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Showing metabocard for Cyanogen chloride (HMDB0250610)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:42:09 UTC
Update Date2021-09-26 23:02:10 UTC
HMDB IDHMDB0250610
Secondary Accession NumbersNone
Metabolite Identification
Common NameCyanogen chloride
DescriptionCyanogen chloride belongs to the class of organic compounds known as cyanogens. These are organonitrogen compounds of the form NC-CN or X-CN, where X is a halogen. Based on a literature review very few articles have been published on Cyanogen chloride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cyanogen chloride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cyanogen chloride 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 HMDB0250610 (Cyanogen chloride)

  Mrv0541 02241204312D          

  3  2  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
M  END
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3D MOL for HMDB0250610 (Cyanogen chloride)

HMDB0250610
     RDKit          3D
Cyanogen chloride
  3  2  0  0  0  0  0  0  0  0999 V2000
   -1.3478   -0.0000   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885    0.0000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5363   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
M  END
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3D SDF for HMDB0250610 (Cyanogen chloride)

  Mrv0541 02241204312D          

  3  2  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250610

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC#N

> <INCHI_IDENTIFIER>
InChI=1S/CClN/c2-1-3

> <INCHI_KEY>
QPJDMGCKMHUXFD-UHFFFAOYSA-N

> <FORMULA>
CClN

> <MOLECULAR_WEIGHT>
61.47

> <EXACT_MASS>
60.971926712

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
4.224708153676101

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
carbononitridic chloride

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
0.5255681866666666

> <ALOGPS_LOGS>
-0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
12.791900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyanogen chloride

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0250610 (Cyanogen chloride)

HMDB0250610
     RDKit          3D
Cyanogen chloride
  3  2  0  0  0  0  0  0  0  0999 V2000
   -1.3478   -0.0000   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885    0.0000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5363   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
M  END
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PDB for HMDB0250610 (Cyanogen chloride)

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       3.080   0.000   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       6.160   0.000   0.000  0.00  0.00           N+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 HMDB0250610 (Cyanogen chloride)

COMPND    HMDB0250610
HETATM    1  N1  UNL     1      -1.348  -0.000  -0.000  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.189   0.000  -0.000  1.00  0.00           C  
HETATM    3 CL1  UNL     1       1.536  -0.000   0.000  1.00  0.00          CL  
CONECT    1    2    2    2
CONECT    2    3
END
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SMILES for HMDB0250610 (Cyanogen chloride)

ClC#N
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INCHI for HMDB0250610 (Cyanogen chloride)

InChI=1S/CClN/c2-1-3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaCClN
Average Molecular Weight61.47
Monoisotopic Molecular Weight60.971926712
IUPAC Namecarbononitridic chloride
Traditional Namecyanogen chloride
CAS Registry NumberNot Available
SMILES
ClC#N
InChI Identifier
InChI=1S/CClN/c2-1-3
InChI KeyQPJDMGCKMHUXFD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyanogens. These are organonitrogen compounds of the form NC-CN or X-CN, where X is a halogen.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassOrganic cyanides
Direct ParentCyanogens
Alternative Parents
Substituents
  • Cyanogen
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot 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
logP0.25ALOGPS
logP0.53ChemAxon
logS-0.49ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.79 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity12.79 m³·mol⁻¹ChemAxon
Polarizability4.22 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Spectra
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 ID10045
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCyanogen chloride
METLIN IDNot Available
PubChem CompoundNot Available
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 ]