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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:45:15 UTC
Update Date2021-10-13 06:43:45 UTC
HMDB IDHMDB0034825
Secondary Accession Numbers
  • HMDB34825
Metabolite Identification
Common NameNitrosyl chloride ((NO)Cl)
DescriptionNitrosyl chloride ((NO)Cl) belongs to the class of inorganic compounds known as halogen oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is a halogen. Based on a literature review very few articles have been published on Nitrosyl chloride ((NO)Cl).
Structure
Data?1563862621
Synonyms
ValueSource
Nitrogen chloride oxide (nocl)HMDB
Nitrogen oxide chloride (nocl)HMDB
Nitrogen oxychlorideHMDB
Nitrogen oxychloride (nocl)HMDB
Nitrosonium chlorideHMDB
Nitrosyl chlorideHMDB
NOCLHMDB, MeSH
ONCLHMDB
Chemical FormulaClNO
Average Molecular Weight65.459
Monoisotopic Molecular Weight64.966841334
IUPAC Namenitrooyl chloride
Traditional Namenitrosyl chloride
CAS Registry Number2696-92-6
SMILES
ClN=O
InChI Identifier
InChI=1S/ClNO/c1-2-3
InChI KeyVPCDQGACGWYTMC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as halogen oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is a halogen.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassHalogen organides
Sub ClassHalogen oxides
Direct ParentHalogen oxides
Alternative Parents
Substituents
  • Halogen oxide
  • Inorganic oxide
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-61.5 °CNot Available
Boiling Point-5.50 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility112400 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.351 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility49.7 g/LALOGPS
logP10(0.93) g/LChemAxon
pKa (Strongest Basic)-5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.43 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity12.29 m³·mol⁻¹ChemAxon
Polarizability3.93 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Nitrosyl chloride ((NO)Cl) GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-9000000000-705c007c9d270f6144012017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nitrosyl chloride ((NO)Cl) GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrosyl chloride ((NO)Cl) 10V, Positive-QTOFsplash10-014i-9000000000-633c1089d3335867a0ce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrosyl chloride ((NO)Cl) 20V, Positive-QTOFsplash10-014i-9000000000-633c1089d3335867a0ce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrosyl chloride ((NO)Cl) 40V, Positive-QTOFsplash10-014i-9000000000-633c1089d3335867a0ce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrosyl chloride ((NO)Cl) 10V, Negative-QTOFsplash10-03di-9000000000-a4326e9e735163e3e9292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrosyl chloride ((NO)Cl) 20V, Negative-QTOFsplash10-03di-9000000000-a4326e9e735163e3e9292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrosyl chloride ((NO)Cl) 40V, Negative-QTOFsplash10-03di-9000000000-a4326e9e735163e3e9292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrosyl chloride ((NO)Cl) 10V, Positive-QTOFsplash10-014i-9000000000-89bdf92e0c0a30f674ce2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrosyl chloride ((NO)Cl) 20V, Positive-QTOFsplash10-014i-9000000000-89bdf92e0c0a30f674ce2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrosyl chloride ((NO)Cl) 40V, Positive-QTOFsplash10-014i-9000000000-89bdf92e0c0a30f674ce2021-09-23Wishart LabView Spectrum
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 IDFDB013386
KNApSAcK IDNot Available
Chemspider ID16641
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17601
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1347451
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .