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Showing metabocard for Chlorthal (HMDB0029628)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:36 UTC
Update Date2022-03-07 02:52:14 UTC
HMDB IDHMDB0029628
Secondary Accession Numbers
  • HMDB29628
Metabolite Identification
Common NameChlorthal
DescriptionChlorthal belongs to the class of organic compounds known as p-phthalic acid and derivatives. P-phthalic acid and derivatives are compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 4. Based on a literature review a small amount of articles have been published on Chlorthal.
Structure
Data?1582753444
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029628 (Chlorthal)


  Mrv0541 05061304502D          

 16 16  0  0  0  0            999 V2000
    1.4289    0.8250    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
    0.7145    1.2375    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
    0.0000    0.8250    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
    2.1434    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
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 16  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029628 (Chlorthal)

HMDB0029628
     RDKit          3D
Chlorthal
 18 18  0  0  0  0  0  0  0  0999 V2000
    3.4521    1.2767   -0.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8127    0.2199    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090   -0.9606    0.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3658    0.1985    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749   -0.9615    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -2.4623    0.4509 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7031   -0.9789    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720   -2.5289    0.6198 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505    0.1962    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9021    0.1515    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    1.2045    0.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785   -1.0340    0.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525    1.3632    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156    2.8695   -0.1499 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6207    1.3778   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403    2.8413   -0.3098 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2822   -1.0820    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8032   -1.6908   -0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15  4  1  0
  3 17  1  0
 12 18  1  0
M  END
Download

3D SDF for HMDB0029628 (Chlorthal)


  Mrv0541 05061304502D          

 16 16  0  0  0  0            999 V2000
    1.4289    0.8250    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
    0.7145    1.2375    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
    0.0000    0.8250    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
    2.1434    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
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 16  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029628

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=C(Cl)C(Cl)=C(C(O)=O)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8H2Cl4O4/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h(H,13,14)(H,15,16)

> <INCHI_KEY>
KZCBXHSWMMIEQU-UHFFFAOYSA-N

> <FORMULA>
C8H2Cl4O4

> <MOLECULAR_WEIGHT>
303.911

> <EXACT_MASS>
301.87071938

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.60939584299014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrachlorobenzene-1,4-dicarboxylic acid

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
3.7045903373333333

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.3277299296506846

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.045024290144955

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
59.78960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrachlorobenzene-1,4-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029628 (Chlorthal)

HMDB0029628
     RDKit          3D
Chlorthal
 18 18  0  0  0  0  0  0  0  0999 V2000
    3.4521    1.2767   -0.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8127    0.2199    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090   -0.9606    0.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3658    0.1985    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749   -0.9615    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -2.4623    0.4509 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7031   -0.9789    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720   -2.5289    0.6198 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505    0.1962    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9021    0.1515    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    1.2045    0.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785   -1.0340    0.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525    1.3632    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156    2.8695   -0.1499 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6207    1.3778   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403    2.8413   -0.3098 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2822   -1.0820    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8032   -1.6908   -0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15  4  1  0
  3 17  1  0
 12 18  1  0
M  END
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PDB for HMDB0029628 (Chlorthal)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   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   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   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       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM   10 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM   11 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM   12 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM   13  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    3    4    7                                                  
CONECT    2    5    6    8                                                  
CONECT    3    1    5    9                                                  
CONECT    4    1    6   10                                                  
CONECT    5    2    3   11                                                  
CONECT    6    2    4   12                                                  
CONECT    7    1   13   14                                                  
CONECT    8    2   15   16                                                  
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    7                                                            
CONECT   14    7                                                            
CONECT   15    8                                                            
CONECT   16    8                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END
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3D PDB for HMDB0029628 (Chlorthal)

