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Showing metabocard for Allyl chloride (HMDB0248163)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:20:04 UTC
Update Date2021-09-26 22:58:18 UTC
HMDB IDHMDB0248163
Secondary Accession NumbersNone
Metabolite Identification
Common NameAllyl chloride
DescriptionALLYL CHLORIDE belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom. Based on a literature review very few articles have been published on ALLYL CHLORIDE. This compound has been identified in human blood as reported by (PMID: 31557052 ). Allyl chloride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Allyl 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 HMDB0248163 (Allyl chloride)


  Mrv1572004191601122D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
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3D MOL for HMDB0248163 (Allyl chloride)

HMDB0248163
     RDKit          3D
Allyl chloride
  9  8  0  0  0  0  0  0  0  0999 V2000
    1.2777   -0.4882   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    0.1273    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627    0.1052   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049    1.8302   -0.3815 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2988   -0.4860    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906   -1.0048   -1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755    0.6456    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8166   -0.2739    0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579   -0.4555   -1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
M  END
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3D SDF for HMDB0248163 (Allyl chloride)


  Mrv1572004191601122D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248163

> <DATABASE_NAME>
hmdb

> <SMILES>
ClCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C3H5Cl/c1-2-3-4/h2H,1,3H2

> <INCHI_KEY>
OSDWBNJEKMUWAV-UHFFFAOYSA-N

> <FORMULA>
C3H5Cl

> <MOLECULAR_WEIGHT>
76.52

> <EXACT_MASS>
76.0079779

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
7.517976144338548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-chloroprop-1-ene

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.5672646106666663

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
20.475

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allyl chloride

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0248163 (Allyl chloride)

HMDB0248163
     RDKit          3D
Allyl chloride
  9  8  0  0  0  0  0  0  0  0999 V2000
    1.2777   -0.4882   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    0.1273    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627    0.1052   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049    1.8302   -0.3815 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2988   -0.4860    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906   -1.0048   -1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755    0.6456    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8166   -0.2739    0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579   -0.4555   -1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
M  END
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PDB for HMDB0248163 (Allyl chloride)

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  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   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 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+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 HMDB0248163 (Allyl chloride)

COMPND    HMDB0248163
HETATM    1  C1  UNL     1       1.278  -0.488  -0.158  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.300   0.127   0.477  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.063   0.105  -0.099  1.00  0.00           C  
HETATM    4 CL1  UNL     1      -1.505   1.830  -0.381  1.00  0.00          CL  
HETATM    5  H1  UNL     1       2.299  -0.486   0.250  1.00  0.00           H  
HETATM    6  H2  UNL     1       1.091  -1.005  -1.091  1.00  0.00           H  
HETATM    7  H3  UNL     1       0.475   0.646   1.408  1.00  0.00           H  
HETATM    8  H4  UNL     1      -1.817  -0.274   0.629  1.00  0.00           H  
HETATM    9  H5  UNL     1      -1.058  -0.456  -1.035  1.00  0.00           H  
CONECT    1    2    2    5    6
CONECT    2    3    7
CONECT    3    4    8    9
END
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SMILES for HMDB0248163 (Allyl chloride)

ClCC=C
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INCHI for HMDB0248163 (Allyl chloride)

InChI=1S/C3H5Cl/c1-2-3-4/h2H,1,3H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Allyl chlorideMeSH
Chemical FormulaC3H5Cl
Average Molecular Weight76.52
Monoisotopic Molecular Weight76.0079779
IUPAC Name3-chloroprop-1-ene
Traditional Nameallyl chloride
CAS Registry NumberNot Available
SMILES
ClCC=C
InChI Identifier
InChI=1S/C3H5Cl/c1-2-3-4/h2H,1,3H2
InChI KeyOSDWBNJEKMUWAV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassOrganochlorides
Sub ClassNot Available
Direct ParentOrganochlorides
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Organochloride
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
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
logP1.79ALOGPS
logP1.57ChemAxon
logS-1.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity20.48 m³·mol⁻¹ChemAxon
Polarizability7.52 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]+120.18730932474
DeepCCS[M-H]-118.35630932474
DeepCCS[M-2H]-153.69830932474
DeepCCS[M+Na]+127.54130932474
AllCCS[M+H]+119.832859911
AllCCS[M+H-H2O]+115.232859911
AllCCS[M+NH4]+124.132859911
AllCCS[M+Na]+125.332859911
AllCCS[M-H]-146.432859911
AllCCS[M+Na-2H]-153.132859911
AllCCS[M+HCOO]-160.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Allyl chlorideClCC=C731.0Standard polar33892256
Allyl chlorideClCC=C507.5Standard non polar33892256
Allyl chlorideClCC=C507.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Allyl chloride GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9000000000-e5064aab759a803486f92021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allyl chloride 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 - Allyl chloride 10V, Positive-QTOFsplash10-004i-9000000000-112a1b93fd6d5c612d8d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl chloride 20V, Positive-QTOFsplash10-004i-9000000000-e779c1cee45b5adcfa5b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl chloride 40V, Positive-QTOFsplash10-01ox-9000000000-a7dd2b32211d4e299a9f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl chloride 10V, Negative-QTOFsplash10-004i-9000000000-7826f7ef6f95efcff11f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl chloride 20V, Negative-QTOFsplash10-004r-9000000000-eb0653f8358dc3813b9a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl chloride 40V, Negative-QTOFsplash10-000i-9000000000-12ad2b1a2569ee9fa0db2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl chloride 10V, Positive-QTOFsplash10-0006-9000000000-5a0f73206eec5978645d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl chloride 20V, Positive-QTOFsplash10-0006-9000000000-12a8683d9b996e86cc562021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl chloride 40V, Positive-QTOFsplash10-0006-9000000000-63bc8cdc1323a90f3d5c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl chloride 10V, Negative-QTOFsplash10-0059-9000000000-d20b76437d6337e00a422021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl chloride 20V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl chloride 40V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 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 NMR1H NMR Spectrum (1D, 500 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, 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 NMR1H NMR Spectrum (1D, 700 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 NMR13C NMR Spectrum (1D, 800 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, 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 ID13836674
KEGG Compound IDC19316
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7850
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 ]