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Showing metabocard for 4-Nitroaniline (HMDB0246529)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:32:48 UTC
Update Date2021-09-26 22:55:40 UTC
HMDB IDHMDB0246529
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Nitroaniline
Description4-nitroaniline belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. 4-nitroaniline is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 4-nitroaniline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-nitroaniline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Nitroaniline 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 HMDB0246529 (4-Nitroaniline)


  Mrv0541 05041408302D          

 10 10  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
    0.0000   -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    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  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  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  2  0  0  0  0
M  END
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3D MOL for HMDB0246529 (4-Nitroaniline)

HMDB0246529
     RDKit          3D
4-Nitroaniline
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.8131    0.0576   -0.2208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033   -0.0044   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283    1.1891   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    1.1642    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707   -0.0055    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864    0.0069    0.2220 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.4542    1.0484    0.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472   -1.1871    0.2257 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.6735   -1.1884    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6990   -1.1896   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3921   -0.1789    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228    0.3393   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792    2.1189   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    2.0887    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204   -2.1408    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205   -2.1185   -0.1833 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
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  4 14  1  0
  9 15  1  0
 10 16  1  0
M  CHG  2   6   1   8  -1
M  END
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3D SDF for HMDB0246529 (4-Nitroaniline)


  Mrv0541 05041408302D          

 10 10  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
    0.0000   -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    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  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  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246529

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC=C(C=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2

> <INCHI_KEY>
TYMLOMAKGOJONV-UHFFFAOYSA-N

> <FORMULA>
C6H6N2O2

> <MOLECULAR_WEIGHT>
138.124

> <EXACT_MASS>
138.042927446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.67222997189047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-nitroaniline

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
1.0843040513333333

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.9127553095860207

> <JCHEM_POLAR_SURFACE_AREA>
71.84

> <JCHEM_REFRACTIVITY>
38.0831

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
p-nitroaniline

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246529 (4-Nitroaniline)

HMDB0246529
     RDKit          3D
4-Nitroaniline
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.8131    0.0576   -0.2208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033   -0.0044   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283    1.1891   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    1.1642    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707   -0.0055    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864    0.0069    0.2220 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.4542    1.0484    0.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472   -1.1871    0.2257 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.6735   -1.1884    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6990   -1.1896   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3921   -0.1789    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228    0.3393   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792    2.1189   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    2.0887    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204   -2.1408    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205   -2.1185   -0.1833 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
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  4 14  1  0
  9 15  1  0
 10 16  1  0
M  CHG  2   6   1   8  -1
M  END
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PDB for HMDB0246529 (4-Nitroaniline)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   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   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3    5                                                       
CONECT    2    4    5                                                       
CONECT    3    1    6                                                       
CONECT    4    2    6                                                       
CONECT    5    1    2    7                                                  
CONECT    6    3    4    8                                                  
CONECT    7    5                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0246529 (4-Nitroaniline)

COMPND    HMDB0246529
HETATM    1  N1  UNL     1      -2.813   0.058  -0.221  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.403  -0.004  -0.111  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.728   1.189  -0.009  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.633   1.164   0.098  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.371  -0.005   0.109  1.00  0.00           C  
HETATM    6  N2  UNL     1       2.786   0.007   0.222  1.00  0.00           N1+
HETATM    7  O1  UNL     1       3.454   1.048   0.318  1.00  0.00           O  
HETATM    8  O2  UNL     1       3.447  -1.187   0.226  1.00  0.00           O1-
HETATM    9  C5  UNL     1       0.673  -1.188   0.005  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.699  -1.190  -0.104  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.392  -0.179   0.605  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.223   0.339  -1.129  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.279   2.119  -0.015  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.173   2.089   0.179  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.220  -2.141   0.010  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.221  -2.118  -0.183  1.00  0.00           H  
CONECT    1    2   11   12
CONECT    2    3    3   10
CONECT    3    4   13
CONECT    4    5    5   14
CONECT    5    6    9
CONECT    6    7    7    8
CONECT    9   10   10   15
CONECT   10   16
END
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SMILES for HMDB0246529 (4-Nitroaniline)

NC1=CC=C(C=C1)N(=O)=O
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INCHI for HMDB0246529 (4-Nitroaniline)

InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Amino-4-nitrobenzeneChEBI
4-NitranilineChEBI
4-NitrobenzeneamineChEBI
p-AminonitrobenzeneChEBI
p-NitranilineChEBI
p-NitroanilineChEBI
p-NitrophenylamineChEBI
4-Nitroaniline monohydrochlorideMeSH
4-Nitroaniline sulfate (2:1)MeSH
4-Nitroaniline, mercury (2+) salt (2:1)MeSH
Para-nitroanilineMeSH
ParanitronanilineMeSH
Chemical FormulaC6H6N2O2
Average Molecular Weight138.124
Monoisotopic Molecular Weight138.042927446
IUPAC Name4-nitroaniline
Traditional Namep-nitroaniline
CAS Registry NumberNot Available
SMILES
NC1=CC=C(C=C1)N(=O)=O
InChI Identifier
InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2
InChI KeyTYMLOMAKGOJONV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrobenzenes
Alternative Parents
Substituents
  • Nitrobenzene
  • Nitroaromatic compound
  • Aniline or substituted anilines
  • 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
  • Organic nitrogen compound
  • Organic zwitterion
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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
logP1.5ALOGPS
logP1.08ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)0.91ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area71.84 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.08 m³·mol⁻¹ChemAxon
Polarizability12.67 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]+125.0230932474
DeepCCS[M-H]-121.23830932474
DeepCCS[M-2H]-158.61730932474
DeepCCS[M+Na]+133.79930932474
AllCCS[M+H]+129.232859911
AllCCS[M+H-H2O]+124.632859911
AllCCS[M+NH4]+133.532859911
AllCCS[M+Na]+134.832859911
AllCCS[M-H]-123.932859911
AllCCS[M+Na-2H]-125.532859911
AllCCS[M+HCOO]-127.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-NitroanilineNC1=CC=C(C=C1)N(=O)=O2563.8Standard polar33892256
4-NitroanilineNC1=CC=C(C=C1)N(=O)=O1541.7Standard non polar33892256
4-NitroanilineNC1=CC=C(C=C1)N(=O)=O1596.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Nitroaniline,1TMS,isomer #1C[Si](C)(C)NC1=CC=C([N+](=O)[O-])C=C11728.9Semi standard non polar33892256
4-Nitroaniline,1TMS,isomer #1C[Si](C)(C)NC1=CC=C([N+](=O)[O-])C=C11678.9Standard non polar33892256
4-Nitroaniline,1TMS,isomer #1C[Si](C)(C)NC1=CC=C([N+](=O)[O-])C=C11988.2Standard polar33892256
4-Nitroaniline,2TMS,isomer #1C[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C1766.6Semi standard non polar33892256
4-Nitroaniline,2TMS,isomer #1C[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C1758.3Standard non polar33892256
4-Nitroaniline,2TMS,isomer #1C[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C1895.0Standard polar33892256
4-Nitroaniline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C([N+](=O)[O-])C=C12048.4Semi standard non polar33892256
4-Nitroaniline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C([N+](=O)[O-])C=C11845.2Standard non polar33892256
4-Nitroaniline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C([N+](=O)[O-])C=C12084.0Standard polar33892256
4-Nitroaniline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C2277.5Semi standard non polar33892256
4-Nitroaniline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C2129.2Standard non polar33892256
4-Nitroaniline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C2051.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Nitroaniline GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fg9-9600000000-67da980c2573eaac2b922021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Nitroaniline 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 - 4-Nitroaniline 90V, Negative-QTOFsplash10-0a4l-8900000000-ab3801b443a48d1161142021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Nitroaniline 75V, Negative-QTOFsplash10-0a4r-1900000000-812707abd2410fabd5e72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Nitroaniline 15V, Negative-QTOFsplash10-000i-0900000000-57dde6bd4a7b830da8a82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Nitroaniline 30V, Negative-QTOFsplash10-000i-0900000000-d788c8d500903d4705bb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Nitroaniline 60V, Negative-QTOFsplash10-052r-0900000000-80e677010ca7d44a4c952021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Nitroaniline 45V, Negative-QTOFsplash10-000i-0900000000-0e32aaa51f686c7478642021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Nitroaniline 10V, Positive-QTOFsplash10-000i-0900000000-a351a4719af17755e52b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Nitroaniline 20V, Positive-QTOFsplash10-01t9-0900000000-75fae9a2ec6d8fc75a952016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Nitroaniline 40V, Positive-QTOFsplash10-03gi-2900000000-ab4f360612cb3f0a843b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Nitroaniline 10V, Negative-QTOFsplash10-000i-0900000000-899e585e0781c2e0c67a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Nitroaniline 20V, Negative-QTOFsplash10-000i-0900000000-195e55ec83374b51a0b62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Nitroaniline 40V, Negative-QTOFsplash10-002r-3900000000-fc63116ec8a7609bfbb82016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID13846959
KEGG Compound IDC02126
BioCyc ID4-NITROANILINE
BiGG IDNot Available
Wikipedia Link4-Nitroaniline
METLIN IDNot Available
PubChem Compound7475
PDB IDNot Available
ChEBI ID17064
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 ]