ContaminantDB: Procymidone

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:37:23 UTC

Update Date

2016-11-09 01:13:43 UTC

Accession Number

CHEM008075

Identification

Common Name

Procymidone

Class

Small Molecule

Description

Not Available

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds
Suspected Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3,5-Dichlorophenyl)-1,2-dimethylcyclopropane-1,2-dicarboximide	MeSH
Procymidox	MeSH
Sumilex	MeSH
Sumisclex	MeSH
Dicyclidine	MeSH
Procymidone	MeSH

Chemical Formula

C₁₃H₁₁Cl₂NO₂

Average Molecular Mass

284.140 g/mol

Monoisotopic Mass

283.017 g/mol

CAS Registry Number

32809-16-8

IUPAC Name

3-(3,5-dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

Traditional Name

procymidone

SMILES

CC12CC1(C)C(=O)N(C2=O)C1=CC(Cl)=CC(Cl)=C1

InChI Identifier

InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3

InChI Key

QXJKBPAVAHBARF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Phenylpiperidines

Direct Parent

Phenylpiperidines

Alternative Parents

Substituents

Phenylpiperidine
1-phenylpyrrolidine
1,3-dichlorobenzene
Piperidinedione
Chlorobenzene
Delta-lactam
Halobenzene
Piperidinone
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Carboxylic acid imide, n-substituted
Benzenoid
2-pyrrolidone
Pyrrolidone
Carboxylic acid imide
Pyrrolidine
Pyrrole
Dicarboximide
Lactam
Carboxylic acid derivative
Azacycle
Organooxygen compound
Organopnictogen compound
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organohalogen compound
Organochloride
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Dicarboximide fungicides (C10986 )

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	0.091 g/L	ALOGPS
logP	2.83	ALOGPS
logP	3.39	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	37.38 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	68.31 m³·mol⁻¹	ChemAxon
Polarizability	27.44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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	splash10-014i-9130000000-881976a7456120a4fb6b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-001i-0090000000-70cdd18d786372dee8b5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a59-0090000000-99152dbf674052cc900f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-014i-6920000000-3e492402b23f36cc6f1b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-014i-8940000000-d8c8c007c72060d1996b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-001i-0090000000-2d2ed954680ad1cd59a0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0aos-5490000000-f104c10b266f4fa48bcc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-014s-9770000000-3fcf0595d5fd32b7a329	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-001i-1190000000-43afebc5f76cc891f054	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0090000000-f88c6c79aa1c78fbc1d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0090000000-8c94b04c06ff04d5a347	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9030000000-bf2e46bf388f2d7e406d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-8972a37eee23327100b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0090000000-54460c04f72cec21f35e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014r-9650000000-ec236208e07f366c1fee	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

HMDB0259564

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

33326

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

C10986

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Procymidone (CHEM008075)

Structure for CHEM008075: Procymidone