Showing metabocard for 2-chloroethanol (MMDBc0054161)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 22:56:35 UTC
Update Date2022-09-01 02:27:36 UTC
Metabolite IDMMDBc0054161
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.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x000055d249435898>

 
  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
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3D MOL for #<Metabolite:0x000055d249435898>

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
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3D SDF for #<Metabolite:0x000055d249435898>

 
  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>
MMDBc0054161

> <DATABASE_NAME>
MIME

> <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

$$$$
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3D-SDF for #<Metabolite:0x000055d249435898>

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
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PDB for #<Metabolite:0x000055d249435898>

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
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3D PDB for #<Metabolite:0x000055d249435898>

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
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SMILES for #<Metabolite:0x000055d249435898>

OCCCl
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INCHI for #<Metabolite:0x000055d249435898>

InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2
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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
Molecular FormulaC2H5ClO
Average Mass80.51
Monoisotopic Mass80.0028925
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