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Showing metabocard for 1-(1-Chloroethyl)-4-fluorobenzene (HMDB0243770)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:00:04 UTC
Update Date2021-09-26 22:51:03 UTC
HMDB IDHMDB0243770
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-(1-Chloroethyl)-4-fluorobenzene
Description1-(1-Chloroethyl)-4-fluorobenzene, also known as 2-methylthiazolidine-4-carboxylic acid or mtca CPD, belongs to the class of organic compounds known as fluorobenzenes. Fluorobenzenes are compounds containing one or more fluorine atoms attached to a benzene ring. Based on a literature review very few articles have been published on 1-(1-Chloroethyl)-4-fluorobenzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(1-chloroethyl)-4-fluorobenzene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(1-Chloroethyl)-4-fluorobenzene 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 HMDB0243770 (1-(1-Chloroethyl)-4-fluorobenzene)

  Mrv1652309102123002D          

 10 10  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
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3D MOL for HMDB0243770 (1-(1-Chloroethyl)-4-fluorobenzene)

HMDB0243770
     RDKit          3D
1-(1-Chloroethyl)-4-fluorobenzene
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.5003    0.0279    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259   -0.6423   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6935   -0.2045   -2.1708 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603   -0.2356   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8187   -1.2275    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990   -0.8230    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592    0.5046    0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043    0.8480    1.1376 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5362    1.4512    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595    1.0996   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479   -0.5253    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2566   -0.1066    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    1.0721    0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624   -1.7401   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310   -2.2786    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100   -1.5756    1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    2.5132    0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529    1.8424   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  5 15  1  0
  6 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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3D SDF for HMDB0243770 (1-(1-Chloroethyl)-4-fluorobenzene)

  Mrv1652309102123002D          

 10 10  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243770

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(Cl)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8ClF/c1-6(9)7-2-4-8(10)5-3-7/h2-6H,1H3

> <INCHI_KEY>
ZWOBTWLZWFIELC-UHFFFAOYSA-N

> <FORMULA>
C8H8ClF

> <MOLECULAR_WEIGHT>
158.6

> <EXACT_MASS>
158.0298561

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
15.053994253805008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(1-chloroethyl)-4-fluorobenzene

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.1197648656666668

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
40.5601

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(1-chloroethyl)-4-fluorobenzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0243770 (1-(1-Chloroethyl)-4-fluorobenzene)

HMDB0243770
     RDKit          3D
1-(1-Chloroethyl)-4-fluorobenzene
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.5003    0.0279    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259   -0.6423   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6935   -0.2045   -2.1708 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603   -0.2356   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8187   -1.2275    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990   -0.8230    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592    0.5046    0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043    0.8480    1.1376 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5362    1.4512    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595    1.0996   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479   -0.5253    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2566   -0.1066    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    1.0721    0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624   -1.7401   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310   -2.2786    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100   -1.5756    1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    2.5132    0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529    1.8424   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  5 15  1  0
  6 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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PDB for HMDB0243770 (1-(1-Chloroethyl)-4-fluorobenzene)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  F   UNK     0       1.334  -2.310   0.000  0.00  0.00           F+0
HETATM   10 Cl   UNK     0       2.667   4.620   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6                                                            
CONECT   10    2                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0243770 (1-(1-Chloroethyl)-4-fluorobenzene)

COMPND    HMDB0243770
HETATM    1  C1  UNL     1      -2.500   0.028   0.365  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.426  -0.642  -0.453  1.00  0.00           C  
HETATM    3 CL1  UNL     1      -1.693  -0.205  -2.171  1.00  0.00          CL  
HETATM    4  C3  UNL     1      -0.060  -0.236  -0.031  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.819  -1.227   0.363  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.099  -0.823   0.756  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.459   0.505   0.750  1.00  0.00           C  
HETATM    8  F1  UNL     1       3.704   0.848   1.138  1.00  0.00           F  
HETATM    9  C7  UNL     1       1.536   1.451   0.346  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.260   1.100  -0.052  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.448  -0.525   0.186  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.257  -0.107   1.447  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.596   1.072   0.071  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.562  -1.740  -0.393  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.531  -2.279   0.367  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.810  -1.576   1.070  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.778   2.513   0.325  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.453   1.842  -0.365  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    4   14
CONECT    4    5    5   10
CONECT    5    6   15
CONECT    6    7    7   16
CONECT    7    8    9
CONECT    9   10   10   17
CONECT   10   18
END
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SMILES for HMDB0243770 (1-(1-Chloroethyl)-4-fluorobenzene)

CC(Cl)C1=CC=C(F)C=C1
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INCHI for HMDB0243770 (1-(1-Chloroethyl)-4-fluorobenzene)

InChI=1S/C8H8ClF/c1-6(9)7-2-4-8(10)5-3-7/h2-6H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Methylthiazolidine-4-carboxylic acidHMDB
L-2-Methylthiazolidine-4-carboxylic acidHMDB
MTCA CPDHMDB
Chemical FormulaC8H8ClF
Average Molecular Weight158.6
Monoisotopic Molecular Weight158.0298561
IUPAC Name1-(1-chloroethyl)-4-fluorobenzene
Traditional Name1-(1-chloroethyl)-4-fluorobenzene
CAS Registry NumberNot Available
SMILES
CC(Cl)C1=CC=C(F)C=C1
InChI Identifier
InChI=1S/C8H8ClF/c1-6(9)7-2-4-8(10)5-3-7/h2-6H,1H3
InChI KeyZWOBTWLZWFIELC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fluorobenzenes. Fluorobenzenes are compounds containing one or more fluorine atoms attached to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentFluorobenzenes
Alternative Parents
Substituents
  • Fluorobenzene
  • Aryl halide
  • Aryl fluoride
  • Hydrocarbon derivative
  • Organofluoride
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP3.37ALOGPS
logP3.12ChemAxon
logS-3.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.56 m³·mol⁻¹ChemAxon
Polarizability15.05 ųChemAxon
Number of Rings1ChemAxon
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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4143090
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4961739
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 ]