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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:42:36 UTC

Update Date

2021-09-26 23:04:23 UTC

HMDB ID

HMDB0252034

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ethyl 6-chlorochroman-2-carboxylate

Description

Ethyl 6-chlorochroman-2-carboxylate belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. Based on a literature review very few articles have been published on Ethyl 6-chlorochroman-2-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethyl 6-chlorochroman-2-carboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethyl 6-chlorochroman-2-carboxylate 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0252034
     RDKit          3D
Ethyl 6-chlorochroman-2-carboxylate
 29 30  0  0  0  0  0  0  0  0999 V2000
    5.0872   -0.0882   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856   -1.0587   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342   -0.2839    0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -0.7799    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062   -2.0133    0.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4386    0.0841    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    0.7832   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278    1.5889   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400    0.7211   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5618    1.0263   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6132    0.2489    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2636    0.6486   -0.3510 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2756   -0.8342    0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897   -1.1682    1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367   -0.3694    0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368   -0.7294    1.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298    0.8046   -1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6673    0.2661    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7194   -0.5793   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3533   -1.5734    0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394   -1.8334   -0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665    0.8825    1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683    1.4626   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045    0.0137   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506    1.9444   -1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    2.4136    0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    1.9053   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0776   -1.4570    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472   -2.0254    1.7953 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
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  6  1  0
 15  9  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 13 28  1  0
 14 29  1  0
M  END

  Mrv1652309112111422D          

 16 17  0  0  0  0            999 V2000
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   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
   -1.4289    0.8250    0.0000 O   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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    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 O   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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252034

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C1CCC2=C(O1)C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H13ClO3/c1-2-15-12(14)11-5-3-8-7-9(13)4-6-10(8)16-11/h4,6-7,11H,2-3,5H2,1H3

> <INCHI_KEY>
WZZUMAXLNPKBKD-UHFFFAOYSA-N

> <FORMULA>
C12H13ClO3

> <MOLECULAR_WEIGHT>
240.68

> <EXACT_MASS>
240.055322

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
24.805836670847718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 6-chloro-3,4-dihydro-2H-1-benzopyran-2-carboxylate

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.0967180046666662

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.913599104538459

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
60.5842

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 6-chloro-3,4-dihydro-2H-1-benzopyran-2-carboxylate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0252034
     RDKit          3D
Ethyl 6-chlorochroman-2-carboxylate
 29 30  0  0  0  0  0  0  0  0999 V2000
    5.0872   -0.0882   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856   -1.0587   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342   -0.2839    0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -0.7799    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062   -2.0133    0.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4386    0.0841    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    0.7832   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278    1.5889   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400    0.7211   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5618    1.0263   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6132    0.2489    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2636    0.6486   -0.3510 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2756   -0.8342    0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897   -1.1682    1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367   -0.3694    0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368   -0.7294    1.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298    0.8046   -1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6673    0.2661    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7194   -0.5793   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3533   -1.5734    0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394   -1.8334   -0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665    0.8825    1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683    1.4626   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045    0.0137   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506    1.9444   -1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    2.4136    0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    1.9053   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0776   -1.4570    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472   -2.0254    1.7953 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
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  6  1  0
 15  9  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 13 28  1  0
 14 29  1  0
M  END

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      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16 Cl   UNK     0       5.335  -3.080   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    6                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14    9                                                       
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0252034
HETATM    1  C1  UNL     1       5.087  -0.088  -0.614  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.986  -1.059  -0.184  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.834  -0.284   0.043  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.616  -0.780   0.447  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.506  -2.013   0.632  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.439   0.084   0.669  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.130   0.783  -0.637  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.128   1.589  -0.575  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.240   0.721  -0.066  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.562   1.026  -0.388  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.613   0.249   0.063  1.00  0.00           C  
HETATM   12 CL1  UNL     1      -6.264   0.649  -0.351  1.00  0.00          CL  
HETATM   13  C10 UNL     1      -4.276  -0.834   0.842  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.990  -1.168   1.181  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.937  -0.369   0.715  1.00  0.00           C  
HETATM   16  O3  UNL     1      -0.637  -0.729   1.073  1.00  0.00           O  
HETATM   17  H1  UNL     1       4.630   0.805  -1.131  1.00  0.00           H  
HETATM   18  H2  UNL     1       5.667   0.266   0.258  1.00  0.00           H  
HETATM   19  H3  UNL     1       5.719  -0.579  -1.368  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.353  -1.573   0.715  1.00  0.00           H  
HETATM   21  H5  UNL     1       3.839  -1.833  -0.972  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.667   0.883   1.404  1.00  0.00           H  
HETATM   23  H7  UNL     1       0.968   1.463  -0.855  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.105   0.014  -1.434  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.351   1.944  -1.603  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.983   2.414   0.146  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.743   1.905  -1.012  1.00  0.00           H  
HETATM   28  H12 UNL     1      -5.078  -1.457   1.207  1.00  0.00           H  
HETATM   29  H13 UNL     1      -2.747  -2.025   1.795  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   16   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   10   15
CONECT   10   11   27
CONECT   11   12   13   13
CONECT   13   14   28
CONECT   14   15   15   29
CONECT   15   16
END

