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Showing metabocard for Dichloroacetonitrile (HMDB0251188)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:30:54 UTC
Update Date2021-09-26 23:03:03 UTC
HMDB IDHMDB0251188
Secondary Accession NumbersNone
Metabolite Identification
Common NameDichloroacetonitrile
DescriptionDICHLOROACETONITRILE belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N. Based on a literature review very few articles have been published on DICHLOROACETONITRILE. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dichloroacetonitrile is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dichloroacetonitrile 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 HMDB0251188 (Dichloroacetonitrile)


  Mrv1572004201614322D          

  5  4  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   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
    2.0625   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    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
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  3  0  0  0  0
M  END
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3D MOL for HMDB0251188 (Dichloroacetonitrile)

HMDB0251188
     RDKit          3D
Dichloroacetonitrile
  6  5  0  0  0  0  0  0  0  0999 V2000
    2.1731   -0.0150   -0.1992 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397   -0.0183   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4045   -0.0039    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841    1.4774   -0.5712 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273   -1.4376   -0.5890 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -0.0026    1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
M  END
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3D SDF for HMDB0251188 (Dichloroacetonitrile)


  Mrv1572004201614322D          

  5  4  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   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
    2.0625   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    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
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251188

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC(Cl)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C2HCl2N/c3-2(4)1-5/h2H

> <INCHI_KEY>
STZZWJCGRKXEFF-UHFFFAOYSA-N

> <FORMULA>
C2HCl2N

> <MOLECULAR_WEIGHT>
109.94

> <EXACT_MASS>
108.9486044

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
8.276823951105655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dichloroacetonitrile

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
1.11613148

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
21.5988

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dichloroacetonitrile

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0251188 (Dichloroacetonitrile)

HMDB0251188
     RDKit          3D
Dichloroacetonitrile
  6  5  0  0  0  0  0  0  0  0999 V2000
    2.1731   -0.0150   -0.1992 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397   -0.0183   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4045   -0.0039    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841    1.4774   -0.5712 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273   -1.4376   -0.5890 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -0.0026    1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
M  END
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PDB for HMDB0251188 (Dichloroacetonitrile)

HEADER    PROTEIN                                 20-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-16         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.080  -0.000   0.000  0.00  0.00           C+0
HETATM    3 Cl   UNK     0       3.850  -1.334   0.000  0.00  0.00          Cl+0
HETATM    4 Cl   UNK     0       3.850   1.334   0.000  0.00  0.00          Cl+0
HETATM    5  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    1                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0251188 (Dichloroacetonitrile)

COMPND    HMDB0251188
HETATM    1  N1  UNL     1       2.173  -0.015  -0.199  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.040  -0.018  -0.035  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.404  -0.004   0.159  1.00  0.00           C  
HETATM    4 CL1  UNL     1      -1.084   1.477  -0.571  1.00  0.00          CL  
HETATM    5 CL2  UNL     1      -1.127  -1.438  -0.589  1.00  0.00          CL  
HETATM    6  H1  UNL     1      -0.597  -0.003   1.236  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    5    6
END
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SMILES for HMDB0251188 (Dichloroacetonitrile)

ClC(Cl)C#N
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INCHI for HMDB0251188 (Dichloroacetonitrile)

InChI=1S/C2HCl2N/c3-2(4)1-5/h2H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
DichloroacetonitrileMeSH
Chemical FormulaC2HCl2N
Average Molecular Weight109.94
Monoisotopic Molecular Weight108.9486044
IUPAC Name2,2-dichloroacetonitrile
Traditional Namedichloroacetonitrile
CAS Registry NumberNot Available
SMILES
ClC(Cl)C#N
InChI Identifier
InChI=1S/C2HCl2N/c3-2(4)1-5/h2H
InChI KeySTZZWJCGRKXEFF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassOrganic cyanides
Direct ParentNitriles
Alternative Parents
Substituents
  • Nitrile
  • Carbonitrile
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • 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
logP1.01ALOGPS
logP1.12ChemAxon
logS-0.96ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.79 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity21.6 m³·mol⁻¹ChemAxon
Polarizability8.28 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]+122.51430932474
DeepCCS[M-H]-120.61930932474
DeepCCS[M-2H]-156.00330932474
DeepCCS[M+Na]+130.21530932474
AllCCS[M+H]+125.232859911
AllCCS[M+H-H2O]+120.932859911
AllCCS[M+NH4]+129.132859911
AllCCS[M+Na]+130.332859911
AllCCS[M-H]-137.532859911
AllCCS[M+Na-2H]-143.132859911
AllCCS[M+HCOO]-149.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DichloroacetonitrileClC(Cl)C#N1203.9Standard polar33892256
DichloroacetonitrileClC(Cl)C#N671.8Standard non polar33892256
DichloroacetonitrileClC(Cl)C#N616.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dichloroacetonitrile GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-4900000000-ba66f42004a05e4438b82021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dichloroacetonitrile 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 - Dichloroacetonitrile 10V, Positive-QTOFsplash10-0a4i-0900000000-d56a7dcf1ee1a1c4036d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichloroacetonitrile 20V, Positive-QTOFsplash10-0a4i-0900000000-d56a7dcf1ee1a1c4036d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichloroacetonitrile 40V, Positive-QTOFsplash10-0a4i-0900000000-d56a7dcf1ee1a1c4036d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichloroacetonitrile 10V, Negative-QTOFsplash10-0a4i-0900000000-f5daddf08e8d7485716d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichloroacetonitrile 20V, Negative-QTOFsplash10-0a4i-0900000000-f5daddf08e8d7485716d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichloroacetonitrile 40V, Negative-QTOFsplash10-0a4i-0900000000-f5daddf08e8d7485716d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichloroacetonitrile 10V, Positive-QTOFsplash10-0a4i-0900000000-c9391ed9c9332d5942da2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichloroacetonitrile 20V, Positive-QTOFsplash10-0a4i-0900000000-c9391ed9c9332d5942da2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichloroacetonitrile 40V, Positive-QTOFsplash10-00di-9000000000-d15951eef2b1f82218e82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichloroacetonitrile 10V, Negative-QTOFsplash10-0a4i-0900000000-3a4c95cd5989522379ee2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichloroacetonitrile 20V, Negative-QTOFsplash10-0a4i-0900000000-3a4c95cd5989522379ee2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichloroacetonitrile 40V, Negative-QTOFsplash10-0a4i-0900000000-3a4c95cd5989522379ee2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID21106099
KEGG Compound IDC19395
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18177
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 ]