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Showing metabocard for Propyl chloroformate (HMDB0256838)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:25:34 UTC
Update Date2021-09-26 23:12:48 UTC
HMDB IDHMDB0256838
Secondary Accession NumbersNone
Metabolite Identification
Common NamePropyl chloroformate
Descriptionchloro(propoxy)methanone belongs to the class of organic compounds known as organic carbonic acids and derivatives. Organic carbonic acids and derivatives are compounds comprising the organic carbonic acid or a derivative thereof. Based on a literature review very few articles have been published on chloro(propoxy)methanone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Propyl chloroformate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Propyl chloroformate 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 HMDB0256838 (Propyl chloroformate)


  Mrv1572004191601122D          

  7  6  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   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
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
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3D MOL for HMDB0256838 (Propyl chloroformate)

HMDB0256838
     RDKit          3D
Propyl chloroformate
 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.1700   -0.0844    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569   -0.4197   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238    0.2274    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852   -0.2071   -0.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    0.2495   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762    1.0193    0.9605 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088   -0.2375   -0.8693 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9799   -0.1112   -0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065    0.9529    0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696   -0.7950    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002   -1.5299   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8725   -0.2169   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575    1.3167    0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -0.1641    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
M  END
Download

3D SDF for HMDB0256838 (Propyl chloroformate)


  Mrv1572004191601122D          

  7  6  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   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
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256838

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCOC(Cl)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H7ClO2/c1-2-3-7-4(5)6/h2-3H2,1H3

> <INCHI_KEY>
QQKDTTWZXHEGAQ-UHFFFAOYSA-N

> <FORMULA>
C4H7ClO2

> <MOLECULAR_WEIGHT>
122.55

> <EXACT_MASS>
122.0134572

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.452320740848913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chloro(propoxy)methanone

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.8086054163333332

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.971841682849341

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
27.398400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloro(propoxy)methanone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0256838 (Propyl chloroformate)

HMDB0256838
     RDKit          3D
Propyl chloroformate
 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.1700   -0.0844    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569   -0.4197   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238    0.2274    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852   -0.2071   -0.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    0.2495   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762    1.0193    0.9605 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088   -0.2375   -0.8693 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9799   -0.1112   -0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065    0.9529    0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696   -0.7950    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002   -1.5299   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8725   -0.2169   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575    1.3167    0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -0.1641    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
M  END
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PDB for HMDB0256838 (Propyl chloroformate)

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      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM    5 Cl   UNK     0       3.231  -0.564   0.000  0.00  0.00          Cl+0
HETATM    6  O   UNK     0       1.897  -2.874   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.564  -0.564   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    7                                                       
CONECT    4    5    6    7                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0256838 (Propyl chloroformate)

COMPND    HMDB0256838
HETATM    1  C1  UNL     1      -2.170  -0.084   0.206  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.857  -0.420  -0.410  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.324   0.227   0.269  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.485  -0.207  -0.455  1.00  0.00           O  
HETATM    5  C4  UNL     1       2.738   0.250  -0.034  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.776   1.019   0.961  1.00  0.00           O  
HETATM    7 CL1  UNL     1       4.209  -0.237  -0.869  1.00  0.00          CL  
HETATM    8  H1  UNL     1      -2.980  -0.111  -0.562  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.206   0.953   0.627  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.470  -0.795   1.022  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.700  -1.530  -0.314  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.872  -0.217  -1.491  1.00  0.00           H  
HETATM   13  H6  UNL     1       0.258   1.317   0.328  1.00  0.00           H  
HETATM   14  H7  UNL     1       0.466  -0.164   1.297  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4   13   14
CONECT    4    5
CONECT    5    6    6    7
END
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SMILES for HMDB0256838 (Propyl chloroformate)

CCCOC(Cl)=O
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INCHI for HMDB0256838 (Propyl chloroformate)

InChI=1S/C4H7ClO2/c1-2-3-7-4(5)6/h2-3H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Propyl chloroformateMeSH
Propyl chloroformic acidGenerator
Chemical FormulaC4H7ClO2
Average Molecular Weight122.55
Monoisotopic Molecular Weight122.0134572
IUPAC Namechloro(propoxy)methanone
Traditional Namechloro(propoxy)methanone
CAS Registry NumberNot Available
SMILES
CCCOC(Cl)=O
InChI Identifier
InChI=1S/C4H7ClO2/c1-2-3-7-4(5)6/h2-3H2,1H3
InChI KeyQQKDTTWZXHEGAQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic carbonic acids and derivatives. Organic carbonic acids and derivatives are compounds comprising the organic carbonic acid or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic carbonic acids and derivatives
Sub ClassNot Available
Direct ParentOrganic carbonic acids and derivatives
Alternative Parents
Substituents
  • Carbonic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • 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
logP1.62ALOGPS
logP1.81ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)-8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity27.4 m³·mol⁻¹ChemAxon
Polarizability11.45 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]+134.23730932474
DeepCCS[M-H]-132.00630932474
DeepCCS[M-2H]-168.19730932474
DeepCCS[M+Na]+142.60330932474
AllCCS[M+H]+128.232859911
AllCCS[M+H-H2O]+124.032859911
AllCCS[M+NH4]+132.232859911
AllCCS[M+Na]+133.332859911
AllCCS[M-H]-130.632859911
AllCCS[M+Na-2H]-134.632859911
AllCCS[M+HCOO]-138.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Propyl chloroformateCCCOC(Cl)=O1066.2Standard polar33892256
Propyl chloroformateCCCOC(Cl)=O718.9Standard non polar33892256
Propyl chloroformateCCCOC(Cl)=O765.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Propyl chloroformate GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9000000000-16745cdccd59a14a251d2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propyl chloroformate 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 - Propyl chloroformate 10V, Positive-QTOFsplash10-00di-5900000000-151983af52bb93e751d72016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl chloroformate 20V, Positive-QTOFsplash10-0006-9200000000-d92666ec46c285b41f782016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl chloroformate 40V, Positive-QTOFsplash10-0006-9000000000-67dffe780c925e38297a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl chloroformate 10V, Negative-QTOFsplash10-00di-2900000000-d4c2a6a062f48cc304ed2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl chloroformate 20V, Negative-QTOFsplash10-00fr-9500000000-8e4ca0602f9efc2e21aa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl chloroformate 40V, Negative-QTOFsplash10-004i-9000000000-c680b0e74201e32d81322016-08-03Wishart 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 NMR13C NMR Spectrum (1D, 1000 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, 200 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, 300 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 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 NMR1H NMR Spectrum (1D, 600 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, 700 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, 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 ID7707
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 ]