cddb8edf944f63d17d	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

83555

PubChem Compound ID

11057771

Kegg Compound ID

Not Available

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=19418441

Proquinazid (CHEM043835)

Structure for CHEM043835: Proquinazid