Hmdb loader

Showing metabocard for 2-Chloroethanol (HMDB0245068)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:10:33 UTC
Update Date2021-09-26 22:53:17 UTC
HMDB IDHMDB0245068
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Chloroethanol
Description2-chloroethanol belongs to the class of organic compounds known as chlorohydrins. These are alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups. 2-chloroethanol exists in all living organisms, ranging from bacteria to humans. 2-chloroethanol is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 2-chloroethanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-chloroethanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Chloroethanol 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245068 (2-Chloroethanol)

 
  Mrv1533006041522002D          
 
  4  3  0  0  0  0            999 V2000
   17.2059   -9.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4896  -10.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9119  -10.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7836   -9.6948    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
Download

3D MOL for HMDB0245068 (2-Chloroethanol)

HMDB0245068
     RDKit          3D
2-Chloroethanol
  9  8  0  0  0  0  0  0  0  0999 V2000
    1.4796   -0.4004    0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4643    0.5156    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041   -0.1329   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445   -1.2352    1.3360 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4888   -0.9868   -0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4746    1.0011    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    1.3473   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981    0.6033   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658   -0.7119   -1.0212 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
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
M  END
Download

3D SDF for HMDB0245068 (2-Chloroethanol)

 
  Mrv1533006041522002D          
 
  4  3  0  0  0  0            999 V2000
   17.2059   -9.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4896  -10.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9119  -10.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7836   -9.6948    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245068

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCCl

> <INCHI_IDENTIFIER>
InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2

> <INCHI_KEY>
SZIFAVKTNFCBPC-UHFFFAOYSA-N

> <FORMULA>
C2H5ClO

> <MOLECULAR_WEIGHT>
80.51

> <EXACT_MASS>
80.0028925

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
7.335470045332618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloroethan-1-ol

> <ALOGPS_LOGP>
-0.00

> <JCHEM_LOGP>
0.14591277533333324

> <ALOGPS_LOGS>
0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.855936059996992

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8618135673573155

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
17.6046

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.02e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloroethanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0245068 (2-Chloroethanol)

HMDB0245068
     RDKit          3D
2-Chloroethanol
  9  8  0  0  0  0  0  0  0  0999 V2000
    1.4796   -0.4004    0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4643    0.5156    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041   -0.1329   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445   -1.2352    1.3360 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4888   -0.9868   -0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4746    1.0011    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    1.3473   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981    0.6033   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658   -0.7119   -1.0212 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
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
M  END
Download

PDB for HMDB0245068 (2-Chloroethanol)

HEADER    PROTEIN                                 04-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUN-15         0                                  
HETATM    1  C   UNK     0      32.118 -18.091   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.781 -18.855   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      33.436 -18.848   0.000  0.00  0.00           O+0
HETATM    4 Cl   UNK     0      29.463 -18.097   0.000  0.00  0.00          Cl+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1                                                            
CONECT    4    2                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
Download

3D PDB for HMDB0245068 (2-Chloroethanol)

COMPND    HMDB0245068
HETATM    1  O1  UNL     1       1.480  -0.400   0.053  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.464   0.516   0.074  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.904  -0.133  -0.057  1.00  0.00           C  
HETATM    4 CL1  UNL     1      -1.044  -1.235   1.336  1.00  0.00          CL  
HETATM    5  H1  UNL     1       1.489  -0.987  -0.734  1.00  0.00           H  
HETATM    6  H2  UNL     1       0.475   1.001   1.090  1.00  0.00           H  
HETATM    7  H3  UNL     1       0.605   1.347  -0.647  1.00  0.00           H  
HETATM    8  H4  UNL     1      -1.698   0.603  -0.094  1.00  0.00           H  
HETATM    9  H5  UNL     1      -0.866  -0.712  -1.021  1.00  0.00           H  
CONECT    1    2    5
CONECT    2    3    6    7
CONECT    3    4    8    9
END
Download

SMILES for HMDB0245068 (2-Chloroethanol)

OCCCl
Download

INCHI for HMDB0245068 (2-Chloroethanol)

InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Chloroethyl alcoholChEBI
beta-ChloroethanolChEBI
beta-Chloroethyl alcoholChEBI
Ethylene chlorohydrinChEBI
Glycol chlorohydrinChEBI
b-ChloroethanolGenerator
Β-chloroethanolGenerator
b-Chloroethyl alcoholGenerator
Β-chloroethyl alcoholGenerator
2-ChlorethanolMeSH
2 ChlorethanolMeSH
Alcohol, 2-chloroethylMeSH
Chlorohydrin, ethyleneMeSH
EthylenechlorhydrinMeSH
2 Chloroethyl alcoholMeSH
Chemical FormulaC2H5ClO
Average Molecular Weight80.51
Monoisotopic Molecular Weight80.0028925
IUPAC Name2-chloroethan-1-ol
Traditional Name2-chloroethanol
CAS Registry NumberNot Available
SMILES
OCCCl
InChI Identifier
InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2
InChI KeySZIFAVKTNFCBPC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chlorohydrins. These are alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassHalohydrins
Sub ClassChlorohydrins
Direct ParentChlorohydrins
Alternative Parents
Substituents
  • Chlorohydrin
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organochloride
  • Alkyl halide
  • Alkyl chloride
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP0ALOGPS
logP0.15ChemAxon
logS0.79ALOGPS
pKa (Strongest Acidic)14.86ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity17.6 m³·mol⁻¹ChemAxon
Polarizability7.34 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]+122.12630932474
DeepCCS[M-H]-120.23130932474
DeepCCS[M-2H]-155.95530932474
DeepCCS[M+Na]+130.36130932474
AllCCS[M+H]+123.632859911
AllCCS[M+H-H2O]+119.232859911
AllCCS[M+NH4]+127.732859911
AllCCS[M+Na]+128.932859911
AllCCS[M-H]-151.032859911
AllCCS[M+Na-2H]-157.832859911
AllCCS[M+HCOO]-165.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-ChloroethanolOCCCl1398.2Standard polar33892256
2-ChloroethanolOCCCl643.7Standard non polar33892256
2-ChloroethanolOCCCl653.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Chloroethanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-001j-9000000000-b9a86cb1884ff0ca42752021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Chloroethanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Chloroethanol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Chloroethanol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloroethanol 10V, Positive-QTOFsplash10-001i-9000000000-7cf09c209838adb91fad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloroethanol 20V, Positive-QTOFsplash10-001i-9000000000-6637dccdc5eda4e914ce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloroethanol 40V, Positive-QTOFsplash10-03di-9000000000-8a25bb3c678861a1ff7f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloroethanol 10V, Negative-QTOFsplash10-004i-9000000000-8b1e8ab7ae200c44a1e52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloroethanol 20V, Negative-QTOFsplash10-01tc-9000000000-1e4b218c172eeeb2926b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloroethanol 40V, Negative-QTOFsplash10-0006-9000000000-74ddbe4dbc17071f4ca82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloroethanol 10V, Positive-QTOFsplash10-03di-9000000000-b78bab1d9aaf9f42a5bd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloroethanol 20V, Positive-QTOFsplash10-03di-9000000000-49da63999fce36878c512021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloroethanol 40V, Positive-QTOFsplash10-03di-9000000000-264ceaa086a15ceaefdf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloroethanol 10V, Negative-QTOFsplash10-004i-9000000000-6f8137b4e1b1eb7634422021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloroethanol 20V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloroethanol 40V, Negative-QTOFsplash10-001i-9000000000-491770dbcc1df841e5c52021-10-12Wishart 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 ID21106015
KEGG Compound IDC06753
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Chloroethanol
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID28200
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 ]