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Showing metabocard for 3,5-Dichloro-2-hydroxybenzenesulfonic acid (HMDB0246049)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:05:24 UTC
Update Date2021-09-26 22:54:53 UTC
HMDB IDHMDB0246049
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,5-Dichloro-2-hydroxybenzenesulfonic acid
Description3,5-Dichloro-2-hydroxybenzenesulfonic acid, also known as 2-hydroxy-3,5-dichlorobenzenesulfonate or HDCBS, belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring. Based on a literature review a small amount of articles have been published on 3,5-Dichloro-2-hydroxybenzenesulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,5-dichloro-2-hydroxybenzenesulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,5-Dichloro-2-hydroxybenzenesulfonic acid 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 HMDB0246049 (3,5-Dichloro-2-hydroxybenzenesulfonic acid)


  Mrv1652309112101052D          

 13 13  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
    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    1.2375    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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 S   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
   -1.1270    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 O   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  2 13  1  0  0  0  0
M  END
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3D MOL for HMDB0246049 (3,5-Dichloro-2-hydroxybenzenesulfonic acid)

HMDB0246049
     RDKit          3D
3,5-Dichloro-2-hydroxybenzenesulfonic acid
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.4594   -1.5741   -1.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371   -0.2469   -0.5691 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.4656    0.8339   -1.5145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    0.0132    0.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294   -0.1988   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4206   -1.3310   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763   -1.2761   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8249   -2.6432   -0.6050 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475   -0.1268    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804    0.9977    0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346    2.4624    1.1858 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266    0.9401    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083    2.0198    0.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7388   -0.4899    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143   -2.2306   -0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057   -0.0445    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    2.8949    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12  5  1  0
  4 14  1  0
  6 15  1  0
  9 16  1  0
 13 17  1  0
M  END
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3D SDF for HMDB0246049 (3,5-Dichloro-2-hydroxybenzenesulfonic acid)


  Mrv1652309112101052D          

 13 13  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
    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    1.2375    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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 S   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
   -1.1270    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 O   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  2 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246049

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(Cl)C=C(Cl)C=C1S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H4Cl2O4S/c7-3-1-4(8)6(9)5(2-3)13(10,11)12/h1-2,9H,(H,10,11,12)

> <INCHI_KEY>
LWKJNIMGNUTZOO-UHFFFAOYSA-N

> <FORMULA>
C6H4Cl2O4S

> <MOLECULAR_WEIGHT>
243.05

> <EXACT_MASS>
241.9207352

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
19.50760555573363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dichloro-2-hydroxybenzene-1-sulfonic acid

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
2.7086765636666668

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.671895064400001

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.411710701223745

> <JCHEM_PKA_STRONGEST_BASIC>
-7.555539045485609

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
48.271

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dichloro-2-hydroxybenzenesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0246049 (3,5-Dichloro-2-hydroxybenzenesulfonic acid)

HMDB0246049
     RDKit          3D
3,5-Dichloro-2-hydroxybenzenesulfonic acid
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.4594   -1.5741   -1.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371   -0.2469   -0.5691 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.4656    0.8339   -1.5145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    0.0132    0.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294   -0.1988   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4206   -1.3310   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763   -1.2761   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8249   -2.6432   -0.6050 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475   -0.1268    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804    0.9977    0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346    2.4624    1.1858 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266    0.9401    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083    2.0198    0.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7388   -0.4899    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143   -2.2306   -0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057   -0.0445    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    2.8949    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12  5  1  0
  4 14  1  0
  6 15  1  0
  9 16  1  0
 13 17  1  0
M  END
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PDB for HMDB0246049 (3,5-Dichloro-2-hydroxybenzenesulfonic acid)

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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -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   2.310   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM    8  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0      -1.334  -0.770   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0      -2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.104   0.564   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.564  -2.104   0.000  0.00  0.00           O+0
HETATM   13 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    4   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    2                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0246049 (3,5-Dichloro-2-hydroxybenzenesulfonic acid)

