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Showing metabocard for Chloroethane (HMDB0250113)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:05:14 UTC
Update Date2021-09-26 23:01:22 UTC
HMDB IDHMDB0250113
Secondary Accession NumbersNone
Metabolite Identification
Common NameChloroethane
DescriptionEthyl chloride, also known as mono-chloroethane or C2H5CL, belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom. It is present in the environment as a result of human activity. Ethyl chloride is possibly neutral. Ethyl chloride is a potentially toxic compound. Chloroethane is eliminated from the body by pulmonary exhalation. Ethyl chloride, or chloroethane, has a chemical formula C2H5Cl. This compound has been identified in human blood as reported by (PMID: 31557052 ). Chloroethane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chloroethane 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 HMDB0250113 (Chloroethane)

  Mrv0541 02241204182D          

  3  2  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    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
M  END
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3D MOL for HMDB0250113 (Chloroethane)

HMDB0250113
     RDKit          3D
Chloroethane
  8  7  0  0  0  0  0  0  0  0999 V2000
   -0.7786    0.0645   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112   -0.2175    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223    1.2192   -0.4690 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2548    0.0904    0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350    1.0513   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3031   -0.6770   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9764   -1.0865   -0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -0.4444    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
M  END
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3D SDF for HMDB0250113 (Chloroethane)

  Mrv0541 02241204182D          

  3  2  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    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
M  END
> <DATABASE_ID>
HMDB0250113

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3

> <INCHI_KEY>
HRYZWHHZPQKTII-UHFFFAOYSA-N

> <FORMULA>
C2H5Cl

> <MOLECULAR_WEIGHT>
64.514

> <EXACT_MASS>
64.007977867

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
6.424913758595933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chloroethane

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.192822742

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
16.0609

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl chloride

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0250113 (Chloroethane)

HMDB0250113
     RDKit          3D
Chloroethane
  8  7  0  0  0  0  0  0  0  0999 V2000
   -0.7786    0.0645   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112   -0.2175    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223    1.2192   -0.4690 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2548    0.0904    0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350    1.0513   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3031   -0.6770   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9764   -1.0865   -0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -0.4444    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
M  END
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PDB for HMDB0250113 (Chloroethane)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    3 Cl   UNK     0       4.977  -1.334   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
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3D PDB for HMDB0250113 (Chloroethane)

COMPND    HMDB0250113
HETATM    1  C1  UNL     1      -0.779   0.064  -0.006  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.711  -0.217   0.078  1.00  0.00           C  
HETATM    3 CL1  UNL     1       1.622   1.219  -0.469  1.00  0.00          CL  
HETATM    4  H1  UNL     1      -1.255   0.090   0.998  1.00  0.00           H  
HETATM    5  H2  UNL     1      -0.935   1.051  -0.505  1.00  0.00           H  
HETATM    6  H3  UNL     1      -1.303  -0.677  -0.660  1.00  0.00           H  
HETATM    7  H4  UNL     1       0.976  -1.086  -0.575  1.00  0.00           H  
HETATM    8  H5  UNL     1       0.962  -0.444   1.139  1.00  0.00           H  
CONECT    1    2    4    5    6
CONECT    2    3    7    8
END
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SMILES for HMDB0250113 (Chloroethane)

CCCl
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INCHI for HMDB0250113 (Chloroethane)

InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC2H5Cl
Average Molecular Weight64.514
Monoisotopic Molecular Weight64.007977867
IUPAC Namechloroethane
Traditional Nameethyl chloride
CAS Registry NumberNot Available
SMILES
CCCl
InChI Identifier
InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3
InChI KeyHRYZWHHZPQKTII-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassOrganochlorides
Sub ClassNot Available
Direct ParentOrganochlorides
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Organochloride
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
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
logP1.47ALOGPS
logP1.19ChemAxon
logS-0.66ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity16.06 m³·mol⁻¹ChemAxon
Polarizability6.42 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Spectra
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 IDDB13259
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC18248
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkChloroethane
METLIN IDNot Available
PubChem Compound6337
PDB IDNot Available
ChEBI ID47554
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 ]