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Showing metabocard for Chloromethyl chloroformate (HMDB0250119)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:05:35 UTC
Update Date2021-09-26 23:01:23 UTC
HMDB IDHMDB0250119
Secondary Accession NumbersNone
Metabolite Identification
Common NameChloromethyl chloroformate
DescriptionChloromethyl chloroformate 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 small amount of articles have been published on Chloromethyl chloroformate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Chloromethyl chloroformate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chloromethyl 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 HMDB0250119 (Chloromethyl chloroformate)


  Mrv1652309112109052D          

  6  5  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
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 Cl  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
  1  6  1  0  0  0  0
M  END
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3D MOL for HMDB0250119 (Chloromethyl chloroformate)

HMDB0250119
     RDKit          3D
Chloromethyl chloroformate
  8  7  0  0  0  0  0  0  0  0999 V2000
    1.4099    1.3110   -0.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699    0.0899    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271   -0.8153    0.4282 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1753   -0.5998    0.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759    0.0167   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3023   -1.2849   -0.0596 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1048    0.5227   -1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    0.7596    0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
M  END
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3D SDF for HMDB0250119 (Chloromethyl chloroformate)


  Mrv1652309112109052D          

  6  5  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
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 Cl  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
  1  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250119

> <DATABASE_NAME>
hmdb

> <SMILES>
ClCOC(Cl)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H2Cl2O2/c3-1-6-2(4)5/h1H2

> <INCHI_KEY>
JYWJULGYGOLCGW-UHFFFAOYSA-N

> <FORMULA>
C2H2Cl2O2

> <MOLECULAR_WEIGHT>
128.94

> <EXACT_MASS>
127.9431847

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
9.533124253268207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chloromethyl chloroformate

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.5430320273333333

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.009743202028751

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
22.7652

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloromethyl chloroformate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0250119 (Chloromethyl chloroformate)

HMDB0250119
     RDKit          3D
Chloromethyl chloroformate
  8  7  0  0  0  0  0  0  0  0999 V2000
    1.4099    1.3110   -0.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699    0.0899    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271   -0.8153    0.4282 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1753   -0.5998    0.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759    0.0167   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3023   -1.2849   -0.0596 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1048    0.5227   -1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    0.7596    0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
M  END
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PDB for HMDB0250119 (Chloromethyl chloroformate)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.620  -2.667   0.000  0.00  0.00           O+0
HETATM    5 Cl   UNK     0       4.620  -0.000   0.000  0.00  0.00          Cl+0
HETATM    6 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    1                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0250119 (Chloromethyl chloroformate)

COMPND    HMDB0250119
HETATM    1  O1  UNL     1       1.410   1.311  -0.055  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.370   0.090   0.129  1.00  0.00           C  
HETATM    3 CL1  UNL     1       2.827  -0.815   0.428  1.00  0.00          CL  
HETATM    4  O2  UNL     1       0.175  -0.600   0.105  1.00  0.00           O  
HETATM    5  C2  UNL     1      -1.076   0.017  -0.126  1.00  0.00           C  
HETATM    6 CL2  UNL     1      -2.302  -1.285  -0.060  1.00  0.00          CL  
HETATM    7  H1  UNL     1      -1.105   0.523  -1.114  1.00  0.00           H  
HETATM    8  H2  UNL     1      -1.299   0.760   0.692  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5
CONECT    5    6    7    8
END
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SMILES for HMDB0250119 (Chloromethyl chloroformate)

ClCOC(Cl)=O
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INCHI for HMDB0250119 (Chloromethyl chloroformate)

InChI=1S/C2H2Cl2O2/c3-1-6-2(4)5/h1H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Chloromethyl chloroformic acidGenerator
Chemical FormulaC2H2Cl2O2
Average Molecular Weight128.94
Monoisotopic Molecular Weight127.9431847
IUPAC Namechloromethyl chloroformate
Traditional Namechloromethyl chloroformate
CAS Registry NumberNot Available
SMILES
ClCOC(Cl)=O
InChI Identifier
InChI=1S/C2H2Cl2O2/c3-1-6-2(4)5/h1H2
InChI KeyJYWJULGYGOLCGW-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
  • Alkyl halide
  • Alkyl chloride
  • 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
logP1.09ALOGPS
logP1.54ChemAxon
logS-1ALOGPS
pKa (Strongest Basic)-8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity22.77 m³·mol⁻¹ChemAxon
Polarizability9.53 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]+131.19730932474
DeepCCS[M-H]-129.17430932474
DeepCCS[M-2H]-165.31230932474
DeepCCS[M+Na]+139.71830932474
AllCCS[M+H]+129.632859911
AllCCS[M+H-H2O]+125.532859911
AllCCS[M+NH4]+133.432859911
AllCCS[M+Na]+134.532859911
AllCCS[M-H]-131.432859911
AllCCS[M+Na-2H]-136.232859911
AllCCS[M+HCOO]-141.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Chloromethyl chloroformateClCOC(Cl)=O1199.6Standard polar33892256
Chloromethyl chloroformateClCOC(Cl)=O732.5Standard non polar33892256
Chloromethyl chloroformateClCOC(Cl)=O787.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Chloromethyl chloroformate GC-MS (Non-derivatized) - 70eV, Positivesplash10-01r6-9100000000-598b8584823550d854f22021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chloromethyl 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 - Chloromethyl chloroformate 10V, Positive-QTOFsplash10-004i-0900000000-52ee680912bca7cb15c02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloromethyl chloroformate 20V, Positive-QTOFsplash10-01t9-9600000000-551f76dd7d55a79b630e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloromethyl chloroformate 40V, Positive-QTOFsplash10-004i-6900000000-349be9f20ad804ab98382021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloromethyl chloroformate 10V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloromethyl chloroformate 20V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloromethyl chloroformate 40V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-12Wishart 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 ID56498
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkChloromethyl chloroformate
METLIN IDNot Available
PubChem Compound62754
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 ]