Pencycuron (CHEM017802)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:39:20 UTC
Update Date2016-11-09 01:15:40 UTC
Accession NumberCHEM017802
Identification
Common NamePencycuron
ClassSmall Molecule
DescriptionA member of the class of phenylureas that is urea which is substituted by p-chlorobenzyl and cyclopentyl groups at position 1 and a phenyl group at position 3. A fungicide used to control diseases caused by Rhizoctonia solani and Pellicularia spp. It is not highly toxic to mammals but is moderately toxic to birds, most aquatic organisms, honeybees and earthworms.
Contaminant Sources
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1-(p-Chlorobenzyl)-1-cyclopentyl-3-phenylureaChEBI
1-[(4-Chlorophenyl)methyl]-1-cyclopentyl-3-phenylureaChEBI
[(Chlorophenyl)-methyl]-N-cyclopentyl-n'-phenylureaChEBI
MoncerenChEBI
N-((4-Chlorophenyl)methyl)-N-cyclopentyl-n'-phenylureaChEBI
1-(4-Chlorobenzyl)-1-cyclopentyl-3-phenylureaMeSH
PencycuronMeSH
Chemical FormulaC19H21ClN2O
Average Molecular Mass328.840 g/mol
Monoisotopic Mass328.134 g/mol
CAS Registry Number66063-05-6
IUPAC NameN-[(4-chlorophenyl)methyl]-N-cyclopentyl-N'-phenylcarbamimidic acid
Traditional Namepencycuron
SMILESOC(=NC1=CC=CC=C1)N(CC1=CC=C(Cl)C=C1)C1CCCC1
InChI IdentifierInChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23)
InChI KeyOGYFATSSENRIKG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentChlorobenzenes
Alternative Parents
Substituents
  • Chlorobenzene
  • Aryl chloride
  • Aryl halide
  • Isourea
  • Carboximidic acid derivative
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0027 g/LALOGPS
logP4.8ALOGPS
logP4.77ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)-9.3ChemAxon
pKa (Strongest Basic)15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area35.83 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity96.37 m³·mol⁻¹ChemAxon
Polarizability35.75 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0039000000-9a2b80117addd8b09e73Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-5292000000-491a5e8091e282271a02Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9300000000-2fedf5c3d2d50ff1725aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1159000000-8183dd28187e258851feSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6u-5394000000-0407d8a2759b0054cf22Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9610000000-c475f2b4480839a2080dSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkPencycuron
Chemspider IDNot Available
ChEBI ID7957
PubChem Compound ID91692
Kegg Compound IDC11012
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11405276
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=16052708
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=16083758
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=16187259
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=17090495
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=19616894
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=20088408
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=24875866
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=24901963
10.