12H-Phthaloperin-12-one, 8,9,10,11-tetrachloro- (CHEM010888)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:29:39 UTC
Update Date2016-11-09 01:14:17 UTC
Accession NumberCHEM010888
Identification
Common Name12H-Phthaloperin-12-one, 8,9,10,11-tetrachloro-
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC18H6Cl4N2O
Average Molecular Mass408.060 g/mol
Monoisotopic Mass405.923 g/mol
CAS Registry Number20749-68-2
IUPAC Name5,6,7,8-tetrachloro-2,11-diazapentacyclo[10.7.1.0^{2,10}.0^{4,9}.0^{16,20}]icosa-1(19),4(9),5,7,10,12,14,16(20),17-nonaen-3-one
Traditional Name5,6,7,8-tetrachloro-2,11-diazapentacyclo[10.7.1.0^{2,10}.0^{4,9}.0^{16,20}]icosa-1(19),4(9),5,7,10,12,14,16(20),17-nonaen-3-one
SMILESClC1=C(Cl)C(Cl)=C(Cl)C2=C1C(=O)N1C2=NC2=CC=CC3=C2C1=CC=C3
InChI IdentifierInChI=1S/C18H6Cl4N2O/c19-13-11-12(14(20)16(22)15(13)21)18(25)24-9-6-2-4-7-3-1-5-8(10(7)9)23-17(11)24/h1-6H
InChI KeyUBZVRROHBDDCQY-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as perimidines. These are organic compounds containing a benzene ring fused to a quinazoline ring system. They are analogues of phenalenes where two carbon atoms in exactly one ring are replaced by nitrogen atoms to form a pyrimidine.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazanaphthalenes
Sub ClassBenzodiazines
Direct ParentPerimidines
Alternative Parents
Substituents
  • Perimidine
  • Isoindolone
  • Naphthalene
  • Isoindole or derivatives
  • Aryl chloride
  • Aryl halide
  • Pyrimidine
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous halide
  • Lactam
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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 Solubility0.0002 g/LALOGPS
logP5.6ALOGPS
logP6.07ChemAxon
logS-6.3ALOGPS
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area32.67 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity102.35 m³·mol⁻¹ChemAxon
Polarizability38 ųChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000900000-d031a81cf00213a3768dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000900000-0a2ee2655d848d0b385cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-1005900000-89689cac76365212b222Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-db41b514da9570c4f175Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0000900000-db41b514da9570c4f175Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0000900000-db41b514da9570c4f175Spectrum
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 LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID88680
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available