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Showing metabocard for Methyl chloroformate (HMDB0254580)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:57:30 UTC
Update Date2022-11-23 22:29:17 UTC
HMDB IDHMDB0254580
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethyl chloroformate
Descriptionchloro(methoxy)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 a significant number of articles have been published on chloro(methoxy)methanone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl chloroformate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl 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 HMDB0254580 (Methyl chloroformate)


  Mrv1572004191601102D          

  5  4  0  0  0  0            999 V2000
   -0.4125   -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 Cl  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 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
M  END
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3D MOL for HMDB0254580 (Methyl chloroformate)

HMDB0254580
     RDKit          3D
METHYL CHLOROFORMATE
  8  7  0  0  0  0  0  0  0  0999 V2000
   -1.1225   -0.1289    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059   -0.6105    0.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066    0.1163   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    1.2540   -0.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -0.5769    0.0974 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700   -0.7571   -0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409    0.9324   -0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725   -0.2293    1.0786 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
M  END
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3D SDF for HMDB0254580 (Methyl chloroformate)


  Mrv1572004191601102D          

  5  4  0  0  0  0            999 V2000
   -0.4125   -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 Cl  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 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254580

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(Cl)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H3ClO2/c1-5-2(3)4/h1H3

> <INCHI_KEY>
XMJHPCRAQCTCFT-UHFFFAOYSA-N

> <FORMULA>
C2H3ClO2

> <MOLECULAR_WEIGHT>
94.49

> <EXACT_MASS>
93.982157

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
7.412365738841278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chloro(methoxy)methanone

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
0.9292750666666666

> <ALOGPS_LOGS>
-0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.963831433214674

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
18.1258

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloro(methoxy)methanone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0254580 (Methyl chloroformate)

HMDB0254580
     RDKit          3D
METHYL CHLOROFORMATE
  8  7  0  0  0  0  0  0  0  0999 V2000
   -1.1225   -0.1289    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059   -0.6105    0.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066    0.1163   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    1.2540   -0.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -0.5769    0.0974 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700   -0.7571   -0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409    0.9324   -0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725   -0.2293    1.0786 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
M  END
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PDB for HMDB0254580 (Methyl 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      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3 Cl   UNK     0       2.310   1.334   0.000  0.00  0.00          Cl+0
HETATM    4  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    3    4    5                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    1    2                                                       
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0254580 (Methyl chloroformate)

COMPND    HMDB0254580
HETATM    1  C1  UNL     1      -1.122  -0.129   0.129  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.206  -0.611   0.269  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.307   0.116  -0.124  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.205   1.254  -0.633  1.00  0.00           O  
HETATM    5 CL1  UNL     1       2.889  -0.577   0.097  1.00  0.00          CL  
HETATM    6  H1  UNL     1      -1.670  -0.757  -0.614  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.141   0.932  -0.202  1.00  0.00           H  
HETATM    8  H3  UNL     1      -1.672  -0.229   1.079  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3
CONECT    3    4    4    5
END
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SMILES for HMDB0254580 (Methyl chloroformate)

COC(Cl)=O
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INCHI for HMDB0254580 (Methyl chloroformate)

InChI=1S/C2H3ClO2/c1-5-2(3)4/h1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Methyl chlorocarbonateMeSH
Methyl chloroformateMeSH
METHYL chloroformic acidGenerator
Chemical FormulaC2H3ClO2
Average Molecular Weight94.49
Monoisotopic Molecular Weight93.982157
IUPAC Namechloro(methoxy)methanone
Traditional Namechloro(methoxy)methanone
CAS Registry NumberNot Available
SMILES
COC(Cl)=O
InChI Identifier
InChI=1S/C2H3ClO2/c1-5-2(3)4/h1H3
InChI KeyXMJHPCRAQCTCFT-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
logP0.36ALOGPS
logP0.93ChemAxon
logS-0.12ALOGPS
pKa (Strongest Basic)-8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity18.13 m³·mol⁻¹ChemAxon
Polarizability7.41 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]+125.16730932474
DeepCCS[M-H]-123.27230932474
DeepCCS[M-2H]-158.7530932474
DeepCCS[M+Na]+133.15530932474
AllCCS[M+H]+126.832859911
AllCCS[M+H-H2O]+122.632859911
AllCCS[M+NH4]+130.832859911
AllCCS[M+Na]+132.032859911
AllCCS[M-H]-132.932859911
AllCCS[M+Na-2H]-138.632859911
AllCCS[M+HCOO]-144.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
METHYL CHLOROFORMATECOC(Cl)=O888.4Standard polar33892256
METHYL CHLOROFORMATECOC(Cl)=O521.9Standard non polar33892256
METHYL CHLOROFORMATECOC(Cl)=O624.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methyl chloroformate GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9000000000-80c354b743dbb20a90d42021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 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 - Methyl chloroformate 10V, Positive-QTOFsplash10-0006-9000000000-afb00b7ac2b431e5948f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl chloroformate 20V, Positive-QTOFsplash10-0006-9000000000-afb00b7ac2b431e5948f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl chloroformate 40V, Positive-QTOFsplash10-0006-9000000000-d2333ed4523f3bf203ad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl chloroformate 10V, Negative-QTOFsplash10-0006-9000000000-84614876e9062844ca752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl chloroformate 20V, Negative-QTOFsplash10-0006-9000000000-1ddebdc385e1e6ae59a12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl chloroformate 40V, Negative-QTOFsplash10-03dl-9000000000-69adf4e226c8ee12169d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl chloroformate 10V, Positive-QTOFsplash10-0006-9000000000-7577c522e7a23d04d8742021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl chloroformate 20V, Positive-QTOFsplash10-0006-9000000000-6ab170c4af2839e2a0842021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl chloroformate 40V, Positive-QTOFsplash10-052f-9000000000-ac05f4d53283b8b12a782021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl chloroformate 10V, Negative-QTOFsplash10-0006-9000000000-f0567b5e7d61afba52ec2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl chloroformate 20V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl chloroformate 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)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart 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 ID6337
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 ]