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Showing metabocard for 2,4-Dihydroxy-nitrophenol (HMDB0006200)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-22 16:19:02 UTC
Update Date2023-02-21 17:17:15 UTC
HMDB IDHMDB0006200
Secondary Accession Numbers
  • HMDB06200
Metabolite Identification
Common Name2,4-Dihydroxy-nitrophenol
Description2,4-Dihydroxy-nitrophenol belongs to the class of organic compounds known as nitrophenols. Nitrophenols are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms. 2,4-Dihydroxy-nitrophenol has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 2,4-dihydroxy-nitrophenol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,4-Dihydroxy-nitrophenol.
Structure
Data?1676999835
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006200 (2,4-Dihydroxy-nitrophenol)


  Mrv0541 02231220332D          

 11 11  0  0  0  0            999 V2000
   17.9019   -4.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9019   -5.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1874   -4.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1874   -6.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4729   -4.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4729   -5.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1874   -3.6170    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.9019   -3.2045    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.4729   -3.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6164   -4.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1874   -6.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
  3  7  1  0  0  0  0
 10  1  1  0  0  0  0
 11  4  1  0  0  0  0
M  CHG  2   7   1   8  -1
M  END
Download

3D MOL for HMDB0006200 (2,4-Dihydroxy-nitrophenol)

HMDB0006200
     RDKit          3D
2,4-Dihydroxy-nitrophenol
 16 16  0  0  0  0  0  0  0  0999 V2000
   -3.2823    0.0751   -0.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257   -0.6374    0.4291 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.7114   -1.6828    1.2683 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0257   -0.4006    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1272   -1.4455    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055   -1.2105   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0736   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156    0.3105   -0.5984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627    1.0975   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730    0.8794   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022    1.9231   -0.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172   -2.4418    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9140   -2.0480   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7249    0.5118    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    2.1204   -0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205    2.8750   -0.2146 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
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10  4  1  0
  5 12  1  0
  6 13  1  0
  8 14  1  0
  9 15  1  0
 11 16  1  0
M  CHG  2   2   1   3  -1
M  END
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3D SDF for HMDB0006200 (2,4-Dihydroxy-nitrophenol)


  Mrv0541 02231220332D          

 11 11  0  0  0  0            999 V2000
   17.9019   -4.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9019   -5.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1874   -4.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1874   -6.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4729   -4.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4729   -5.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1874   -3.6170    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.9019   -3.2045    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.4729   -3.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6164   -4.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1874   -6.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
  3  7  1  0  0  0  0
 10  1  1  0  0  0  0
 11  4  1  0  0  0  0
M  CHG  2   7   1   8  -1
M  END
> <DATABASE_ID>
HMDB0006200

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(O)=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H5NO4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H

> <INCHI_KEY>
CYEZXDVLBGFROE-UHFFFAOYSA-N

> <FORMULA>
C6H5NO4

> <MOLECULAR_WEIGHT>
155.1082

> <EXACT_MASS>
155.021857653

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.042623953945345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-nitrobenzene-1,3-diol

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
1.3060993619999999

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.897512854961279

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.33772610156439

> <JCHEM_PKA_STRONGEST_BASIC>
-6.4004129257875855

> <JCHEM_POLAR_SURFACE_AREA>
86.28

> <JCHEM_REFRACTIVITY>
37.3445

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4 dihydroxy nitrophenol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006200 (2,4-Dihydroxy-nitrophenol)

HMDB0006200
     RDKit          3D
2,4-Dihydroxy-nitrophenol
 16 16  0  0  0  0  0  0  0  0999 V2000
   -3.2823    0.0751   -0.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257   -0.6374    0.4291 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.7114   -1.6828    1.2683 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0257   -0.4006    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1272   -1.4455    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055   -1.2105   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0736   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156    0.3105   -0.5984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627    1.0975   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730    0.8794   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022    1.9231   -0.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172   -2.4418    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9140   -2.0480   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7249    0.5118    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    2.1204   -0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205    2.8750   -0.2146 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
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10  4  1  0
  5 12  1  0
  6 13  1  0
  8 14  1  0
  9 15  1  0
 11 16  1  0
M  CHG  2   2   1   3  -1
M  END
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PDB for HMDB0006200 (2,4-Dihydroxy-nitrophenol)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      33.417  -9.062   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.417 -10.602   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.083  -8.292   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.083 -11.372   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.749  -9.062   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.749 -10.602   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      32.083  -6.752   0.000  0.00  0.00           N+1
HETATM    8  O   UNK     0      33.417  -5.982   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0      30.749  -5.982   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      34.751  -8.292   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      32.083 -12.912   0.000  0.00  0.00           O+0
CONECT    1    2    3   10                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    7                                                  
CONECT    4    2    6   11                                                  
CONECT    5    3    6                                                       
CONECT    6    4    5                                                       
CONECT    7    8    9    3                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    1                                                            
CONECT   11    4                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0006200 (2,4-Dihydroxy-nitrophenol)

COMPND    HMDB0006200
HETATM    1  O1  UNL     1      -3.282   0.075  -0.086  1.00  0.00           O  
HETATM    2  N1  UNL     1      -2.426  -0.637   0.429  1.00  0.00           N1+
HETATM    3  O2  UNL     1      -2.711  -1.683   1.268  1.00  0.00           O1-
HETATM    4  C1  UNL     1      -1.026  -0.401   0.165  1.00  0.00           C  
HETATM    5  C2  UNL     1      -0.127  -1.445   0.147  1.00  0.00           C  
HETATM    6  C3  UNL     1       1.205  -1.210  -0.105  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.690   0.074  -0.348  1.00  0.00           C  
HETATM    8  O3  UNL     1       3.016   0.310  -0.598  1.00  0.00           O  
HETATM    9  C5  UNL     1       0.763   1.098  -0.322  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.573   0.879  -0.071  1.00  0.00           C  
HETATM   11  O4  UNL     1      -1.502   1.923  -0.048  1.00  0.00           O  
HETATM   12  H1  UNL     1      -0.517  -2.442   0.337  1.00  0.00           H  
HETATM   13  H2  UNL     1       1.914  -2.048  -0.118  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.725   0.512   0.067  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.073   2.120  -0.502  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.220   2.875  -0.215  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   10
CONECT    5    6   12
CONECT    6    7    7   13
CONECT    7    8    9
CONECT    8   14
CONECT    9   10   10   15
CONECT   10   11
CONECT   11   16
END
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SMILES for HMDB0006200 (2,4-Dihydroxy-nitrophenol)

OC1=CC(O)=C(C=C1)[N+]([O-])=O
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INCHI for HMDB0006200 (2,4-Dihydroxy-nitrophenol)

InChI=1S/C6H5NO4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Nitrobenzene-1,3-diolHMDB
4-NitroresorcinolHMDB
Chemical FormulaC6H5NO4
Average Molecular Weight155.1082
Monoisotopic Molecular Weight155.021857653
IUPAC Name4-nitrobenzene-1,3-diol
Traditional Name2,4 dihydroxy nitrophenol
CAS Registry NumberNot Available
SMILES
OC1=CC(O)=C(C=C1)[N+]([O-])=O
InChI Identifier
InChI=1S/C6H5NO4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H
InChI KeyCYEZXDVLBGFROE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrophenols. Nitrophenols are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassNitrophenols
Direct ParentNitrophenols
Alternative Parents
Substituents
  • Nitrophenol
  • Nitrobenzene
  • Nitroaromatic compound
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen 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 PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility6.99 g/LALOGPS
logP1.5ALOGPS
logP1.31ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)6.34ChemAxon
pKa (Strongest Basic)-6.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area86.28 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.34 m³·mol⁻¹ChemAxon
Polarizability13.04 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
DarkChem[M+H]+132.85831661259
DarkChem[M-H]-128.50431661259
DeepCCS[M+H]+132.09730932474
DeepCCS[M-H]-128.81830932474
DeepCCS[M-2H]-165.7530932474
DeepCCS[M+Na]+140.74930932474
AllCCS[M+H]+132.032859911
AllCCS[M+H-H2O]+127.532859911
AllCCS[M+NH4]+136.232859911
AllCCS[M+Na]+137.432859911
AllCCS[M-H]-124.732859911
AllCCS[M+Na-2H]-125.832859911
AllCCS[M+HCOO]-127.232859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,4-Dihydroxy-nitrophenol,1TMS,isomer #1C[Si](C)(C)OC1=CC=C([N+](=O)[O-])C(O)=C11640.4Semi standard non polar33892256
2,4-Dihydroxy-nitrophenol,1TMS,isomer #1C[Si](C)(C)OC1=CC=C([N+](=O)[O-])C(O)=C11548.3Standard non polar33892256
2,4-Dihydroxy-nitrophenol,1TMS,isomer #1C[Si](C)(C)OC1=CC=C([N+](=O)[O-])C(O)=C12149.9Standard polar33892256
2,4-Dihydroxy-nitrophenol,1TMS,isomer #2C[Si](C)(C)OC1=CC(O)=CC=C1[N+](=O)[O-]1640.4Semi standard non polar33892256
2,4-Dihydroxy-nitrophenol,1TMS,isomer #2C[Si](C)(C)OC1=CC(O)=CC=C1[N+](=O)[O-]1592.1Standard non polar33892256
2,4-Dihydroxy-nitrophenol,1TMS,isomer #2C[Si](C)(C)OC1=CC(O)=CC=C1[N+](=O)[O-]2105.8Standard polar33892256
2,4-Dihydroxy-nitrophenol,2TMS,isomer #1C[Si](C)(C)OC1=CC=C([N+](=O)[O-])C(O[Si](C)(C)C)=C11719.5Semi standard non polar33892256
2,4-Dihydroxy-nitrophenol,2TMS,isomer #1C[Si](C)(C)OC1=CC=C([N+](=O)[O-])C(O[Si](C)(C)C)=C11633.8Standard non polar33892256
2,4-Dihydroxy-nitrophenol,2TMS,isomer #1C[Si](C)(C)OC1=CC=C([N+](=O)[O-])C(O[Si](C)(C)C)=C11829.7Standard polar33892256
2,4-Dihydroxy-nitrophenol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C([N+](=O)[O-])C(O)=C11922.2Semi standard non polar33892256
2,4-Dihydroxy-nitrophenol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C([N+](=O)[O-])C(O)=C11771.8Standard non polar33892256
2,4-Dihydroxy-nitrophenol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C([N+](=O)[O-])C(O)=C12239.7Standard polar33892256
2,4-Dihydroxy-nitrophenol,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1[N+](=O)[O-]1899.3Semi standard non polar33892256
2,4-Dihydroxy-nitrophenol,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1[N+](=O)[O-]1821.4Standard non polar33892256
2,4-Dihydroxy-nitrophenol,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1[N+](=O)[O-]2213.6Standard polar33892256
2,4-Dihydroxy-nitrophenol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C([N+](=O)[O-])C(O[Si](C)(C)C(C)(C)C)=C12196.4Semi standard non polar33892256
2,4-Dihydroxy-nitrophenol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C([N+](=O)[O-])C(O[Si](C)(C)C(C)(C)C)=C12095.7Standard non polar33892256
2,4-Dihydroxy-nitrophenol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C([N+](=O)[O-])C(O[Si](C)(C)C(C)(C)C)=C12083.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dihydroxy-nitrophenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-8900000000-f5a16ea875eb9654f7942017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dihydroxy-nitrophenol GC-MS (2 TMS) - 70eV, Positivesplash10-00di-9380000000-543e33ea82177ad250b62017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dihydroxy-nitrophenol 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 - 2,4-Dihydroxy-nitrophenol 10V, Positive-QTOFsplash10-0a4i-0900000000-c678e5e84c3f4cff2d7a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxy-nitrophenol 20V, Positive-QTOFsplash10-052r-0900000000-90078fc2118fd684fe9d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxy-nitrophenol 40V, Positive-QTOFsplash10-03di-5900000000-3760770db292d120978d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxy-nitrophenol 10V, Negative-QTOFsplash10-0udi-0900000000-7e507d252859329209032017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxy-nitrophenol 20V, Negative-QTOFsplash10-0udi-0900000000-868333d382b2e6c6890f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxy-nitrophenol 40V, Negative-QTOFsplash10-0w2c-4900000000-a123d9bd989cafa7594f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxy-nitrophenol 10V, Positive-QTOFsplash10-0a4i-0900000000-ec0e93e84874e2f3187f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxy-nitrophenol 20V, Positive-QTOFsplash10-0a4i-0900000000-612c6ab5ffa3d7fa282f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxy-nitrophenol 40V, Positive-QTOFsplash10-0hfx-9100000000-7f08c8c5021c1b7b603d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxy-nitrophenol 10V, Negative-QTOFsplash10-0udi-0900000000-c23d0f4048cedb728ea22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxy-nitrophenol 20V, Negative-QTOFsplash10-0udi-2900000000-7e94590ff2e781b7dcdb2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dihydroxy-nitrophenol 40V, Negative-QTOFsplash10-0006-9000000000-a3e3c31562c05b2565072021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB023833
KNApSAcK IDNot Available
Chemspider ID69087
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG ID2300001
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound76623
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 ReferencesNot Available