COMPND    HMDB0029628
HETATM    1  O1  UNL     1       3.452   1.277  -0.184  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.813   0.220   0.001  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.509  -0.961   0.135  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.366   0.199   0.080  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.675  -0.962   0.283  1.00  0.00           C  
HETATM    6 CL1  UNL     1       1.592  -2.462   0.451  1.00  0.00          CL  
HETATM    7  C4  UNL     1      -0.703  -0.979   0.357  1.00  0.00           C  
HETATM    8 CL2  UNL     1      -1.472  -2.529   0.620  1.00  0.00          CL  
HETATM    9  C5  UNL     1      -1.450   0.196   0.226  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.902   0.152   0.308  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.573   1.204   0.192  1.00  0.00           O  
HETATM   12  O4  UNL     1      -3.578  -1.034   0.514  1.00  0.00           O  
HETATM   13  C7  UNL     1      -0.752   1.363   0.022  1.00  0.00           C  
HETATM   14 CL3  UNL     1      -1.616   2.869  -0.150  1.00  0.00          CL  
HETATM   15  C8  UNL     1       0.621   1.378  -0.051  1.00  0.00           C  
HETATM   16 CL4  UNL     1       1.540   2.841  -0.310  1.00  0.00          CL  
HETATM   17  H1  UNL     1       4.282  -1.082   0.798  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.803  -1.691  -0.222  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   17
CONECT    4    5    5   15
CONECT    5    6    7
CONECT    7    8    9    9
CONECT    9   10   13
CONECT   10   11   11   12
CONECT   12   18
CONECT   13   14   15   15
CONECT   15   16
END
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SMILES for HMDB0029628 (Chlorthal)

OC(=O)C1=C(Cl)C(Cl)=C(C(O)=O)C(Cl)=C1Cl
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INCHI for HMDB0029628 (Chlorthal)

