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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2017-03-16 03:41:03 UTC
Update Date2019-07-23 07:18:09 UTC
HMDB IDHMDB0062270
Secondary Accession Numbers
  • HMDB62270
Metabolite Identification
Common Name1,2-Diacylglycerol-LD-PI-pool
Description1,2-Diacylglycerol-LD-PI-pool, also known as PI or carbanil, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Tissues that mainly depend on aerobic respiration, such as the central nervous system and the heart, are particularly affected. 1,2-Diacylglycerol-LD-PI-pool is an extremely weak basic (essentially neutral) compound (based on its pKa). 1,2-Diacylglycerol-LD-PI-pool is a potentially toxic compound. Cyanide is an inhibitor of cytochrome c oxidase in the fourth complex of the electron transport chain (found in the membrane of the mitochondria of eukaryotic cells). Chronic inhalation of cyanide causes breathing difficulties, chest pain, vomiting, blood changes, headaches, and enlargement of the thyroid gland. Exposure to high levels of cyanide for a short time harms the brain and heart and can even cause coma, seizures, apnea, cardiac arrest and death. Cyanide poisoning is identified by rapid, deep breathing and shortness of breath, general weakness, giddiness, headaches, vertigo, confusion, convulsions/seizures and eventually loss of consciousness. Cyanide is mainly metabolized into thiocyanate by either rhodanese or 3-mercaptopyruvate sulfur transferase. Cyanide is rapidly alsorbed through oral, inhalation, and dermal routes and distributed throughout the body. As a result, the electron transport chain is disrupted and the cell can no longer aerobically produce ATP for energy.
Structure
Data?1563866289
Synonyms
ValueSource
CarbanilChEBI
Isocyanic acid, phenyl esterChEBI
Phenyl carbonimideChEBI
PhenylcarbimideChEBI
PhNCOChEBI
PIChEBI
PICChEBI
Isocyanate, phenyl esterGenerator
Phenyl isocyanic acidHMDB
Phenyl isocyanate, 14C-labeled CPDHMDB
Chemical FormulaC7H5NO
Average Molecular Weight119.1207
Monoisotopic Molecular Weight119.037113787
IUPAC Nameisocyanatobenzene
Traditional Namephenyl isocyanate
CAS Registry Number103-71-9
SMILES
O=C=NC1=CC=CC=C1
InChI Identifier
InChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H
InChI KeyDGTNSSLYPYDJGL-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Isocyanate
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.74 g/lALOGPS
LogP1.30ALOGPS
Predicted Properties
PropertyValueSource
logP1.3ALOGPS
logP1.88ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.43 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.13 m³·mol⁻¹ChemAxon
Polarizability11.7 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-9800000000-e9dab12b4b75a24bbf57Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-9800000000-e9dab12b4b75a24bbf57Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9700000000-287f0a2529e025f628feSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-c6404c22cbedb4c88ed6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-060d6e8c291f812bd15aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-6900000000-3da7c2a24c7ae532965dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-82b9326983fdd9820a88Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-82b9326983fdd9820a88Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-3900000000-e5eb02eae55efd00ba8cSpectrum
MSMass Spectrum (Electron Ionization)splash10-02tc-9300000000-2ad487bf457f70a7b7afSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPhenylisocyanate
METLIN IDNot Available
PubChem Compound7672
PDB IDNot Available
ChEBI ID53806
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available