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Showing metabocard for Axiom (HMDB0248751)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 02:11:53 UTC
Update Date2021-09-26 22:59:13 UTC
HMDB IDHMDB0248751
Secondary Accession NumbersNone
Metabolite Identification
Common NameAxiom
DescriptionAxiom belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. Based on a literature review a significant number of articles have been published on Axiom. This compound has been identified in human blood as reported by (PMID: 31557052 ). Axiom is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Axiom 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 HMDB0248751 (Axiom)


  Mrv1652309112104122D          

 20 20  0  0  0  0            999 V2000
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 Cl  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   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
Download

3D MOL for HMDB0248751 (Axiom)

HMDB0248751
     RDKit          3D
Axiom
 34 34  0  0  0  0  0  0  0  0999 V2000
   -3.4274    2.9095    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2801    2.1332   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3440    0.8296    0.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667   -0.0413   -0.4667 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4723    0.7862   -1.8582 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581   -1.6276   -0.7840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6467   -2.0309   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9543   -3.4772   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2123   -0.0198    0.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708   -0.8379    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351   -2.0892    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657   -3.3822    0.3590 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5502   -0.1170    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    1.1966    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    2.0383    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    3.6746    1.0731 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6785    1.6184   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6290    0.3495   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626   -0.5311   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5601   -2.0714   -1.4638 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0477    3.4239   -0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0760    3.6652    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1382    2.2254    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    2.6140   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239    2.1661   -1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4855   -1.3549   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525   -1.9917    0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756   -3.6267   -1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687   -3.8175    0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436   -4.0600   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634   -2.3949    0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040    1.5735    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988    2.2837   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4173   -0.0165   -1.5513 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
  4  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
 11 31  1  0
 14 32  1  0
 17 33  1  0
 18 34  1  0
M  END
Download

3D SDF for HMDB0248751 (Axiom)


  Mrv1652309112104122D          

 20 20  0  0  0  0            999 V2000
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 Cl  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   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248751

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOP(=S)(OCC)OC(=CCl)C1=C(Cl)C=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14Cl3O3PS/c1-3-16-19(20,17-4-2)18-12(8-13)10-7-9(14)5-6-11(10)15/h5-8H,3-4H2,1-2H3

> <INCHI_KEY>
QCKIOHMRUZJYQZ-UHFFFAOYSA-N

> <FORMULA>
C12H14Cl3O3PS

> <MOLECULAR_WEIGHT>
375.62

> <EXACT_MASS>
373.9466856

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
33.62360052868787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O-2-chloro-1-(2,5-dichlorophenyl)ethenyl O,O-diethyl phosphorothioate

> <ALOGPS_LOGP>
5.84

> <JCHEM_LOGP>
5.187229658

> <ALOGPS_LOGS>
-6.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
89.3734

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-2-chloro-1-(2,5-dichlorophenyl)ethenyl O,O-diethyl phosphorothioate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0248751 (Axiom)

HMDB0248751
     RDKit          3D
Axiom
 34 34  0  0  0  0  0  0  0  0999 V2000
   -3.4274    2.9095    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2801    2.1332   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3440    0.8296    0.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667   -0.0413   -0.4667 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4723    0.7862   -1.8582 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581   -1.6276   -0.7840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6467   -2.0309   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9543   -3.4772   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2123   -0.0198    0.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708   -0.8379    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351   -2.0892    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657   -3.3822    0.3590 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5502   -0.1170    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    1.1966    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    2.0383    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    3.6746    1.0731 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6785    1.6184   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6290    0.3495   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626   -0.5311   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5601   -2.0714   -1.4638 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0477    3.4239   -0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0760    3.6652    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1382    2.2254    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    2.6140   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239    2.1661   -1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4855   -1.3549   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525   -1.9917    0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756   -3.6267   -1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687   -3.8175    0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436   -4.0600   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634   -2.3949    0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040    1.5735    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988    2.2837   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4173   -0.0165   -1.5513 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
  4  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
 11 31  1  0
 14 32  1  0
 17 33  1  0
 18 34  1  0
M  END
Download

