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Showing metabocard for Cyanogen (HMDB0252001)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:40:29 UTC
Update Date2021-09-26 23:04:20 UTC
HMDB IDHMDB0252001
Secondary Accession NumbersNone
Metabolite Identification
Common NameCyanogen
DescriptionCyanogen, also known as carbon nitride or dicyan, 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. Cyanogen is possibly neutral. Cyanogen is a potentially toxic compound. Cyanide binds to the ferric ion of methemoglobin to form inactive cyanmethemoglobin. Consequently the primary mechanism of toxicity for organic nitriles is their production of toxic cyanide ions or hydrogen cyanide. It complexes with the ferric iron atom in this enzyme. Skin contact with cyanide salts can irritate and produce sores. Oxygen therapy can also be administered. Cyanide is mainly metabolized into thiocyanate by either rhodanese or 3-mercaptopyruvate sulfur transferase. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cyanogen is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cyanogen 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 HMDB0252001 (Cyanogen)


  Mrv0541 02241204312D          

  4  3  0  0  0  0            999 V2000
    2.4750    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   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
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
M  END
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3D MOL for HMDB0252001 (Cyanogen)

HMDB0252001
     RDKit          3D
Cyanogen
  4  3  0  0  0  0  0  0  0  0999 V2000
   -1.8583   -0.4100    0.0177 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027   -0.2352    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -0.0329   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603    0.1207   -0.0242 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  3  0
M  END
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3D SDF for HMDB0252001 (Cyanogen)


  Mrv0541 02241204312D          

  4  3  0  0  0  0            999 V2000
    2.4750    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   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
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252001

> <DATABASE_NAME>
hmdb

> <SMILES>
N#CC#N

> <INCHI_IDENTIFIER>
InChI=1S/C2N2/c3-1-2-4

> <INCHI_KEY>
JMANVNJQNLATNU-UHFFFAOYSA-N

> <FORMULA>
C2N2

> <MOLECULAR_WEIGHT>
52.0348

> <EXACT_MASS>
52.00614801

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
4.002468671425445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
carbononitridic cyanide

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
0.18547949733333333

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
47.58

> <JCHEM_REFRACTIVITY>
12.397200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyanogen

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0252001 (Cyanogen)

HMDB0252001
     RDKit          3D
Cyanogen
  4  3  0  0  0  0  0  0  0  0999 V2000
   -1.8583   -0.4100    0.0177 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027   -0.2352    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -0.0329   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603    0.1207   -0.0242 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  3  0
M  END
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PDB for HMDB0252001 (Cyanogen)

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  N   UNK     0       4.620   0.000   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0252001 (Cyanogen)

COMPND    HMDB0252001
HETATM    1  N1  UNL     1      -1.858  -0.410   0.018  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.703  -0.235   0.008  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.701  -0.033  -0.001  1.00  0.00           C  
HETATM    4  N2  UNL     1       1.860   0.121  -0.024  1.00  0.00           N  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    4    4
END
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SMILES for HMDB0252001 (Cyanogen)

N#CC#N
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INCHI for HMDB0252001 (Cyanogen)

InChI=1S/C2N2/c3-1-2-4
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(CN)2ChEBI
C2N2ChEBI
Carbon nitrideChEBI
DicyanChEBI
DicyanogenChEBI
GlycolonitrileChEBI
NCCNChEBI
Oxalic nitrileChEBI
Chemical FormulaC2N2
Average Molecular Weight52.0348
Monoisotopic Molecular Weight52.00614801
IUPAC Namecarbononitridic cyanide
Traditional Namecyanogen
CAS Registry NumberNot Available
SMILES
N#CC#N
InChI Identifier
InChI=1S/C2N2/c3-1-2-4
InChI KeyJMANVNJQNLATNU-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
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP-0.65ALOGPS
logP0.19ChemAxon
logS-0.94ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area47.58 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity12.4 m³·mol⁻¹ChemAxon
Polarizability4 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+111.05930932474
DeepCCS[M-H]-109.29330932474
DeepCCS[M-2H]-144.48130932474
DeepCCS[M+Na]+117.8830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CyanogenN#CC#N1136.6Standard polar33892256
CyanogenN#CC#N469.6Standard non polar33892256
CyanogenN#CC#N536.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cyanogen GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-9000000000-c457ad575e24f10aa0c62021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyanogen 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 - Cyanogen 10V, Positive-QTOFsplash10-0udi-9000000000-20d8e47955926cbd99bc2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanogen 20V, Positive-QTOFsplash10-0udi-9000000000-20d8e47955926cbd99bc2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanogen 40V, Positive-QTOFsplash10-0udi-9000000000-20d8e47955926cbd99bc2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanogen 10V, Negative-QTOFsplash10-0udi-9000000000-ca5e477511851b737a4f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanogen 20V, Negative-QTOFsplash10-0udi-9000000000-ca5e477511851b737a4f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanogen 40V, Negative-QTOFsplash10-0udi-9000000000-ca5e477511851b737a4f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanogen 10V, Positive-QTOFsplash10-0udi-9000000000-41b696db5eed2ed3a4592021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanogen 20V, Positive-QTOFsplash10-0udi-9000000000-41b696db5eed2ed3a4592021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanogen 40V, Positive-QTOFsplash10-0udi-9000000000-c83907cc6333f8b5da0e2021-10-12Wishart 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 IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkOxalonitrile
METLIN IDNot Available
PubChem Compound9999
PDB IDNot Available
ChEBI ID29308
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 ]