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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
Not AvailableNot 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 Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202212.0542 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.01 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1075.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid429.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid101.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid272.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid84.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid315.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid376.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)146.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid977.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid282.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid819.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid365.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid388.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate501.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA319.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water130.8 seconds40023050

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
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 ]