PDB for HMDB0248751 (Axiom)

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      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000   7.700   0.000  0.00  0.00           O+0
HETATM    4  P   UNK     0       0.000   6.160   0.000  0.00  0.00           P+0
HETATM    5  S   UNK     0      -1.540   6.160   0.000  0.00  0.00           S+0
HETATM    6  O   UNK     0       1.540   6.160   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.310   7.494   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.850   7.494   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0       4.001   3.850   0.000  0.00  0.00          Cl+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19 Cl   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Cl+0
HETATM   20 Cl   UNK     0       4.001   2.310   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6    9                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14   18                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   13                                                       
CONECT   19   17                                                            
CONECT   20   14                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END
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3D PDB for HMDB0248751 (Axiom)

COMPND    HMDB0248751
HETATM    1  C1  UNL     1      -3.427   2.909   0.321  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.280   2.133  -0.282  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.344   0.830   0.203  1.00  0.00           O  
HETATM    4  P1  UNL     1      -1.067  -0.041  -0.467  1.00  0.00           P  
HETATM    5  S1  UNL     1      -0.472   0.786  -1.858  1.00  0.00           S  
HETATM    6  O2  UNL     1      -1.458  -1.628  -0.784  1.00  0.00           O  
HETATM    7  C3  UNL     1      -2.647  -2.031  -0.183  1.00  0.00           C  
HETATM    8  C4  UNL     1      -2.954  -3.477  -0.503  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.212  -0.020   0.700  1.00  0.00           O  
HETATM   10  C5  UNL     1       1.371  -0.838   0.458  1.00  0.00           C  
HETATM   11  C6  UNL     1       1.135  -2.089   0.563  1.00  0.00           C  
HETATM   12 CL1  UNL     1       2.266  -3.382   0.359  1.00  0.00          CL  
HETATM   13  C7  UNL     1       2.550  -0.117   0.135  1.00  0.00           C  
HETATM   14  C8  UNL     1       2.614   1.197   0.653  1.00  0.00           C  
HETATM   15  C9  UNL     1       3.643   2.038   0.389  1.00  0.00           C  
HETATM   16 CL2  UNL     1       3.656   3.675   1.073  1.00  0.00          CL  
HETATM   17  C10 UNL     1       4.678   1.618  -0.413  1.00  0.00           C  
HETATM   18  C11 UNL     1       4.629   0.349  -0.922  1.00  0.00           C  
HETATM   19  C12 UNL     1       3.563  -0.531  -0.654  1.00  0.00           C  
HETATM   20 CL3  UNL     1       3.560  -2.071  -1.464  1.00  0.00          CL  
HETATM   21  H1  UNL     1      -4.048   3.424  -0.447  1.00  0.00           H  
HETATM   22  H2  UNL     1      -3.076   3.665   1.028  1.00  0.00           H  
HETATM   23  H3  UNL     1      -4.138   2.225   0.861  1.00  0.00           H  
HETATM   24  H4  UNL     1      -1.300   2.614  -0.091  1.00  0.00           H  
HETATM   25  H5  UNL     1      -2.424   2.166  -1.392  1.00  0.00           H  
HETATM   26  H6  UNL     1      -3.485  -1.355  -0.376  1.00  0.00           H  
HETATM   27  H7  UNL     1      -2.453  -1.992   0.926  1.00  0.00           H  
HETATM   28  H8  UNL     1      -3.276  -3.627  -1.540  1.00  0.00           H  
HETATM   29  H9  UNL     1      -3.769  -3.817   0.165  1.00  0.00           H  
HETATM   30  H10 UNL     1      -2.044  -4.060  -0.266  1.00  0.00           H  
HETATM   31  H11 UNL     1       0.063  -2.395   0.818  1.00  0.00           H  
HETATM   32  H12 UNL     1       1.804   1.573   1.306  1.00  0.00           H  
HETATM   33  H13 UNL     1       5.499   2.284  -0.623  1.00  0.00           H  
HETATM   34  H14 UNL     1       5.417  -0.017  -1.551  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4
CONECT    4    5    5    6    9
CONECT    6    7
CONECT    7    8   26   27
CONECT    8   28   29   30
CONECT    9   10
CONECT   10   11   11   13
CONECT   11   12   31
CONECT   13   14   14   19
CONECT   14   15   32
CONECT   15   16   17   17
CONECT   17   18   33
CONECT   18   19   19   34
CONECT   19   20
END
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SMILES for HMDB0248751 (Axiom)

