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Showing metabocard for Chloromethyl methyl ether (HMDB0031332)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:22 UTC
Update Date2023-02-21 17:20:24 UTC
HMDB IDHMDB0031332
Secondary Accession Numbers
  • HMDB31332
Metabolite Identification
Common NameChloromethyl methyl ether
DescriptionChloromethyl methyl ether, also known as chloro-methoxymethane or methyl chloromethyl ether, belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. Chloromethyl methyl ether is formally rated as a carcinogen (by IARC 1) and is also a potentially toxic compound. Based on a literature review a significant number of articles have been published on Chloromethyl methyl ether.
Structure
Data?1677000024
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031332 (Chloromethyl methyl ether)


  Mrv1652305271900052D          

  4  3  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
    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  1  1  0  0  0  0
  4  2  1  0  0  0  0
M  END
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3D MOL for HMDB0031332 (Chloromethyl methyl ether)

HMDB0031332
     RDKit          3D
Chloromethyl methyl ether
  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.1990    0.1012   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164   -0.4154   -0.6520 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683   -0.1225    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666   -0.8160   -0.4854 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9965   -0.1808   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535    1.2292   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599   -0.2354    0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449   -0.5482    1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2455    0.9879    0.2350 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
  1  5  1  0
  1  6  1  0
  1  7  1  0
  3  8  1  0
  3  9  1  0
M  END
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3D SDF for HMDB0031332 (Chloromethyl methyl ether)


  Mrv1652305271900052D          

  4  3  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
    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  1  1  0  0  0  0
  4  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031332

> <DATABASE_NAME>
hmdb

> <SMILES>
COCCl

> <INCHI_IDENTIFIER>
InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3

> <INCHI_KEY>
XJUZRXYOEPSWMB-UHFFFAOYSA-N

> <FORMULA>
C2H5ClO

> <MOLECULAR_WEIGHT>
80.514

> <EXACT_MASS>
80.002892489

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
7.404739181110758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chloro(methoxy)methane

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
0.7383063956666667

> <ALOGPS_LOGS>
0.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.206815076988055

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
17.6519

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloromethyl methyl ether

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031332 (Chloromethyl methyl ether)

HMDB0031332
     RDKit          3D
Chloromethyl methyl ether
  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.1990    0.1012   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164   -0.4154   -0.6520 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683   -0.1225    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666   -0.8160   -0.4854 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9965   -0.1808   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535    1.2292   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599   -0.2354    0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449   -0.5482    1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2455    0.9879    0.2350 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
  1  5  1  0
  1  6  1  0
  1  7  1  0
  3  8  1  0
  3  9  1  0
M  END
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PDB for HMDB0031332 (Chloromethyl methyl ether)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         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       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    3    4                                                       
CONECT    3    2                                                            
CONECT    4    1    2                                                       
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0031332 (Chloromethyl methyl ether)

COMPND    HMDB0031332
HETATM    1  C1  UNL     1      -1.199   0.101  -0.180  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.016  -0.415  -0.652  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.068  -0.122   0.176  1.00  0.00           C  
HETATM    4 CL1  UNL     1       2.567  -0.816  -0.485  1.00  0.00          CL  
HETATM    5  H1  UNL     1      -1.996  -0.181  -0.899  1.00  0.00           H  
HETATM    6  H2  UNL     1      -1.153   1.229  -0.232  1.00  0.00           H  
HETATM    7  H3  UNL     1      -1.460  -0.235   0.840  1.00  0.00           H  
HETATM    8  H4  UNL     1       0.945  -0.548   1.198  1.00  0.00           H  
HETATM    9  H5  UNL     1       1.245   0.988   0.235  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3
CONECT    3    4    8    9
END
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SMILES for HMDB0031332 (Chloromethyl methyl ether)

COCCl
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INCHI for HMDB0031332 (Chloromethyl methyl ether)

InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
alpha,alpha-Dichlorodimethyl etherHMDB
CH3och2CLHMDB
ChlordimethyletherHMDB
Chlormethyl methyl etherHMDB
Chloro(methoxy)methaneHMDB
Chloro-methoxymethaneHMDB
Chlorodimethyl etherHMDB
Chloromethoxy-methaneHMDB
Chloromethyl methyl ether (cmme)HMDB
Chloromethyl methyl ether (technical grade)HMDB
CMMEHMDB
DimethylchloroetherHMDB
Ether methylique monochloreHMDB
Ether, chloromethyl methylHMDB
Ether, dimethyl chloroHMDB
MethoxychloromethaneHMDB
Methoxymethyl chlorideHMDB
Methyl chloromethyl etherHMDB
Methyl chloromethyl ether, anhydrousHMDB
Methyl chloromethyl ether, anhydrous(dot)HMDB
Methylchloromethyl etherHMDB
Mom chlorideHMDB
Monochlorodimethyl etherHMDB
Monochloromethyl methyl etherHMDB
Chloromethyl methyl methoxychloromethaneHMDB
Chemical FormulaC2H5ClO
Average Molecular Weight80.514
Monoisotopic Molecular Weight80.002892489
IUPAC Namechloro(methoxy)methane
Traditional Namechloromethyl methyl ether
CAS Registry Number107-30-2
SMILES
COCCl
InChI Identifier
InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3
InChI KeyXJUZRXYOEPSWMB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentDialkyl ethers
Alternative Parents
Substituents
  • Dialkyl ether
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationSource
ProcessNot Available
Role
Indirect biological roleEnvironmental roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-103.5 °CNot Available
Boiling Point59.00 to 60.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility69440 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.320The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility134 g/LALOGPS
logP0.16ALOGPS
logP0.74ChemAxon
logS0.22ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity17.65 m³·mol⁻¹ChemAxon
Polarizability7.4 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]+118.48430932474
DeepCCS[M-H]-116.58830932474
DeepCCS[M-2H]-151.89930932474
DeepCCS[M+Na]+126.04330932474
AllCCS[M+H]+125.232859911
AllCCS[M+H-H2O]+120.832859911
AllCCS[M+NH4]+129.232859911
AllCCS[M+Na]+130.432859911
AllCCS[M-H]-149.132859911
AllCCS[M+Na-2H]-156.132859911
AllCCS[M+HCOO]-163.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Chloromethyl methyl etherCOCCl869.5Standard polar33892256
Chloromethyl methyl etherCOCCl489.7Standard non polar33892256
Chloromethyl methyl etherCOCCl515.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Chloromethyl methyl ether GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-9120b243d606154109752017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chloromethyl methyl ether GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0002-9000000000-2b7038e51ccab06128332014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloromethyl methyl ether 10V, Negative-QTOFsplash10-004i-9000000000-25bd2b86f15be914d8482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloromethyl methyl ether 20V, Negative-QTOFsplash10-004i-9000000000-ee4d1124923bfcf2f8022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloromethyl methyl ether 40V, Negative-QTOFsplash10-03fs-9000000000-1a4ec70f8ff759b24c522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloromethyl methyl ether 10V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloromethyl methyl ether 20V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloromethyl methyl ether 40V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloromethyl methyl ether 10V, Positive-QTOFsplash10-001i-9000000000-dc04cfcc6bfaa37c738c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloromethyl methyl ether 20V, Positive-QTOFsplash10-001i-9000000000-7ba8cf8d891b242da41d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloromethyl methyl ether 40V, Positive-QTOFsplash10-001i-9000000000-14b76091d23c14c7b4a12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloromethyl methyl ether 10V, Positive-QTOFsplash10-001i-9000000000-b7d287d4b1002d04e0b42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloromethyl methyl ether 20V, Positive-QTOFsplash10-001j-9000000000-0defce75d438ae972e3f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloromethyl methyl ether 40V, Positive-QTOFsplash10-0002-9000000000-00ba25458eb6c0cc29402021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003395
KNApSAcK IDNot Available
Chemspider ID13852893
KEGG Compound IDC19160
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkChloromethyl methyl ether
METLIN IDNot Available
PubChem Compound7864
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1228791
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .