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Showing metabocard for 2,4-Dichlorophenoxyacetic acid (HMDB0041797)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-13 11:39:50 UTC
Update Date2021-10-13 08:36:51 UTC
HMDB IDHMDB0041797
Secondary Accession Numbers
  • HMDB41797
Metabolite Identification
Common Name2,4-Dichlorophenoxyacetic acid
Description2,4-D is a member of the phenoxy family of herbicides, which include:; 2,4-D is a synthetic auxin, which is a class of plant hormones. It is absorbed through the leaves and is translocated to the meristems of the plant. Uncontrolled, unsustainable growth ensues, causing stem curl-over, leaf withering, and eventual plant death. 2,4-D is typically applied as an amine salt, but more potent ester versions exist as well. 2,4-Dichlorophenoxyacetic acid (usually referred to by its abbreviation, 2,4-D) is a common systemic pesticide/herbicide used in the control of broadleaf weeds. It is one of the most widely used herbicide in the world, and the third most commonly used in North America. 2,4-D is a synthetic auxin (plant hormone), and as such it is often used in laboratories for plant research and as a supplement in plant cell culture media such as MS medium. It was a major ingredient in Agent Orange alongside its chemically similar relative, 2,4,5-T (2,4,5-trichlorophenoxyacetic acid).
Structure
Data?1563863704
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041797 (2,4-Dichlorophenoxyacetic acid)


  Mrv1652304062013042D          

 13 13  0  0  0  0            999 V2000
    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 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    2.4750    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    0.8250    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
    0.0000    3.3000    0.0000 C   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
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
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3D MOL for HMDB0041797 (2,4-Dichlorophenoxyacetic acid)

HMDB0041797
     RDKit          3D
2,4-Dichlorophenoxyacetic acid
 19 19  0  0  0  0  0  0  0  0999 V2000
    1.7661    1.6826   -0.5338 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4654    0.9762    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326    1.5788    0.8597 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709   -0.4560    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627   -0.9403   -0.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2438   -0.5894   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877    0.3965    0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0438    0.7206    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9386    0.0606   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437    0.4798    0.0069 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132   -0.9226   -0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697   -1.2334   -0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988   -2.5142   -2.0626 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4959    1.4786    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583   -0.6798    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -1.0582    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480    0.9571    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969    1.4959    1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2514   -1.4329   -1.5346 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12  6  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  7 17  1  0
  8 18  1  0
 11 19  1  0
M  END
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3D SDF for HMDB0041797 (2,4-Dichlorophenoxyacetic acid)


  Mrv1652304062013042D          

 13 13  0  0  0  0            999 V2000
    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 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    2.4750    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    0.8250    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
    0.0000    3.3000    0.0000 C   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
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041797

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)COC1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)

> <INCHI_KEY>
OVSKIKFHRZPJSS-UHFFFAOYSA-N

> <FORMULA>
C8H6Cl2O3

> <MOLECULAR_WEIGHT>
221.037

> <EXACT_MASS>
219.969399472

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
19.278179285332342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2,4-dichlorophenoxy)acetic acid

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.5016472113333332

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.810420026032979

> <JCHEM_PKA_STRONGEST_BASIC>
-4.943780211535926

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
48.2154

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rhodia

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0041797 (2,4-Dichlorophenoxyacetic acid)

HMDB0041797
     RDKit          3D
2,4-Dichlorophenoxyacetic acid
 19 19  0  0  0  0  0  0  0  0999 V2000
    1.7661    1.6826   -0.5338 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4654    0.9762    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326    1.5788    0.8597 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709   -0.4560    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627   -0.9403   -0.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2438   -0.5894   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877    0.3965    0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0438    0.7206    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9386    0.0606   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437    0.4798    0.0069 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132   -0.9226   -0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697   -1.2334   -0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988   -2.5142   -2.0626 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4959    1.4786    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583   -0.6798    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -1.0582    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480    0.9571    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969    1.4959    1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2514   -1.4329   -1.5346 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12  6  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  7 17  1  0
  8 18  1  0
 11 19  1  0
M  END
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PDB for HMDB0041797 (2,4-Dichlorophenoxyacetic acid)

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   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   6.160   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM   10 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM   11  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    7                                                       
CONECT    3    5    6                                                       
CONECT    4    8   13                                                       
CONECT    5    1    3    9                                                  
CONECT    6    3    7   10                                                  
CONECT    7    2    6   13                                                  
CONECT    8    4   11   12                                                  
CONECT    9    5                                                            
CONECT   10    6                                                            
CONECT   11    8                                                            
CONECT   12    8                                                            
CONECT   13    4    7                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0041797 (2,4-Dichlorophenoxyacetic acid)

COMPND    HMDB0041797
HETATM    1  O1  UNL     1       1.766   1.683  -0.534  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.465   0.976   0.224  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.533   1.579   0.860  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.171  -0.456   0.440  1.00  0.00           C  
HETATM    5  O3  UNL     1       1.063  -0.940  -0.228  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.244  -0.589  -0.150  1.00  0.00           C  
HETATM    7  C4  UNL     1      -0.688   0.397   0.698  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.044   0.721   0.741  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.939   0.061  -0.059  1.00  0.00           C  
HETATM   10 CL1  UNL     1      -4.644   0.480   0.007  1.00  0.00          CL  
HETATM   11  C7  UNL     1      -2.513  -0.923  -0.907  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.170  -1.233  -0.941  1.00  0.00           C  
HETATM   13 CL2  UNL     1      -0.699  -2.514  -2.063  1.00  0.00          CL  
HETATM   14  H1  UNL     1       4.496   1.479   0.552  1.00  0.00           H  
HETATM   15  H2  UNL     1       2.058  -0.680   1.543  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.084  -1.058   0.154  1.00  0.00           H  
HETATM   17  H4  UNL     1      -0.048   0.957   1.360  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.397   1.496   1.407  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.251  -1.433  -1.535  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   14
CONECT    4    5   15   16
CONECT    5    6
CONECT    6    7    7   12
CONECT    7    8   17
CONECT    8    9    9   18
CONECT    9   10   11
CONECT   11   12   12   19
CONECT   12   13
END
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SMILES for HMDB0041797 (2,4-Dichlorophenoxyacetic acid)

OC(=O)COC1=C(Cl)C=C(Cl)C=C1
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INCHI for HMDB0041797 (2,4-Dichlorophenoxyacetic acid)

InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2,4-Dichlorphenoxy)essigsaeureChEBI
2,4-D acidChEBI
2,4-DichlorophenoxyacetateChEBI
2,4-DichlorphenoxyessigsaeureChEBI
Acide 2,4-dichloro phenoxyacetiqueChEBI
HedonalChEBI
TrinoxolChEBI
2,4-DKegg
(2, 4-Dichlorophenoxy)acetic acidHMDB
(2,4-Dichloor-fenoxy)-azijnzuurHMDB
(2,4-Dichlor-phenoxy)-essigsaeureHMDB
(2,4-Dichlorophenoxy)-acetic acidHMDB
(2,4-Dichlorophenoxy)acetic acidHMDB
(2,4-Dichlorophenoxy)acetic acid (acd/name 4.0)HMDB
(2,4-Dichlorophenyloxy)acetic acidHMDB
(2,4-Dichlorphenoxy)acetic acidHMDB
(2,4-Dichlorphenoxy)essigsaureHMDB
(Dichlorophenoxy)acetic acidHMDB
2,4-D MecopropHMDB
2,4-Dichlorophenoxyethanoic acidHMDB
2,4-DichlorphenoxyessigsaureHMDB
2,4-Dwuchlorofenoksyoctowy kwasHMDB
Acido(2,4-dicloro-fenossi)-aceticoHMDB
Acme amine 4HMDB
Acme butyl ester 4HMDB
Acme LV 4HMDB
AgrotectHMDB
AmidoxHMDB
Aminopielik 50SlHMDB
AmoxoneHMDB
Aqua-kleenHMDB
Atlas DHMDB
b-SelektononHMDB
Barrage HFHMDB
Brush-rhapHMDB
Chipco turf herbicide DHMDB
Chipco turf herbicide quot dquotHMDB
ChloroxoneHMDB
Crop riderHMDB
CrotilinHMDB
DacamineHMDB
Debroussaillant 600HMDB
DecamineHMDB
Ded-weedHMDB
Ded-weed LV-69HMDB
DesormoneHMDB
DezormonHMDB
DiclordonHMDB
DicopurHMDB
DicotoxHMDB
DinoxolHMDB
DMA-4HMDB
DormoneHMDB
Emulsamine BKHMDB
Emulsamine e-3HMDB
Envert 171HMDB
Envert DTHMDB
EsteronHMDB
Esteron 44 weed killerHMDB
Esteron 76 beHMDB
Esteron 99HMDB
Esteron 99 concentrateHMDB
Esteron brush killerHMDB
EsteroneHMDB
Esterone fourHMDB
EstoneHMDB
FarmcoHMDB
FernestaHMDB
FernimineHMDB
FernoxoneHMDB
FerxoneHMDB
Foredex 75HMDB
Formula 40HMDB
Hedonal (the herbicide)HMDB
Hedonal, herbicideHMDB
HerbidalHMDB
HuraganHMDB
IpanerHMDB
KrotilineHMDB
Kwas 2,4-dwuchlorofenoksyoctowyHMDB
Kwasu 2,4-dwuchlorofenoksyoctowegoHMDB
Kyselina 2,4-dichlorfenoxyoctovaHMDB
Lawn-keepHMDB
MacrondrayHMDB
MiracleHMDB
MonosanHMDB
Mota maskrosHMDB
MoxoneHMDB
NetagroneHMDB
Netagrone 600HMDB
PennamineHMDB
Pennamine DHMDB
PhenoxHMDB
PielikHMDB
PlanotoxHMDB
PlantgardHMDB
RCRA waste number u240HMDB
RhodiaHMDB
SalvoHMDB
SpontoxHMDB
Spritz-hormin/2,4-DHMDB
Spritz-hormit/2,4-DHMDB
Super D weedoneHMDB
Superormone concentreHMDB
Tiller SHMDB
TransamineHMDB
TributonHMDB
UnisoHMDB
VergemasterHMDB
VertonHMDB
Verton 2-DHMDB
Verton 2DHMDB
Verton DHMDB
Vertron 2DHMDB
Vidon 638HMDB
Visko-rhapHMDB
Visko-rhap low drift herbicidesHMDB
Visko-rhap low volatile 4lHMDB
Weed toxHMDB
Weed-ag-barHMDB
Weed-b-gonHMDB
Weed-rhapHMDB
WeedarHMDB
Weedar-64HMDB
WeedatulHMDB
Weedez wonder barHMDB
WeedoneHMDB
Weedone LV4HMDB
WeedtrolHMDB
2,4-Dichlorophenoxyacetic acid, potassium saltHMDB
2,4-Dichlorophenoxyacetic acid, ammonium saltHMDB
2,4-Dichlorophenoxyacetic acid, lithium saltHMDB
2,4-Dichlorophenoxyacetic acid, sodium saltHMDB
2,4 Dichlorophenoxyacetic acidHMDB
2,4-Dichlorophenoxyacetic acidChEBI
Chemical FormulaC8H6Cl2O3
Average Molecular Weight221.037
Monoisotopic Molecular Weight219.969399472
IUPAC Name2-(2,4-dichlorophenoxy)acetic acid
Traditional Namerhodia
CAS Registry Number94-75-7
SMILES
OC(=O)COC1=C(Cl)C=C(Cl)C=C1
InChI Identifier
InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)
InChI KeyOVSKIKFHRZPJSS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chlorophenoxyacetates. Chlorophenoxyacetates are compounds containing a phenoxyacetate that carries one or more chlorine atoms on the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenoxyacetic acid derivatives
Direct ParentChlorophenoxyacetates
Alternative Parents
Substituents
  • Chlorophenoxyacetate
  • Phenoxy compound
  • 1,3-dichlorobenzene
  • Phenol ether
  • Alkyl aryl ether
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organochloride
  • Organohalogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point140.5 °CNot Available
Boiling Point345.60 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0.68 mg/mL at 25 °CNot Available
LogP2.81Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.55 g/LALOGPS
logP2.82ALOGPS
logP2.5ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)2.81ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.22 m³·mol⁻¹ChemAxon
Polarizability19.28 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]+141.37330932474
DeepCCS[M-H]-138.54630932474
DeepCCS[M-2H]-174.68130932474
DeepCCS[M+Na]+150.07630932474
AllCCS[M+H]+142.332859911
AllCCS[M+H-H2O]+138.432859911
AllCCS[M+NH4]+146.032859911
AllCCS[M+Na]+147.032859911
AllCCS[M-H]-138.532859911
AllCCS[M+Na-2H]-139.332859911
AllCCS[M+HCOO]-140.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-Dichlorophenoxyacetic acidOC(=O)COC1=C(Cl)C=C(Cl)C=C13109.6Standard polar33892256
2,4-Dichlorophenoxyacetic acidOC(=O)COC1=C(Cl)C=C(Cl)C=C11671.8Standard non polar33892256
2,4-Dichlorophenoxyacetic acidOC(=O)COC1=C(Cl)C=C(Cl)C=C11729.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,4-Dichlorophenoxyacetic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)COC1=CC=C(Cl)C=C1Cl1754.3Semi standard non polar33892256
2,4-Dichlorophenoxyacetic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)COC1=CC=C(Cl)C=C1Cl1976.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dichlorophenoxyacetic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-008c-5930000000-9e18343a9f7af8f4a0e72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dichlorophenoxyacetic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9220000000-a032ac9bac05d35c02632017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dichlorophenoxyacetic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-03di-2920000000-124d727a3888770108bf2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dichlorophenoxyacetic acid LC-ESI-ITFT , negative-QTOFsplash10-03di-0900000000-c5992eb4929bea0caa6f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dichlorophenoxyacetic acid LC-ESI-ITFT , negative-QTOFsplash10-03di-0920000000-3876fd4c2b58b792ae172017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dichlorophenoxyacetic acid LC-ESI-ITFT , negative-QTOFsplash10-03di-0900000000-f62223c14a643777c1062017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dichlorophenoxyacetic acid LC-ESI-ITFT , negative-QTOFsplash10-03di-0900000000-d29595def934a65b45422017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dichlorophenoxyacetic acid LC-ESI-ITFT , negative-QTOFsplash10-03di-0900000000-d18ea65f7c9d27efe5a02017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dichlorophenoxyacetic acid LC-ESI-ITFT , negative-QTOFsplash10-03di-0900000000-12b2f23aca41aae72df52017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dichlorophenoxyacetic acid LC-ESI-ITFT , negative-QTOFsplash10-03k9-1900000000-a0b74f1e7d9731547b092017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dichlorophenoxyacetic acid LC-ESI-ITFT , negative-QTOFsplash10-03di-0910000000-43f63558efefe96b63ae2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dichlorophenoxyacetic acid LC-ESI-ITFT , negative-QTOFsplash10-03di-0900000000-be8426feb3ff30050b902017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dichlorophenoxyacetic acid LC-ESI-ITFT , negative-QTOFsplash10-03di-0900000000-8d1371b31d25aec0cee02017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dichlorophenoxyacetic acid LC-ESI-ITFT , negative-QTOFsplash10-03di-0900000000-1256ac189274e190c88c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dichlorophenoxyacetic acid LC-ESI-ITFT , negative-QTOFsplash10-03di-0900000000-47d5448d947385bed9c72017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dichlorophenoxyacetic acid LC-ESI-ITFT , negative-QTOFsplash10-03k9-1900000000-4ec7a7637e246c888d262017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dichlorophenoxyacetic acid LC-ESI-ITFT , negative-QTOFsplash10-03di-0900000000-c301b58f9c0c131183b22017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dichlorophenoxyacetic acid LC-ESI-QFT , negative-QTOFsplash10-03di-0900000000-6e3b873d7e2075a6278c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dichlorophenoxyacetic acid 90V, Negative-QTOFsplash10-03k9-1900000000-4ec7a7637e246c888d262021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dichlorophenoxyacetic acid 30V, Negative-QTOFsplash10-03di-0900000000-918b0eab0ce642175a9f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dichlorophenoxyacetic acid 15V, Negative-QTOFsplash10-03di-0910000000-929b2d2c324a765328bd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,4-Dichlorophenoxyacetic acid 75V, Negative-QTOFsplash10-03di-0900000000-47d5448d947385bed9c72021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dichlorophenoxyacetic acid 10V, Positive-QTOFsplash10-00di-0090000000-65c3456a76900ddcdf952016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dichlorophenoxyacetic acid 20V, Positive-QTOFsplash10-0fk9-0090000000-a8795ac49517985dafc32016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dichlorophenoxyacetic acid 40V, Positive-QTOFsplash10-0002-3930000000-16586343387743da8ed42016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dichlorophenoxyacetic acid 10V, Negative-QTOFsplash10-014i-0190000000-fb5ffe9f68edbfbd545d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dichlorophenoxyacetic acid 20V, Negative-QTOFsplash10-014i-0390000000-c164f3f3990c2d027cdf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dichlorophenoxyacetic acid 40V, Negative-QTOFsplash10-0fkc-3930000000-173e8bfc603e92ae9c832016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified0.000116 (0.0000962-0.000140) umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal
    • National Health a...
 details
UrineDetected and Quantified0.000165 (0.000127-0.000215) umol/mmol creatinineChildren (1-13 years old)Not SpecifiedNormal
    • National Health a...
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111663
KNApSAcK IDNot Available
Chemspider ID1441
KEGG Compound IDC03664
BioCyc IDCPD-9009
BiGG IDNot Available
Wikipedia Link2,4-Dichlorophenoxyacetic_acid
METLIN IDNot Available
PubChem Compound1486
PDB IDCFA
ChEBI ID28854
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00029790
Good Scents IDrw1163761
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot Available