COMPND    HMDB0246049
HETATM    1  O1  UNL     1       2.459  -1.574  -1.108  1.00  0.00           O  
HETATM    2  S1  UNL     1       2.037  -0.247  -0.569  1.00  0.00           S  
HETATM    3  O2  UNL     1       2.466   0.834  -1.515  1.00  0.00           O  
HETATM    4  O3  UNL     1       2.889   0.013   0.877  1.00  0.00           O  
HETATM    5  C1  UNL     1       0.329  -0.199  -0.252  1.00  0.00           C  
HETATM    6  C2  UNL     1      -0.421  -1.331  -0.540  1.00  0.00           C  
HETATM    7  C3  UNL     1      -1.776  -1.276  -0.282  1.00  0.00           C  
HETATM    8 CL1  UNL     1      -2.825  -2.643  -0.605  1.00  0.00          CL  
HETATM    9  C4  UNL     1      -2.347  -0.127   0.245  1.00  0.00           C  
HETATM   10  C5  UNL     1      -1.580   0.998   0.528  1.00  0.00           C  
HETATM   11 CL2  UNL     1      -2.235   2.462   1.186  1.00  0.00          CL  
HETATM   12  C6  UNL     1      -0.227   0.940   0.269  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.608   2.020   0.523  1.00  0.00           O  
HETATM   14  H1  UNL     1       3.739  -0.490   0.826  1.00  0.00           H  
HETATM   15  H2  UNL     1       0.014  -2.231  -0.950  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.406  -0.044   0.461  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.275   2.895   0.906  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   14
CONECT    5    6    6   12
CONECT    6    7   15
CONECT    7    8    9    9
CONECT    9   10   16
CONECT   10   11   12   12
CONECT   12   13
CONECT   13   17
END
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SMILES for HMDB0246049 (3,5-Dichloro-2-hydroxybenzenesulfonic acid)

OC1=C(Cl)C=C(Cl)C=C1S(O)(=O)=O
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INCHI for HMDB0246049 (3,5-Dichloro-2-hydroxybenzenesulfonic acid)

InChI=1S/C6H4Cl2O4S/c7-3-1-4(8)6(9)5(2-3)13(10,11)12/h1-2,9H,(H,10,11,12)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,5-Dichloro-2-hydroxybenzenesulfonateGenerator
3,5-Dichloro-2-hydroxybenzenesulphonateGenerator
3,5-Dichloro-2-hydroxybenzenesulphonic acidGenerator
2-Hydroxy-3,5-dichlorobenzenesulfonateHMDB
3,5-Dichloro-2-hydroxybenzenesulfonic acid, monosodium saltHMDB
HDCBSHMDB
Sodium 2-hydroxy-3,5-dichlorobenzenesulfonateHMDB
Chemical FormulaC6H4Cl2O4S
Average Molecular Weight243.05
Monoisotopic Molecular Weight241.9207352
IUPAC Name3,5-dichloro-2-hydroxybenzene-1-sulfonic acid
Traditional Name3,5-dichloro-2-hydroxybenzenesulfonic acid
CAS Registry NumberNot Available
SMILES
OC1=C(Cl)C=C(Cl)C=C1S(O)(=O)=O
InChI Identifier
InChI=1S/C6H4Cl2O4S/c7-3-1-4(8)6(9)5(2-3)13(10,11)12/h1-2,9H,(H,10,11,12)
InChI KeyLWKJNIMGNUTZOO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonic acids and derivatives
Direct ParentBenzenesulfonic acids and derivatives
Alternative Parents
Substituents
  • Benzenesulfonate
  • Benzenesulfonyl group
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • 1,3-dichlorobenzene
  • 4-halophenol
  • 4-chlorophenol
  • 2-halophenol
  • 2-chlorophenol
  • Chlorobenzene
  • Halobenzene
  • Phenol
  • Aryl chloride
  • Aryl halide
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organohalogen compound
  • Organochloride
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP0.36ALOGPS
logP2.71ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)-3.4ChemAxon
pKa (Strongest Basic)-7.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.27 m³·mol⁻¹ChemAxon
Polarizability19.51 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]+137.70830932474
DeepCCS[M-H]-133.88130932474
DeepCCS[M-2H]-171.41830932474
DeepCCS[M+Na]+146.95730932474
AllCCS[M+H]+146.232859911
AllCCS[M+H-H2O]+142.332859911
AllCCS[M+NH4]+149.832859911
AllCCS[M+Na]+150.832859911
AllCCS[M-H]-133.832859911
AllCCS[M+Na-2H]-134.632859911
AllCCS[M+HCOO]-135.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202211.1305 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.32 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1229.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid380.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid111.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid249.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid109.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid425.4 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 Acid354.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)370.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid838.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid313.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1021.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid266.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid269.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate540.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA222.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water213.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,5-Dichloro-2-hydroxybenzenesulfonic acidOC1=C(Cl)C=C(Cl)C=C1S(O)(=O)=O2761.8Standard polar33892256
3,5-Dichloro-2-hydroxybenzenesulfonic acidOC1=C(Cl)C=C(Cl)C=C1S(O)(=O)=O1268.4Standard non polar33892256
3,5-Dichloro-2-hydroxybenzenesulfonic acidOC1=C(Cl)C=C(Cl)C=C1S(O)(=O)=O1900.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3,5-Dichloro-2-hydroxybenzenesulfonic acid,2TMS,isomer #1C[Si](C)(C)OC1=C(Cl)C=C(Cl)C=C1S(=O)(=O)O[Si](C)(C)C1944.8Semi standard non polar33892256
3,5-Dichloro-2-hydroxybenzenesulfonic acid,2TMS,isomer #1C[Si](C)(C)OC1=C(Cl)C=C(Cl)C=C1S(=O)(=O)O[Si](C)(C)C2119.7Standard non polar33892256
3,5-Dichloro-2-hydroxybenzenesulfonic acid,2TMS,isomer #1C[Si](C)(C)OC1=C(Cl)C=C(Cl)C=C1S(=O)(=O)O[Si](C)(C)C2325.4Standard polar33892256
3,5-Dichloro-2-hydroxybenzenesulfonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C(Cl)C=C(Cl)C=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C2460.2Semi standard non polar33892256
3,5-Dichloro-2-hydroxybenzenesulfonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C(Cl)C=C(Cl)C=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C2678.8Standard non polar33892256
3,5-Dichloro-2-hydroxybenzenesulfonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C(Cl)C=C(Cl)C=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C2511.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Dichloro-2-hydroxybenzenesulfonic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-06r6-2390000000-1bf0287bdc4efc5c3e992021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Dichloro-2-hydroxybenzenesulfonic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Dichloro-2-hydroxybenzenesulfonic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Dichloro-2-hydroxybenzenesulfonic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Dichloro-2-hydroxybenzenesulfonic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Dichloro-2-hydroxybenzenesulfonic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dichloro-2-hydroxybenzenesulfonic acid 10V, Positive-QTOFsplash10-0006-0090000000-110781e1a467ab9b12102021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dichloro-2-hydroxybenzenesulfonic acid 20V, Positive-QTOFsplash10-0006-0090000000-688030567a90cd68210d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dichloro-2-hydroxybenzenesulfonic acid 40V, Positive-QTOFsplash10-05fu-3920000000-748ff47dfa42913415082021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dichloro-2-hydroxybenzenesulfonic acid 10V, Negative-QTOFsplash10-0006-0090000000-dce7b12ac4f33e94dd162021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dichloro-2-hydroxybenzenesulfonic acid 20V, Negative-QTOFsplash10-0006-0090000000-dce7b12ac4f33e94dd162021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dichloro-2-hydroxybenzenesulfonic acid 40V, Negative-QTOFsplash10-0w30-3900000000-24ab2aebaedc149426542021-10-12Wishart 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 ID134693
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound152819
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 ]