CCOP(=S)(OCC)OC(=CCl)C1=C(Cl)C=CC(Cl)=C1
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INCHI for HMDB0248751 (Axiom)

InChI=1S/C12H14Cl3O3PS/c1-3-16-19(20,17-4-2)18-12(8-13)10-7-9(14)5-6-11(10)15/h5-8H,3-4H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC12H14Cl3O3PS
Average Molecular Weight375.62
Monoisotopic Molecular Weight373.9466856
IUPAC NameO-2-chloro-1-(2,5-dichlorophenyl)ethenyl O,O-diethyl phosphorothioate
Traditional NameO-2-chloro-1-(2,5-dichlorophenyl)ethenyl O,O-diethyl phosphorothioate
CAS Registry NumberNot Available
SMILES
CCOP(=S)(OCC)OC(=CCl)C1=C(Cl)C=CC(Cl)=C1
InChI Identifier
InChI=1S/C12H14Cl3O3PS/c1-3-16-19(20,17-4-2)18-12(8-13)10-7-9(14)5-6-11(10)15/h5-8H,3-4H2,1-2H3
InChI KeyQCKIOHMRUZJYQZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentDichlorobenzenes
Alternative Parents
Substituents
  • 1,4-dichlorobenzene
  • Styrene
  • Thiophosphate triester
  • Aryl chloride
  • Aryl halide
  • Thiophosphoric acid ester
  • Organic thiophosphoric acid or derivatives
  • Vinyl chloride
  • Vinyl halide
  • Chloroalkene
  • Haloalkene
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
logP5.84ALOGPS
logP5.19ChemAxon
logS-6.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area27.69 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity89.37 m³·mol⁻¹ChemAxon
Polarizability33.62 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+173.58430932474
DeepCCS[M-H]-171.22630932474
DeepCCS[M-2H]-204.11230932474
DeepCCS[M+Na]+179.67730932474
AllCCS[M+H]+171.832859911
AllCCS[M+H-H2O]+169.132859911
AllCCS[M+NH4]+174.232859911
AllCCS[M+Na]+174.932859911
AllCCS[M-H]-163.432859911
AllCCS[M+Na-2H]-163.332859911
AllCCS[M+HCOO]-163.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AxiomCCOP(=S)(OCC)OC(=CCl)C1=C(Cl)C=CC(Cl)=C13070.1Standard polar33892256
AxiomCCOP(=S)(OCC)OC(=CCl)C1=C(Cl)C=CC(Cl)=C12169.9Standard non polar33892256
AxiomCCOP(=S)(OCC)OC(=CCl)C1=C(Cl)C=CC(Cl)=C12172.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Axiom GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kf-1409000000-0d5bc7ae0fe1196325d12021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Axiom GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Axiom 10V, Positive-QTOFsplash10-00di-0009000000-29cecb67d864d6fc1dd92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Axiom 20V, Positive-QTOFsplash10-00dm-0529000000-b443a2103f876ddd57fa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Axiom 40V, Positive-QTOFsplash10-0udi-0391000000-d4bdce23d4403a2917cd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Axiom 10V, Negative-QTOFsplash10-00di-0009000000-2b9fb00e6fa6cc77992e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Axiom 20V, Negative-QTOFsplash10-000i-1915000000-add81afce76558a86f8e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Axiom 40V, Negative-QTOFsplash10-00di-1900000000-9a575443867fbbaf3d5f2021-10-12Wishart 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 ID34451720
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAxiom
METLIN IDNot Available
PubChem Compound15649
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 ]