Hydrated silica (CHEM009447)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:05:06 UTC
Update Date2016-11-09 01:14:00 UTC
Accession NumberCHEM009447
Identification
Common NameHydrated silica
ClassSmall Molecule
DescriptionA member of the class of piperidines that is piperidine in which the nitrogen is substituted with a 1-phenylcyclohexyl group. Formerly used as an anaesthetic agent, it exhibits both hallucinogenic and neurotoxic effects.
Contaminant Sources
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
FenciclidinaChEBI
PCPChEBI
PhencyclidinumChEBI
Angel dustMeSH
SerylanMeSH
Dust, angelMeSH
Phencyclidine hydrochlorideMeSH
SernylMeSH
1-(1-Phenylcyclohexyl)piperidineMeSH
Phencyclidine hydrobromideMeSH
Chemical FormulaC17H25N
Average Molecular Mass243.387 g/mol
Monoisotopic Mass243.199 g/mol
CAS Registry Number112926-00-8
IUPAC Name1-(1-phenylcyclohexyl)piperidine
Traditional Nameselma
SMILESC1CCN(CC1)C1(CCCCC1)C1=CC=CC=C1
InChI IdentifierInChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2
InChI KeyJTJMJGYZQZDUJJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentAralkylamines
Alternative Parents
Substituents
  • Aralkylamine
  • Cyclohexylamine
  • Benzenoid
  • Piperidine
  • Monocyclic benzene moiety
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Organoheterocyclic compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.0032 g/LALOGPS
logP5.31ALOGPS
logP4.49ChemAxon
logS-4.9ALOGPS
pKa (Strongest Basic)10.64ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity77.65 m³·mol⁻¹ChemAxon
Polarizability29.66 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0uyl-9740000000-a1aa5f844f1483af1bc7Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-0920000000-67053cf44c8040a3c510Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0190000000-169bbbaf9329b1569703Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-2690000000-b23ab1907da4b999f8b7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9840000000-cfc9c01b91cc06847aa7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-40ebbb38b0f7a643c4deSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-1190000000-e851147ab61218e666cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ec-9630000000-71b986393f4551b0d976Spectrum
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 IDDB03575
HMDB IDHMDB0256399
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkPhencyclidine
Chemspider ID6224
ChEBI ID8058
PubChem Compound IDNot Available
Kegg Compound IDC07575
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10379517
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=10696810
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=12206280
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=17265073
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=22467667
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=7250199
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=7968937
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=8103992
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=8855512
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=9007505
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=9786848