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Showing metabocard for 3-(2-Chloroethyl)oxazolidin-2-one (HMDB0245771)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:49:26 UTC
Update Date2021-09-26 22:54:26 UTC
HMDB IDHMDB0245771
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-(2-Chloroethyl)oxazolidin-2-one
Description3-(2-Chloroethyl)oxazolidin-2-one, also known as CEOXZO, belongs to the class of organic compounds known as oxazolidinones. Oxazolidinones are compounds containing an oxazolidinone moiety, which is an oxazolidine bearing a ketone group. Based on a literature review very few articles have been published on 3-(2-Chloroethyl)oxazolidin-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(2-chloroethyl)oxazolidin-2-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(2-Chloroethyl)oxazolidin-2-one 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 HMDB0245771 (3-(2-Chloroethyl)oxazolidin-2-one)

  Mrv1652309112100492D          

  9  9  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for HMDB0245771 (3-(2-Chloroethyl)oxazolidin-2-one)

HMDB0245771
     RDKit          3D
3-(2-Chloroethyl)oxazolidin-2-one
 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.3877   -0.2929    2.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691   -0.1561    1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082    0.3677    1.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0663    0.5257   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044   -0.5672   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -0.4816    0.3405 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520   -0.6749    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755    0.6142   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8381    1.8360    1.1255 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816    1.5374   -0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840    0.3422   -0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414   -1.5306   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180   -0.4017   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397   -1.0482    1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199   -1.4228   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1596    0.3428   -0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7503    1.0101   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6  2  1  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
M  END
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3D SDF for HMDB0245771 (3-(2-Chloroethyl)oxazolidin-2-one)

  Mrv1652309112100492D          

  9  9  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245771

> <DATABASE_NAME>
hmdb

> <SMILES>
ClCCN1CCOC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8ClNO2/c6-1-2-7-3-4-9-5(7)8/h1-4H2

> <INCHI_KEY>
CDYDZTYVCIPLHY-UHFFFAOYSA-N

> <FORMULA>
C5H8ClNO2

> <MOLECULAR_WEIGHT>
149.57

> <EXACT_MASS>
149.0243562

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.71938610022136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-chloroethyl)-1,3-oxazolidin-2-one

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
0.5293198399999999

> <ALOGPS_LOGS>
0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
33.2572

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-chloroethyl)-1,3-oxazolidin-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0245771 (3-(2-Chloroethyl)oxazolidin-2-one)

HMDB0245771
     RDKit          3D
3-(2-Chloroethyl)oxazolidin-2-one
 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.3877   -0.2929    2.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691   -0.1561    1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082    0.3677    1.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0663    0.5257   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044   -0.5672   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -0.4816    0.3405 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520   -0.6749    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755    0.6142   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8381    1.8360    1.1255 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816    1.5374   -0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840    0.3422   -0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414   -1.5306   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180   -0.4017   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397   -1.0482    1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199   -1.4228   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1596    0.3428   -0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7503    1.0101   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6  2  1  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
M  END
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PDB for HMDB0245771 (3-(2-Chloroethyl)oxazolidin-2-one)

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       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.290  -0.290   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       2.393   5.930   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0245771 (3-(2-Chloroethyl)oxazolidin-2-one)

COMPND    HMDB0245771
HETATM    1  O1  UNL     1      -0.388  -0.293   2.726  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.769  -0.156   1.538  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.008   0.368   1.183  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.066   0.526  -0.237  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.104  -0.567  -0.677  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.074  -0.482   0.341  1.00  0.00           N  
HETATM    7  C4  UNL     1       1.352  -0.675   0.216  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.075   0.614  -0.111  1.00  0.00           C  
HETATM    9 CL1  UNL     1       1.838   1.836   1.125  1.00  0.00          CL  
HETATM   10  H1  UNL     1      -1.682   1.537  -0.452  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.084   0.342  -0.632  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.641  -1.531  -0.558  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.718  -0.402  -1.693  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.740  -1.048   1.176  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.620  -1.423  -0.556  1.00  0.00           H  
HETATM   16  H7  UNL     1       3.160   0.343  -0.197  1.00  0.00           H  
HETATM   17  H8  UNL     1       1.750   1.010  -1.087  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    6
CONECT    3    4
CONECT    4    5   10   11
CONECT    5    6   12   13
CONECT    6    7
CONECT    7    8   14   15
CONECT    8    9   16   17
END
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SMILES for HMDB0245771 (3-(2-Chloroethyl)oxazolidin-2-one)

ClCCN1CCOC1=O
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INCHI for HMDB0245771 (3-(2-Chloroethyl)oxazolidin-2-one)

InChI=1S/C5H8ClNO2/c6-1-2-7-3-4-9-5(7)8/h1-4H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-(2-Chloroethyl)-2-oxazolidoneHMDB
CEOXZOHMDB
N-Chloroethyl-1,3-oxazolidin-2-oneHMDB
ChloroethyloxazolidoneHMDB
Chemical FormulaC5H8ClNO2
Average Molecular Weight149.57
Monoisotopic Molecular Weight149.0243562
IUPAC Name3-(2-chloroethyl)-1,3-oxazolidin-2-one
Traditional Name3-(2-chloroethyl)-1,3-oxazolidin-2-one
CAS Registry NumberNot Available
SMILES
ClCCN1CCOC1=O
InChI Identifier
InChI=1S/C5H8ClNO2/c6-1-2-7-3-4-9-5(7)8/h1-4H2
InChI KeyCDYDZTYVCIPLHY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxazolidinones. Oxazolidinones are compounds containing an oxazolidinone moiety, which is an oxazolidine bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolidines
Sub ClassOxazolidines
Direct ParentOxazolidinones
Alternative Parents
Substituents
  • Oxazolidinone
  • Carbamic acid ester
  • Carbonic acid derivative
  • Oxacycle
  • Azacycle
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Carbonyl group
  • Alkyl halide
  • Alkyl chloride
  • Organopnictogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP-0.2ALOGPS
logP0.53ChemAxon
logS0.53ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.54 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity33.26 m³·mol⁻¹ChemAxon
Polarizability13.72 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 ID68155
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75633
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 ]