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Showing metabocard for Nitrogen chloride (NCl3) (HMDB0034827)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:45:22 UTC
Update Date2023-02-21 17:24:23 UTC
HMDB IDHMDB0034827
Secondary Accession Numbers
  • HMDB34827
Metabolite Identification
Common NameNitrogen chloride (NCl3)
DescriptionNitrogen chloride (NCl3), also known as [NCL3] or agene, belongs to the class of inorganic compounds known as halogen nitrides. These are inorganic compounds of nitrogen where nitrogen has a formal oxidation state of -3, and the heaviest atom bonded to it is a halogen. Nitrogen chloride (NCl3) is a drug. Based on a literature review very few articles have been published on Nitrogen chloride (NCl3).
Structure
Data?1677000263
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034827 (Nitrogen chloride (NCl3))


  Mrv0541 05061308052D          

  4  3  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
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3D MOL for HMDB0034827 (Nitrogen chloride (NCl3))

HMDB0034827
     RDKit          3D
Nitrogen chloride (NCl3)
  4  3  0  0  0  0  0  0  0  0999 V2000
   -1.1292   -1.2048   -0.1421 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0117   -0.0101    0.4158 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -0.3655   -0.1364 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433    1.5803   -0.1373 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
M  END
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3D SDF for HMDB0034827 (Nitrogen chloride (NCl3))


  Mrv0541 05061308052D          

  4  3  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034827

> <DATABASE_NAME>
hmdb

> <SMILES>
ClN(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/Cl3N/c1-4(2)3

> <INCHI_KEY>
QEHKBHWEUPXBCW-UHFFFAOYSA-N

> <FORMULA>
Cl3N

> <MOLECULAR_WEIGHT>
120.366

> <EXACT_MASS>
118.909632126

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
8.063384006442565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trichloroamine

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-0.14797429666666662

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
22.427300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
agene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0034827 (Nitrogen chloride (NCl3))

HMDB0034827
     RDKit          3D
Nitrogen chloride (NCl3)
  4  3  0  0  0  0  0  0  0  0999 V2000
   -1.1292   -1.2048   -0.1421 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0117   -0.0101    0.4158 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -0.3655   -0.1364 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433    1.5803   -0.1373 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
M  END
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PDB for HMDB0034827 (Nitrogen chloride (NCl3))

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1 Cl   UNK     0      -0.770  -1.334   0.000  0.00  0.00          Cl+0
HETATM    2 Cl   UNK     0      -0.770   1.334   0.000  0.00  0.00          Cl+0
HETATM    3 Cl   UNK     0       1.540   0.000   0.000  0.00  0.00          Cl+0
HETATM    4  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    4                                                            
CONECT    2    4                                                            
CONECT    3    4                                                            
CONECT    4    1    2    3                                                  
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0034827 (Nitrogen chloride (NCl3))

COMPND    HMDB0034827
HETATM    1 CL1  UNL     1      -1.129  -1.205  -0.142  1.00  0.00          CL  
HETATM    2  N1  UNL     1      -0.012  -0.010   0.416  1.00  0.00           N  
HETATM    3 CL2  UNL     1       1.584  -0.365  -0.136  1.00  0.00          CL  
HETATM    4 CL3  UNL     1      -0.443   1.580  -0.137  1.00  0.00          CL  
CONECT    1    2
CONECT    2    3    4
END
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SMILES for HMDB0034827 (Nitrogen chloride (NCl3))

ClN(Cl)Cl
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INCHI for HMDB0034827 (Nitrogen chloride (NCl3))

InChI=1S/Cl3N/c1-4(2)3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[NCL3]ChEBI
AgeneChEBI
NCL3ChEBI
Nitrogen chlorideChEBI
TrichloramineChEBI
Chlorine nitrideHMDB
Nitrogen trichlorideHMDB
TrichloridonitrogenHMDB
Trichlorine nitrideHMDB
TrichloroazaneHMDB
Chemical FormulaCl3N
Average Molecular Weight120.366
Monoisotopic Molecular Weight118.909632126
IUPAC Nametrichloroamine
Traditional Nameagene
CAS Registry Number10025-85-1
SMILES
ClN(Cl)Cl
InChI Identifier
InChI=1S/Cl3N/c1-4(2)3
InChI KeyQEHKBHWEUPXBCW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as halogen nitrides. These are inorganic compounds of nitrogen where nitrogen has a formal oxidation state of -3, and the heaviest atom bonded to it is a halogen.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassHalogen organides
Sub ClassHalogen nitrides
Direct ParentHalogen nitrides
Alternative Parents
Substituents
  • Halogen nitride
  • Inorganic nitride
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
Role
Biological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-40 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility11.3 g/LALOGPS
logP-1.6ALOGPS
logP-0.15ChemAxon
logS-1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity22.43 m³·mol⁻¹ChemAxon
Polarizability8.06 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]+122.38330932474
DeepCCS[M-H]-120.48830932474
DeepCCS[M-2H]-155.99130932474
DeepCCS[M+Na]+130.47230932474
AllCCS[M+H]+130.932859911
AllCCS[M+H-H2O]+126.832859911
AllCCS[M+NH4]+134.732859911
AllCCS[M+Na]+135.832859911
AllCCS[M-H]-159.232859911
AllCCS[M+Na-2H]-166.132859911
AllCCS[M+HCOO]-173.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Nitrogen chloride (NCl3)ClN(Cl)Cl968.5Standard polar33892256
Nitrogen chloride (NCl3)ClN(Cl)Cl785.9Standard non polar33892256
Nitrogen chloride (NCl3)ClN(Cl)Cl617.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Nitrogen chloride (NCl3) GC-MS (Non-derivatized) - 70eV, Positivesplash10-00xr-0900000000-3fd67b2e8e5f0b8678e72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nitrogen chloride (NCl3) 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 - Nitrogen chloride (NCl3) 10V, Positive-QTOFsplash10-014i-0900000000-bf8b1bc6aff1834854cf2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrogen chloride (NCl3) 20V, Positive-QTOFsplash10-014i-0900000000-bf8b1bc6aff1834854cf2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrogen chloride (NCl3) 40V, Positive-QTOFsplash10-014i-0900000000-bf8b1bc6aff1834854cf2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrogen chloride (NCl3) 10V, Negative-QTOFsplash10-014i-0900000000-cc4c1a1b9d4a044e7bc72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrogen chloride (NCl3) 20V, Negative-QTOFsplash10-014i-0900000000-cc4c1a1b9d4a044e7bc72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrogen chloride (NCl3) 40V, Negative-QTOFsplash10-014i-0900000000-cc4c1a1b9d4a044e7bc72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrogen chloride (NCl3) 10V, Positive-QTOFsplash10-014i-0900000000-04b23b0333e6768beda02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrogen chloride (NCl3) 20V, Positive-QTOFsplash10-014i-0900000000-04b23b0333e6768beda02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrogen chloride (NCl3) 40V, Positive-QTOFsplash10-014i-0900000000-04b23b0333e6768beda02021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)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 IDDBSALT002344
Phenol Explorer Compound IDNot Available
FooDB IDFDB013388
KNApSAcK IDNot Available
Chemspider ID55361
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61437
PDB IDNot Available
ChEBI ID37382
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .