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Showing metabocard for Nitrosyl chloride ((NO)Cl) (HMDB0034825)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:45:15 UTC
Update Date2023-02-21 17:24:23 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?1677000263
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034825 (Nitrosyl chloride ((NO)Cl))


  Mrv0541 02241214472D          

  3  2  0  0  0  0            999 V2000
    0.3660   -0.6096    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    0.2029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660    0.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
M  END
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3D MOL for HMDB0034825 (Nitrosyl chloride ((NO)Cl))

HMDB0034825
     RDKit          3D
Nitrosyl chloride ((NO)Cl)
  3  2  0  0  0  0  0  0  0  0999 V2000
   -1.1681   -0.2775   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2224    0.4401   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905   -0.1626    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
M  END
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3D SDF for HMDB0034825 (Nitrosyl chloride ((NO)Cl))


  Mrv0541 02241214472D          

  3  2  0  0  0  0            999 V2000
    0.3660   -0.6096    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    0.2029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660    0.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034825

> <DATABASE_NAME>
hmdb

> <SMILES>
ClN=O

> <INCHI_IDENTIFIER>
InChI=1S/ClNO/c1-2-3

> <INCHI_KEY>
VPCDQGACGWYTMC-UHFFFAOYSA-N

> <FORMULA>
ClNO

> <MOLECULAR_WEIGHT>
65.459

> <EXACT_MASS>
64.966841334

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
3.9309940508436068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nitrooyl chloride

> <JCHEM_LOGP>
0.9315339496666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.017827938196707

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
12.2934

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
nitrosyl chloride

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0034825 (Nitrosyl chloride ((NO)Cl))

HMDB0034825
     RDKit          3D
Nitrosyl chloride ((NO)Cl)
  3  2  0  0  0  0  0  0  0  0999 V2000
   -1.1681   -0.2775   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2224    0.4401   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905   -0.1626    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
M  END
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PDB for HMDB0034825 (Nitrosyl chloride ((NO)Cl))

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Cl   UNK     0       0.683  -1.138   0.000  0.00  0.00          Cl+0
HETATM    2  N   UNK     0       0.683   0.379   0.000  0.00  0.00           N+0
HETATM    3  O   UNK     0      -0.683   1.138   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
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3D PDB for HMDB0034825 (Nitrosyl chloride ((NO)Cl))

COMPND    HMDB0034825
HETATM    1  O1  UNL     1      -1.168  -0.277  -0.000  1.00  0.00           O  
HETATM    2  N1  UNL     1      -0.222   0.440  -0.000  1.00  0.00           N  
HETATM    3 CL1  UNL     1       1.391  -0.163   0.000  1.00  0.00          CL  
CONECT    1    2    2
CONECT    2    3
END
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SMILES for HMDB0034825 (Nitrosyl chloride ((NO)Cl))

ClN=O
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INCHI for HMDB0034825 (Nitrosyl chloride ((NO)Cl))

InChI=1S/ClNO/c1-2-3
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View in JSmolView Stereo Labels
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
Physiological effectNot Available
Disposition
Source
ProcessNot Available
Role
Biological role
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 Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility49.7 g/LALOGPS
logP0.93ChemAxon
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 Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+112.57630932474
DeepCCS[M-H]-110.80830932474
DeepCCS[M-2H]-146.01630932474
DeepCCS[M+Na]+119.49830932474
AllCCS[M+H]+127.732859911
AllCCS[M+H-H2O]+123.232859911
AllCCS[M+NH4]+131.832859911
AllCCS[M+Na]+133.032859911
AllCCS[M-H]-170.132859911
AllCCS[M+Na-2H]-178.532859911
AllCCS[M+HCOO]-187.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Nitrosyl chloride ((NO)Cl)ClN=O761.0Standard polar33892256
Nitrosyl chloride ((NO)Cl)ClN=O391.3Standard non polar33892256
Nitrosyl chloride ((NO)Cl)ClN=O549.4Semi standard non polar33892256
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

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX 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.. .