InChI=1S/C8H2Cl4O4/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h(H,13,14)(H,15,16)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,3,5,6-Tetrachloro-1,4-benzenedicarboxylic acidHMDB
2,3,5,6-Tetrachloroterephthalic acidHMDB
Chlorthal, bsi, iso, wssaHMDB
Perchloroterephthalic acidHMDB
Terephthalic acid, tetrachloro- (8ci)HMDB
Tetrachloro-terephthalic acidHMDB
Tetrachloroterephthalic acidHMDB
Tetrachlorobenzene-1,4-dicarboxylateHMDB
Chemical FormulaC8H2Cl4O4
Average Molecular Weight303.911
Monoisotopic Molecular Weight301.87071938
IUPAC Nametetrachlorobenzene-1,4-dicarboxylic acid
Traditional Nametetrachlorobenzene-1,4-dicarboxylic acid
CAS Registry Number2136-79-0
SMILES
OC(=O)C1=C(Cl)C(Cl)=C(C(O)=O)C(Cl)=C1Cl
InChI Identifier
InChI=1S/C8H2Cl4O4/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h(H,13,14)(H,15,16)
InChI KeyKZCBXHSWMMIEQU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as p-phthalic acid and derivatives. P-phthalic acid and derivatives are compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 4.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentP-phthalic acid and derivatives
Alternative Parents
Substituents
  • Para_phthalic_acid
  • Halobenzoic acid
  • 3-halobenzoic acid
  • 2-halobenzoic acid
  • Halobenzoic acid or derivatives
  • 3-halobenzoic acid or derivatives
  • 2-halobenzoic acid or derivatives
  • Benzoic acid
  • 1-carboxy-2-haloaromatic compound
  • Benzoyl
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Dicarboxylic acid or derivatives
  • Vinylogous halide
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point343 - 345 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.056 g/LALOGPS
logP3.22ALOGPS
logP3.7ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)1.05ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity59.79 m³·mol⁻¹ChemAxon
Polarizability23.61 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+154.03130932474
DeepCCS[M-H]-151.67330932474
DeepCCS[M-2H]-184.85930932474
DeepCCS[M+Na]+160.12430932474
AllCCS[M+H]+153.032859911
AllCCS[M+H-H2O]+149.532859911
AllCCS[M+NH4]+156.232859911
AllCCS[M+Na]+157.132859911
AllCCS[M-H]-139.732859911
AllCCS[M+Na-2H]-139.732859911
AllCCS[M+HCOO]-139.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.7.03 minutes32390414
Predicted by Siyang on May 30, 202218.2286 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.32 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid141.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2704.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid656.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid211.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid491.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid342.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid729.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid934.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1152.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1390.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid544.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1919.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid540.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid560.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate1160.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA478.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water447.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ChlorthalOC(=O)C1=C(Cl)C(Cl)=C(C(O)=O)C(Cl)=C1Cl3411.9Standard polar33892256
ChlorthalOC(=O)C1=C(Cl)C(Cl)=C(C(O)=O)C(Cl)=C1Cl1892.2Standard non polar33892256
ChlorthalOC(=O)C1=C(Cl)C(Cl)=C(C(O)=O)C(Cl)=C1Cl2270.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Chlorthal,1TMS,isomer #1C[Si](C)(C)OC(=O)C1=C(Cl)C(Cl)=C(C(=O)O)C(Cl)=C1Cl2209.7Semi standard non polar33892256
Chlorthal,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=C(Cl)C(Cl)=C(C(=O)O[Si](C)(C)C)C(Cl)=C1Cl2299.9Semi standard non polar33892256
Chlorthal,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=C(Cl)C(Cl)=C(C(=O)O)C(Cl)=C1Cl2546.7Semi standard non polar33892256
Chlorthal,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=C(Cl)C(Cl)=C(C(=O)O[Si](C)(C)C(C)(C)C)C(Cl)=C1Cl2863.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Chlorthal GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udr-1097000000-5345af07571f7e63fc582017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chlorthal GC-MS (2 TMS) - 70eV, Positivesplash10-05fr-9007100000-2b4637c075aa7bc5f76a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chlorthal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chlorthal 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 - Chlorthal 10V, Positive-QTOFsplash10-0udi-0009000000-b33ce34ffb348af3ce562016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorthal 20V, Positive-QTOFsplash10-0udi-0009000000-906aba8245350b7c9fb32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorthal 40V, Positive-QTOFsplash10-114i-2094000000-c1190df39e993d2763ee2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorthal 10V, Negative-QTOFsplash10-0zfr-0097000000-491711eea751ebe158d42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorthal 20V, Negative-QTOFsplash10-0udi-0019000000-311d2297b109cbe692ad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorthal 40V, Negative-QTOFsplash10-08fr-0091000000-bcf9828d89a1f24d43aa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorthal 10V, Negative-QTOFsplash10-0udi-0009000000-e87d3f42a1e3b788c1422021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorthal 20V, Negative-QTOFsplash10-0pb9-0096000000-fe74e194c542078c36972021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorthal 40V, Negative-QTOFsplash10-0bt9-0090000000-92fb92f887d6aaf01da22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorthal 10V, Positive-QTOFsplash10-0udi-0009000000-b04f1de4d1c23e52f0072021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorthal 20V, Positive-QTOFsplash10-0udi-0009000000-b04f1de4d1c23e52f0072021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorthal 40V, Positive-QTOFsplash10-0ue9-0089000000-1ab37aa892e15ddf766a2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000798
KNApSAcK IDNot Available
Chemspider ID15635
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16493
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. Ekundayo EO: Effect of common pesticides used in the Niger Delta basin of southern Nigeria on soil microbial populations. Environ Monit Assess. 2003 Nov;89(1):35-41. [PubMed:14609273 ]
  2. He MY, Zhang ZH, Lu LD, Yang XJ, Wang X: Hydrogen-bond-directed supramolecular arrays in 4,4'-bipyridinium tetrachloroterephthalate dihydrate and bis(1,10-phenanthrolinium) tetrachloroterephthalate tetrachloroterephthalic acid trihydrate. Acta Crystallogr C. 2009 Oct;65(Pt 10):o525-8. doi: 10.1107/S0108270109037500. Epub 2009 Sep 26. [PubMed:19805887 ]
  3. Fang YQ, Lu M, Lu CX: Influence of solvent on the structures of two one-dimensional cobalt(II) coordination polymers with tetrachloroterephthalate. Acta Crystallogr C. 2009 Feb;65(Pt 2):m86-90. doi: 10.1107/S0108270109000869. Epub 2009 Jan 14. [PubMed:19190378 ]
  4. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .