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Showing metabocard for 2-Amino-4-nitrophenol (HMDB0244990)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:06:25 UTC
Update Date2021-09-26 22:53:08 UTC
HMDB IDHMDB0244990
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Amino-4-nitrophenol
Description2-AMINO-4-NITROPHENOL, also known as 2-amino-p-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. Based on a literature review very few articles have been published on 2-AMINO-4-NITROPHENOL. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-amino-4-nitrophenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Amino-4-nitrophenol 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 HMDB0244990 (2-Amino-4-nitrophenol)


  Mrv1533004261506332D          

 11 11  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 N   0  3  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
    1.4289    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
M  CHG  2   7   1   9  -1
M  END
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3D MOL for HMDB0244990 (2-Amino-4-nitrophenol)

HMDB0244990
     RDKit          3D
2-Amino-4-nitrophenol
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.0036   -1.4037   -0.3820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9411   -0.4899   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3891   -0.9256   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443   -0.0722    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649   -0.5576    0.1602 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.9861   -1.7836   -0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8624    0.2324    0.3734 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1856    1.2701    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281    1.7166    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940    0.8542    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    1.2953   -0.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698   -1.4348    0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316   -2.0858   -1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5438   -1.9794   -0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    1.9595    0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700    2.7654    0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2468    0.6391   -0.1869 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  1  0
  5  6  2  0
  5  7  1  0
  4  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  2  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  8 15  1  0
  9 16  1  0
 11 17  1  0
M  CHG  2   5   1   7  -1
M  END
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3D SDF for HMDB0244990 (2-Amino-4-nitrophenol)


  Mrv1533004261506332D          

 11 11  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 N   0  3  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
    1.4289    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
M  CHG  2   7   1   9  -1
M  END
> <DATABASE_ID>
HMDB0244990

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C(O)C=CC(=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N2O3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H,7H2

> <INCHI_KEY>
VLZVIIYRNMWPSN-UHFFFAOYSA-N

> <FORMULA>
C6H6N2O3

> <MOLECULAR_WEIGHT>
154.125

> <EXACT_MASS>
154.037842061

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.593737422005683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-nitrophenol

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
0.7807387296666668

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.10000054480431

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.861511019671429

> <JCHEM_PKA_STRONGEST_BASIC>
1.8887781948394942

> <JCHEM_POLAR_SURFACE_AREA>
89.39

> <JCHEM_REFRACTIVITY>
39.0598

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-nitrophenol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0244990 (2-Amino-4-nitrophenol)

HMDB0244990
     RDKit          3D
2-Amino-4-nitrophenol
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.0036   -1.4037   -0.3820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9411   -0.4899   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3891   -0.9256   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443   -0.0722    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649   -0.5576    0.1602 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.9861   -1.7836   -0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8624    0.2324    0.3734 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1856    1.2701    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281    1.7166    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940    0.8542    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    1.2953   -0.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698   -1.4348    0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316   -2.0858   -1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5438   -1.9794   -0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    1.9595    0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700    2.7654    0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2468    0.6391   -0.1869 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  1  0
  5  6  2  0
  5  7  1  0
  4  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  2  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  8 15  1  0
  9 16  1  0
 11 17  1  0
M  CHG  2   5   1   7  -1
M  END
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PDB for HMDB0244990 (2-Amino-4-nitrophenol)

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         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  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+1
HETATM    8  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O-1
HETATM   10  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4                                                            
CONECT   11    3                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0244990 (2-Amino-4-nitrophenol)

COMPND    HMDB0244990
HETATM    1  N1  UNL     1      -2.004  -1.404  -0.382  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.941  -0.490  -0.153  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.389  -0.926  -0.102  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.444  -0.072   0.117  1.00  0.00           C  
HETATM    5  N2  UNL     1       2.765  -0.558   0.160  1.00  0.00           N1+
HETATM    6  O1  UNL     1       2.986  -1.784  -0.003  1.00  0.00           O  
HETATM    7  O2  UNL     1       3.862   0.232   0.373  1.00  0.00           O1-
HETATM    8  C4  UNL     1       1.186   1.270   0.294  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.128   1.717   0.246  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.194   0.854   0.024  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.500   1.295  -0.024  1.00  0.00           O  
HETATM   12  H1  UNL     1      -2.870  -1.435   0.195  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.932  -2.086  -1.162  1.00  0.00           H  
HETATM   14  H3  UNL     1       0.544  -1.979  -0.245  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.008   1.959   0.468  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.370   2.765   0.380  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.247   0.639  -0.187  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3    3   10
CONECT    3    4   14
CONECT    4    5    8    8
CONECT    5    6    6    7
CONECT    8    9   15
CONECT    9   10   10   16
CONECT   10   11
CONECT   11   17
END
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SMILES for HMDB0244990 (2-Amino-4-nitrophenol)

NC1=C(O)C=CC(=C1)[N+]([O-])=O
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INCHI for HMDB0244990 (2-Amino-4-nitrophenol)

InChI=1S/C6H6N2O3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H,7H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Amino-p-nitrophenolMeSH
Chemical FormulaC6H6N2O3
Average Molecular Weight154.125
Monoisotopic Molecular Weight154.037842061
IUPAC Name2-amino-4-nitrophenol
Traditional Name2-amino-4-nitrophenol
CAS Registry NumberNot Available
SMILES
NC1=C(O)C=CC(=C1)[N+]([O-])=O
InChI Identifier
InChI=1S/C6H6N2O3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H,7H2
InChI KeyVLZVIIYRNMWPSN-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
  • Aminophenol
  • O-aminophenol
  • Nitroaromatic compound
  • Aniline or substituted anilines
  • 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
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic zwitterion
  • Organic nitrogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
logP1.08ALOGPS
logP0.78ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)7.86ChemAxon
pKa (Strongest Basic)1.89ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area89.39 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.06 m³·mol⁻¹ChemAxon
Polarizability13.59 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]+132.09630932474
DeepCCS[M-H]-128.8430932474
DeepCCS[M-2H]-165.60330932474
DeepCCS[M+Na]+140.71730932474
AllCCS[M+H]+133.032859911
AllCCS[M+H-H2O]+128.632859911
AllCCS[M+NH4]+137.232859911
AllCCS[M+Na]+138.432859911
AllCCS[M-H]-126.732859911
AllCCS[M+Na-2H]-128.032859911
AllCCS[M+HCOO]-129.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Amino-4-nitrophenolNC1=C(O)C=CC(=C1)[N+]([O-])=O2808.5Standard polar33892256
2-Amino-4-nitrophenolNC1=C(O)C=CC(=C1)[N+]([O-])=O1716.3Standard non polar33892256
2-Amino-4-nitrophenolNC1=C(O)C=CC(=C1)[N+]([O-])=O1915.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Amino-4-nitrophenol,2TMS,isomer #1C[Si](C)(C)NC1=CC([N+](=O)[O-])=CC=C1O[Si](C)(C)C1868.3Semi standard non polar33892256
2-Amino-4-nitrophenol,2TMS,isomer #1C[Si](C)(C)NC1=CC([N+](=O)[O-])=CC=C1O[Si](C)(C)C1790.8Standard non polar33892256
2-Amino-4-nitrophenol,2TMS,isomer #1C[Si](C)(C)NC1=CC([N+](=O)[O-])=CC=C1O[Si](C)(C)C1995.6Standard polar33892256
2-Amino-4-nitrophenol,2TMS,isomer #2C[Si](C)(C)N(C1=CC([N+](=O)[O-])=CC=C1O)[Si](C)(C)C1833.3Semi standard non polar33892256
2-Amino-4-nitrophenol,2TMS,isomer #2C[Si](C)(C)N(C1=CC([N+](=O)[O-])=CC=C1O)[Si](C)(C)C1820.7Standard non polar33892256
2-Amino-4-nitrophenol,2TMS,isomer #2C[Si](C)(C)N(C1=CC([N+](=O)[O-])=CC=C1O)[Si](C)(C)C2096.4Standard polar33892256
2-Amino-4-nitrophenol,3TMS,isomer #1C[Si](C)(C)OC1=CC=C([N+](=O)[O-])C=C1N([Si](C)(C)C)[Si](C)(C)C1879.2Semi standard non polar33892256
2-Amino-4-nitrophenol,3TMS,isomer #1C[Si](C)(C)OC1=CC=C([N+](=O)[O-])C=C1N([Si](C)(C)C)[Si](C)(C)C1895.7Standard non polar33892256
2-Amino-4-nitrophenol,3TMS,isomer #1C[Si](C)(C)OC1=CC=C([N+](=O)[O-])C=C1N([Si](C)(C)C)[Si](C)(C)C1890.3Standard polar33892256
2-Amino-4-nitrophenol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC([N+](=O)[O-])=CC=C1O[Si](C)(C)C(C)(C)C2380.9Semi standard non polar33892256
2-Amino-4-nitrophenol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC([N+](=O)[O-])=CC=C1O[Si](C)(C)C(C)(C)C2226.5Standard non polar33892256
2-Amino-4-nitrophenol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC([N+](=O)[O-])=CC=C1O[Si](C)(C)C(C)(C)C2226.2Standard polar33892256
2-Amino-4-nitrophenol,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=CC([N+](=O)[O-])=CC=C1O)[Si](C)(C)C(C)(C)C2382.6Semi standard non polar33892256
2-Amino-4-nitrophenol,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=CC([N+](=O)[O-])=CC=C1O)[Si](C)(C)C(C)(C)C2218.1Standard non polar33892256
2-Amino-4-nitrophenol,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=CC([N+](=O)[O-])=CC=C1O)[Si](C)(C)C(C)(C)C2242.8Standard polar33892256
2-Amino-4-nitrophenol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C([N+](=O)[O-])C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2614.2Semi standard non polar33892256
2-Amino-4-nitrophenol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C([N+](=O)[O-])C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2538.1Standard non polar33892256
2-Amino-4-nitrophenol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C([N+](=O)[O-])C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2229.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-nitrophenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pbi-4900000000-2bafcd437fb3d48ee54e2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-nitrophenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-nitrophenol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-nitrophenol GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-nitrophenol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-nitrophenol GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Amino-4-nitrophenol 75V, Negative-QTOFsplash10-00di-0900000000-67a74ac8ceee10b8f6ea2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Amino-4-nitrophenol 90V, Negative-QTOFsplash10-00di-0900000000-996c6cdb1671e5e4b5cc2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Amino-4-nitrophenol 15V, Negative-QTOFsplash10-0udi-0900000000-fcda52b281ead996ae942021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Amino-4-nitrophenol 45V, Negative-QTOFsplash10-0udi-0900000000-002fd21b3a263756f5ee2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Amino-4-nitrophenol 60V, Negative-QTOFsplash10-00di-0900000000-6af30efdbfd25829d0002021-09-20HMDB team, MONAView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 ID2848685
KEGG Compound IDC19321
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3613389
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 ]