HMDB0252034
     RDKit          3D
Ethyl 6-chlorochroman-2-carboxylate
 29 30  0  0  0  0  0  0  0  0999 V2000
    5.0872   -0.0882   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856   -1.0587   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342   -0.2839    0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -0.7799    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062   -2.0133    0.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4386    0.0841    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    0.7832   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278    1.5889   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400    0.7211   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5618    1.0263   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6132    0.2489    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2636    0.6486   -0.3510 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2756   -0.8342    0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897   -1.1682    1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367   -0.3694    0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368   -0.7294    1.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298    0.8046   -1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6673    0.2661    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7194   -0.5793   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3533   -1.5734    0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394   -1.8334   -0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665    0.8825    1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683    1.4626   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045    0.0137   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506    1.9444   -1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    2.4136    0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    1.9053   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0776   -1.4570    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472   -2.0254    1.7953 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
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  6  1  0
 15  9  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 13 28  1  0
 14 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₁₃ClO₃

Average Molecular Weight

240.68

Monoisotopic Molecular Weight

240.055322

IUPAC Name

ethyl 6-chloro-3,4-dihydro-2H-1-benzopyran-2-carboxylate

Traditional Name

ethyl 6-chloro-3,4-dihydro-2H-1-benzopyran-2-carboxylate

CAS Registry Number

Not Available

SMILES

CCOC(=O)C1CCC2=C(O1)C=CC(Cl)=C2

InChI Identifier

InChI=1S/C12H13ClO3/c1-2-15-12(14)11-5-3-8-7-9(13)4-6-10(8)16-11/h4,6-7,11H,2-3,5H2,1H3

InChI Key

WZZUMAXLNPKBKD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

1-benzopyrans

Alternative Parents

Substituents

1-benzopyran
Alkyl aryl ether
Benzenoid
Aryl halide
Aryl chloride
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.08	ALOGPS
logP	3.1	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	60.58 m³·mol⁻¹	ChemAxon
Polarizability	24.81 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	153.131	30932474
DeepCCS	[M-H]-	150.773	30932474
DeepCCS	[M-2H]-	184.088	30932474
DeepCCS	[M+Na]+	159.224	30932474
AllCCS	[M+H]+	152.6	32859911
AllCCS	[M+H-H2O]+	148.7	32859911
AllCCS	[M+NH4]+	156.3	32859911
AllCCS	[M+Na]+	157.3	32859911
AllCCS	[M-H]-	154.9	32859911
AllCCS	[M+Na-2H]-	155.0	32859911
AllCCS	[M+HCOO]-	155.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl 6-chlorochroman-2-carboxylate	CCOC(=O)C1CCC2=C(O1)C=CC(Cl)=C2	2606.6	Standard polar	33892256
Ethyl 6-chlorochroman-2-carboxylate	CCOC(=O)C1CCC2=C(O1)C=CC(Cl)=C2	1797.8	Standard non polar	33892256
Ethyl 6-chlorochroman-2-carboxylate	CCOC(=O)C1CCC2=C(O1)C=CC(Cl)=C2	1821.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 6-chlorochroman-2-carboxylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-016r-6920000000-d5f542aeb76da0d9340f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 6-chlorochroman-2-carboxylate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 6-chlorochroman-2-carboxylate 10V, Positive-QTOF	splash10-0006-0690000000-900bc69ac3847bfa325b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 6-chlorochroman-2-carboxylate 20V, Positive-QTOF	splash10-014i-0920000000-f60bbfe4f5d2858803a2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 6-chlorochroman-2-carboxylate 40V, Positive-QTOF	splash10-0170-3900000000-8292af65cf641208992d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 6-chlorochroman-2-carboxylate 10V, Negative-QTOF	splash10-000i-0190000000-7071801a31f759627ffd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 6-chlorochroman-2-carboxylate 20V, Negative-QTOF	splash10-00m3-7930000000-dce8e775bf6dc491f6ca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 6-chlorochroman-2-carboxylate 40V, Negative-QTOF	splash10-0159-4900000000-b5d82ae99fd03ab63390	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

148252

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

169516

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Ethyl 6-chlorochroman-2-carboxylate (HMDB0252034)

MOL for HMDB0252034 (Ethyl 6-chlorochroman-2-carboxylate)

3D MOL for HMDB0252034 (Ethyl 6-chlorochroman-2-carboxylate)

3D SDF for HMDB0252034 (Ethyl 6-chlorochroman-2-carboxylate)

3D-SDF for HMDB0252034 (Ethyl 6-chlorochroman-2-carboxylate)

PDB for HMDB0252034 (Ethyl 6-chlorochroman-2-carboxylate)

3D PDB for HMDB0252034 (Ethyl 6-chlorochroman-2-carboxylate)

SMILES for HMDB0252034 (Ethyl 6-chlorochroman-2-carboxylate)

INCHI for HMDB0252034 (Ethyl 6-chlorochroman-2-carboxylate)

Structure for HMDB0252034 (Ethyl 6-chlorochroman-2-carboxylate)

3D Structure for HMDB0252034 (Ethyl 6-chlorochroman-2-carboxylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra