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Showing metabocard for 2-Nitro-p-cresol (HMDB0059811)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:30:46 UTC
Update Date2023-02-21 17:29:26 UTC
HMDB IDHMDB0059811
Secondary Accession Numbers
  • HMDB59811
Metabolite Identification
Common Name2-Nitro-p-cresol
Description2-Nitro-p-cresol 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-Nitro-p-cresol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1677000566
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059811 (2-Nitro-p-cresol)


  Mrv0541 02231217252D          

 11 11  0  0  0  0            999 V2000
    2.1434   -0.4125    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  CHG  2   9   1  10  -1
M  END
Download

3D MOL for HMDB0059811 (2-Nitro-p-cresol)

HMDB0059811
     RDKit          3D
2-Nitro-p-cresol
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.6972   -0.3765    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606    0.0270    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544    1.3624    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692    1.7463    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142    0.8212    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059    1.2578   -0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0666   -0.5108   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -1.5417   -0.2102 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.0832   -1.3649   -0.8182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527   -2.7518    0.3579 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.2698   -0.9111   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350   -0.0752   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586   -1.4500    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1648    0.1536    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531    2.1021    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687    2.7878    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177    0.6960   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -1.9722   -0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
 11 18  1  0
M  CHG  2   8   1  10  -1
M  END
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3D SDF for HMDB0059811 (2-Nitro-p-cresol)


  Mrv0541 02231217252D          

 11 11  0  0  0  0            999 V2000
    2.1434   -0.4125    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  CHG  2   9   1  10  -1
M  END
> <DATABASE_ID>
HMDB0059811

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(O)C(=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3

> <INCHI_KEY>
SYDNSSSQVSOXTN-UHFFFAOYSA-N

> <FORMULA>
C7H7NO3

> <MOLECULAR_WEIGHT>
153.1354

> <EXACT_MASS>
153.042593095

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.221758011951971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-2-nitrophenol

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.1230860729999996

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.7953609412860425

> <JCHEM_PKA_STRONGEST_BASIC>
-6.6416532585953805

> <JCHEM_POLAR_SURFACE_AREA>
66.05000000000001

> <JCHEM_REFRACTIVITY>
40.404799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-nitro-P-cresol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0059811 (2-Nitro-p-cresol)

HMDB0059811
     RDKit          3D
2-Nitro-p-cresol
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.6972   -0.3765    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606    0.0270    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544    1.3624    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692    1.7463    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142    0.8212    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059    1.2578   -0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0666   -0.5108   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -1.5417   -0.2102 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.0832   -1.3649   -0.8182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527   -2.7518    0.3579 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.2698   -0.9111   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350   -0.0752   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586   -1.4500    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1648    0.1536    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531    2.1021    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687    2.7878    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177    0.6960   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -1.9722   -0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
 11 18  1  0
M  CHG  2   8   1  10  -1
M  END
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PDB for HMDB0059811 (2-Nitro-p-cresol)

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       4.001  -0.770   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  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+1
HETATM   10  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7    2                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0059811 (2-Nitro-p-cresol)

COMPND    HMDB0059811
HETATM    1  C1  UNL     1       2.697  -0.376   0.052  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.261   0.027   0.034  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.954   1.362   0.135  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.369   1.746   0.120  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.414   0.821   0.006  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.706   1.258  -0.002  1.00  0.00           O  
HETATM    7  C6  UNL     1      -1.067  -0.511  -0.094  1.00  0.00           C  
HETATM    8  N1  UNL     1      -2.033  -1.542  -0.210  1.00  0.00           N1+
HETATM    9  O2  UNL     1      -3.083  -1.365  -0.818  1.00  0.00           O  
HETATM   10  O3  UNL     1      -1.753  -2.752   0.358  1.00  0.00           O1-
HETATM   11  C7  UNL     1       0.270  -0.911  -0.079  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.235  -0.075  -0.861  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.759  -1.450   0.265  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.165   0.154   0.901  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.753   2.102   0.224  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.669   2.788   0.197  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.518   0.696  -0.068  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.518  -1.972  -0.158  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   11
CONECT    3    4   15
CONECT    4    5    5   16
CONECT    5    6    7
CONECT    6   17
CONECT    7    8   11   11
CONECT    8    9    9   10
CONECT   11   18
END
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SMILES for HMDB0059811 (2-Nitro-p-cresol)

CC1=CC=C(O)C(=C1)[N+]([O-])=O
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INCHI for HMDB0059811 (2-Nitro-p-cresol)

InChI=1S/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Methyl-2-nitrophenolHMDB
2-Nitro-4-cresolHMDB
2-Nitro-p-cresolMeSH
Chemical FormulaC7H7NO3
Average Molecular Weight153.1354
Monoisotopic Molecular Weight153.042593095
IUPAC Name4-methyl-2-nitrophenol
Traditional Name2-nitro-P-cresol
CAS Registry NumberNot Available
SMILES
CC1=CC=C(O)C(=C1)[N+]([O-])=O
InChI Identifier
InChI=1S/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3
InChI KeySYDNSSSQVSOXTN-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
  • Nitrotoluene
  • Nitroaromatic compound
  • P-cresol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Toluene
  • Monocyclic benzene moiety
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Organic 1,3-dipolar compound
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic 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 location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.26 g/LALOGPS
logP2.29ALOGPS
logP2.12ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)6.8ChemAxon
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area66.05 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.4 m³·mol⁻¹ChemAxon
Polarizability14.22 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]+132.82431661259
DarkChem[M-H]-129.69531661259
DeepCCS[M+H]+132.0130932474
DeepCCS[M-H]-128.82130932474
DeepCCS[M-2H]-165.5830932474
DeepCCS[M+Na]+140.64230932474
AllCCS[M+H]+129.632859911
AllCCS[M+H-H2O]+125.032859911
AllCCS[M+NH4]+133.932859911
AllCCS[M+Na]+135.132859911
AllCCS[M-H]-123.632859911
AllCCS[M+Na-2H]-124.832859911
AllCCS[M+HCOO]-126.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Nitro-p-cresolCC1=CC=C(O)C(=C1)[N+]([O-])=O1850.3Standard polar33892256
2-Nitro-p-cresolCC1=CC=C(O)C(=C1)[N+]([O-])=O1236.6Standard non polar33892256
2-Nitro-p-cresolCC1=CC=C(O)C(=C1)[N+]([O-])=O1240.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Nitro-p-cresol,1TMS,isomer #1CC1=CC=C(O[Si](C)(C)C)C([N+](=O)[O-])=C11467.7Semi standard non polar33892256
2-Nitro-p-cresol,1TBDMS,isomer #1CC1=CC=C(O[Si](C)(C)C(C)(C)C)C([N+](=O)[O-])=C11739.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Nitro-p-cresol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-7900000000-32f10e7861b97b23cdb02016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Nitro-p-cresol GC-MS (1 TMS) - 70eV, Positivesplash10-0fk9-9830000000-985e72d8d52e86443ee82017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Nitro-p-cresol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Nitro-p-cresol APCI-ITFT , negative-QTOFsplash10-0079-0900000000-6226789cb9fb59b483892017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Nitro-p-cresol 40V, Negative-QTOFsplash10-0a4i-4900000000-03b325852911bb70749f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Nitro-p-cresol 20V, Negative-QTOFsplash10-0a4i-0900000000-36ed9955b619e57cb42f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Nitro-p-cresol 10V, Negative-QTOFsplash10-0a4i-0900000000-cd6edca54cdb39cbb9c52021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nitro-p-cresol 10V, Positive-QTOFsplash10-0udi-0900000000-b7236ce4e08c012c3da62016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nitro-p-cresol 20V, Positive-QTOFsplash10-0006-0900000000-a7b5c0585b66aaae43382016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nitro-p-cresol 40V, Positive-QTOFsplash10-002f-4900000000-2a5257f8fd66e5ef85542016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nitro-p-cresol 10V, Negative-QTOFsplash10-0udi-0900000000-aa0e5f8f00dd0fdd20b42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nitro-p-cresol 20V, Negative-QTOFsplash10-0udi-0900000000-caf34d6b8af2c55238162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nitro-p-cresol 40V, Negative-QTOFsplash10-0udl-3900000000-8811b7fb3b4396ac331f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nitro-p-cresol 10V, Positive-QTOFsplash10-0udi-0900000000-0c3cfe208ab012854b832021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nitro-p-cresol 20V, Positive-QTOFsplash10-0pb9-1900000000-8a9f5f1130370ea3409a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nitro-p-cresol 40V, Positive-QTOFsplash10-004i-9000000000-4b2b1e4242aae7fa6cfe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nitro-p-cresol 10V, Negative-QTOFsplash10-0ue9-0900000000-e013f8f2337ee7c38b022021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nitro-p-cresol 20V, Negative-QTOFsplash10-0udi-1900000000-1d77fd436cd9be6da88a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nitro-p-cresol 40V, Negative-QTOFsplash10-0002-9000000000-6c6d30d50095da7fcee82021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
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 IDDB04110
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8086
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8391
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