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Showing metabocard for Propionyl chloride (HMDB0256828)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:24:54 UTC
Update Date2021-09-26 23:12:47 UTC
HMDB IDHMDB0256828
Secondary Accession NumbersNone
Metabolite Identification
Common NamePropionyl chloride
Descriptionpropanoyl chloride belongs to the class of organic compounds known as acyl chlorides. These are organic compounds containing the functional group -CO-Cl. Based on a literature review very few articles have been published on propanoyl chloride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Propionyl chloride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Propionyl 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 HMDB0256828 (Propionyl chloride)


  Mrv1533004251509522D          

  5  4  0  0  0  0            999 V2000
    0.8250    1.4289    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
    1.2375   -0.7145    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
M  END
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3D MOL for HMDB0256828 (Propionyl chloride)

HMDB0256828
     RDKit          3D
Propionyl chloride
 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.1081   -0.2829   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0527    0.6378    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587   -0.1980    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066   -0.8113    1.2954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829   -0.3504   -0.9699 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948   -0.9604    0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760    0.3458   -0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617   -0.8965   -1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151    1.0707    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1548    1.4452   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
M  END
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3D SDF for HMDB0256828 (Propionyl chloride)


  Mrv1533004251509522D          

  5  4  0  0  0  0            999 V2000
    0.8250    1.4289    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
    1.2375   -0.7145    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256828

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(Cl)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H5ClO/c1-2-3(4)5/h2H2,1H3

> <INCHI_KEY>
RZWZRACFZGVKFM-UHFFFAOYSA-N

> <FORMULA>
C3H5ClO

> <MOLECULAR_WEIGHT>
92.52

> <EXACT_MASS>
92.0028925

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
8.321407350017529

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propanoyl chloride

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
1.0105197776666663

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.905335018061344

> <JCHEM_PKA_STRONGEST_BASIC>
-9.141410427962374

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
21.1291

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propanoyl chloride

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0256828 (Propionyl chloride)

HMDB0256828
     RDKit          3D
Propionyl chloride
 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.1081   -0.2829   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0527    0.6378    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587   -0.1980    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066   -0.8113    1.2954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829   -0.3504   -0.9699 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948   -0.9604    0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760    0.3458   -0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617   -0.8965   -1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151    1.0707    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1548    1.4452   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
M  END
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PDB for HMDB0256828 (Propionyl chloride)

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       1.540   2.667   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  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    5 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    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0256828 (Propionyl chloride)

COMPND    HMDB0256828
HETATM    1  C1  UNL     1      -1.108  -0.283  -0.230  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.053   0.638   0.113  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.259  -0.198   0.262  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.407  -0.811   1.295  1.00  0.00           O  
HETATM    5 CL1  UNL     1       2.483  -0.350  -0.970  1.00  0.00          CL  
HETATM    6  H1  UNL     1      -1.295  -0.960   0.618  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.976   0.346  -0.490  1.00  0.00           H  
HETATM    8  H3  UNL     1      -0.762  -0.897  -1.091  1.00  0.00           H  
HETATM    9  H4  UNL     1      -0.215   1.071   1.122  1.00  0.00           H  
HETATM   10  H5  UNL     1       0.155   1.445  -0.630  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    9   10
CONECT    3    4    4    5
END
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SMILES for HMDB0256828 (Propionyl chloride)

CCC(Cl)=O
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INCHI for HMDB0256828 (Propionyl chloride)

InChI=1S/C3H5ClO/c1-2-3(4)5/h2H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Propanoyl chlorideMeSH
Chemical FormulaC3H5ClO
Average Molecular Weight92.52
Monoisotopic Molecular Weight92.0028925
IUPAC Namepropanoyl chloride
Traditional Namepropanoyl chloride
CAS Registry NumberNot Available
SMILES
CCC(Cl)=O
InChI Identifier
InChI=1S/C3H5ClO/c1-2-3(4)5/h2H2,1H3
InChI KeyRZWZRACFZGVKFM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyl chlorides. These are organic compounds containing the functional group -CO-Cl.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAcyl halides
Sub ClassAcyl chlorides
Direct ParentAcyl chlorides
Alternative Parents
Substituents
  • Acyl chloride
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP0.91ALOGPS
logP1.01ChemAxon
logS-0.47ALOGPS
pKa (Strongest Acidic)19.91ChemAxon
pKa (Strongest Basic)-9.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity21.13 m³·mol⁻¹ChemAxon
Polarizability8.32 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]+125.18830932474
DeepCCS[M-H]-123.29230932474
DeepCCS[M-2H]-158.830932474
DeepCCS[M+Na]+133.20630932474
AllCCS[M+H]+124.032859911
AllCCS[M+H-H2O]+119.632859911
AllCCS[M+NH4]+128.132859911
AllCCS[M+Na]+129.332859911
AllCCS[M-H]-137.332859911
AllCCS[M+Na-2H]-142.932859911
AllCCS[M+HCOO]-149.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Propionyl chlorideCCC(Cl)=O943.5Standard polar33892256
Propionyl chlorideCCC(Cl)=O589.8Standard non polar33892256
Propionyl chlorideCCC(Cl)=O615.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Propionyl chloride GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-9000000000-f8e0c66813efb0eaece52021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propionyl 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 - Propionyl chloride 10V, Positive-QTOFsplash10-0006-9000000000-5ca387f1da3ab95b6e632019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propionyl chloride 20V, Positive-QTOFsplash10-0006-9000000000-d0a9da1933e99d54b1392019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propionyl chloride 40V, Positive-QTOFsplash10-0adr-9000000000-b204763a79b5e32547f42019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propionyl chloride 10V, Negative-QTOFsplash10-0006-9000000000-38fbc89f19d61f5f780b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propionyl chloride 20V, Negative-QTOFsplash10-0a4l-9000000000-83265e20e7defecf11942019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propionyl chloride 40V, Negative-QTOFsplash10-0a4i-9000000000-1624164d2042181d7e202019-02-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart 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 ID56119
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
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 ]