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Showing metabocard for Chloramine (HMDB0250084)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:03:25 UTC
Update Date2021-09-26 23:01:18 UTC
HMDB IDHMDB0250084
Secondary Accession NumbersNone
Metabolite Identification
Common NameChloramine
Descriptionchloranamine belongs to the class of inorganic compounds known as other non-metal halides. These are inorganic compounds containing 'other non-metals' and halogen. chloranamine is a moderately basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Chloramine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chloramine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0250084 (Chloramine)


  Mrv1572004191602352D          

  2  1  0  0  0  0            999 V2000
    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
  2  1  1  0  0  0  0
M  END
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3D MOL for HMDB0250084 (Chloramine)

HMDB0250084
     RDKit          3D
Chloramine
  4  3  0  0  0  0  0  0  0  0999 V2000
   -0.2055    0.0082    0.2992 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5001   -0.0781   -0.0616 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989    0.8793   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957   -0.8094   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
M  END
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3D SDF for HMDB0250084 (Chloramine)


  Mrv1572004191602352D          

  2  1  0  0  0  0            999 V2000
    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
  2  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250084

> <DATABASE_NAME>
hmdb

> <SMILES>
NCl

> <INCHI_IDENTIFIER>
InChI=1S/ClH2N/c1-2/h2H2

> <INCHI_KEY>
QDHHCQZDFGDHMP-UHFFFAOYSA-N

> <FORMULA>
ClH2N

> <MOLECULAR_WEIGHT>
51.47

> <EXACT_MASS>
50.9875768

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
3.9689410338555478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chloranamine

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
0.02489993199999998

> <ALOGPS_LOGS>
0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.7520290143841897

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
11.4204

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloramine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0250084 (Chloramine)

HMDB0250084
     RDKit          3D
Chloramine
  4  3  0  0  0  0  0  0  0  0999 V2000
   -0.2055    0.0082    0.2992 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5001   -0.0781   -0.0616 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989    0.8793   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957   -0.8094   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
M  END
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PDB for HMDB0250084 (Chloramine)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1 Cl   UNK     0       1.540   0.000   0.000  0.00  0.00          Cl+0
HETATM    2  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1                                                            
MASTER        0    0    0    0    0    0    0    0    2    0    2    0
END
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3D PDB for HMDB0250084 (Chloramine)

COMPND    HMDB0250084
HETATM    1  N1  UNL     1      -0.206   0.008   0.299  1.00  0.00           N  
HETATM    2 CL1  UNL     1       1.500  -0.078  -0.062  1.00  0.00          CL  
HETATM    3  H1  UNL     1      -0.599   0.879  -0.118  1.00  0.00           H  
HETATM    4  H2  UNL     1      -0.696  -0.809  -0.119  1.00  0.00           H  
CONECT    1    2    3    4
END
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SMILES for HMDB0250084 (Chloramine)

NCl
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INCHI for HMDB0250084 (Chloramine)

InChI=1S/ClH2N/c1-2/h2H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
MonochloramineMeSH
Ammonia chloramineMeSH
Chemical FormulaClH2N
Average Molecular Weight51.47
Monoisotopic Molecular Weight50.9875768
IUPAC Namechloranamine
Traditional Namechloramine
CAS Registry NumberNot Available
SMILES
NCl
InChI Identifier
InChI=1S/ClH2N/c1-2/h2H2
InChI KeyQDHHCQZDFGDHMP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as other non-metal halides. These are inorganic compounds containing 'other non-metals' and halogen.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassOther non-metal halides
Sub ClassNot Available
Direct ParentOther non-metal halides
Alternative ParentsNot Available
Substituents
  • Other non-metal halide
Molecular FrameworkNot Available
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.24ALOGPS
logP0.025ChemAxon
logS0.88ALOGPS
pKa (Strongest Basic)1.75ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity11.42 m³·mol⁻¹ChemAxon
Polarizability3.97 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]+116.63930932474
DeepCCS[M-H]-114.74330932474
DeepCCS[M-2H]-150.08930932474
DeepCCS[M+Na]+124.39630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ChloramineNCl899.6Standard polar33892256
ChloramineNCl412.4Standard non polar33892256
ChloramineNCl450.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Chloramine,1TMS,isomer #1C[Si](C)(C)NCl729.7Semi standard non polar33892256
Chloramine,1TMS,isomer #1C[Si](C)(C)NCl786.9Standard non polar33892256
Chloramine,1TMS,isomer #1C[Si](C)(C)NCl892.8Standard polar33892256
Chloramine,2TMS,isomer #1C[Si](C)(C)N(Cl)[Si](C)(C)C924.4Semi standard non polar33892256
Chloramine,2TMS,isomer #1C[Si](C)(C)N(Cl)[Si](C)(C)C967.2Standard non polar33892256
Chloramine,2TMS,isomer #1C[Si](C)(C)N(Cl)[Si](C)(C)C989.1Standard polar33892256
Chloramine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCl963.1Semi standard non polar33892256
Chloramine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCl942.1Standard non polar33892256
Chloramine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCl1044.1Standard polar33892256
Chloramine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(Cl)[Si](C)(C)C(C)(C)C1337.8Semi standard non polar33892256
Chloramine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(Cl)[Si](C)(C)C(C)(C)C1333.5Standard non polar33892256
Chloramine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(Cl)[Si](C)(C)C(C)(C)C1223.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Chloramine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-9000000000-c1bc1ed3f3b883563e0f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chloramine 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 - Chloramine 10V, Positive-QTOFsplash10-0udi-9000000000-16f3c470e6167c254fea2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloramine 20V, Positive-QTOFsplash10-0udi-9000000000-16f3c470e6167c254fea2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloramine 40V, Positive-QTOFsplash10-0udi-9000000000-16f3c470e6167c254fea2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloramine 10V, Negative-QTOFsplash10-0002-9000000000-743b1bbec121a8ac85d72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloramine 20V, Negative-QTOFsplash10-0002-9000000000-743b1bbec121a8ac85d72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloramine 40V, Negative-QTOFsplash10-0002-9000000000-743b1bbec121a8ac85d72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloramine 10V, Positive-QTOFsplash10-0udi-9000000000-a19e6c97d477119381112021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloramine 20V, Positive-QTOFsplash10-0udi-9000000000-a19e6c97d477119381112021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloramine 40V, Positive-QTOFsplash10-0udi-9000000000-a19e6c97d477119381112021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloramine 10V, Negative-QTOFsplash10-0002-9000000000-adff5a455736d5c019112021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloramine 20V, Negative-QTOFsplash10-0002-9000000000-adff5a455736d5c019112021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloramine 40V, Negative-QTOFsplash10-0002-9000000000-adff5a455736d5c019112021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
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 IDC19359
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25423
PDB IDNot Available
ChEBI IDNot Available
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]