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Showing metabocard for 3-Nitroaniline (HMDB0245944)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:59:20 UTC
Update Date2021-09-26 22:54:41 UTC
HMDB IDHMDB0245944
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Nitroaniline
Description3-Nitroaniline, also known as 3-na, aniline, 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. Based on a literature review a significant number of articles have been published on 3-Nitroaniline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-nitroaniline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-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 HMDB0245944 (3-Nitroaniline)


  Mrv1572004191604332D          

 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
    1.4289    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
    0.0000    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
    0.0000   -0.0000    0.0000 C   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
   -0.7145   -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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  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 HMDB0245944 (3-Nitroaniline)

HMDB0245944
     RDKit          3D
3-Nitroaniline
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.3543   -1.2213    0.1374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968   -0.3907    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090    0.9880    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045    1.8227    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0603    1.2799   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001   -0.0917   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -0.6760   -0.1741 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.5039    0.0667   -0.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554   -2.0463   -0.1999 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0804   -0.8943   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2806   -0.9469   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421   -2.1631    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835    1.4484    0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    2.8934    0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565    1.8919   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -1.9606   -0.0378 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  1  0
  7  8  2  0
  7  9  1  0
  6 10  2  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
 10 16  1  0
M  CHG  2   7   1   9  -1
M  END
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3D SDF for HMDB0245944 (3-Nitroaniline)


  Mrv1572004191604332D          

 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
    1.4289    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
    0.0000    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
    0.0000   -0.0000    0.0000 C   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
   -0.7145   -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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  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>
HMDB0245944

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
XJCVRTZCHMZPBD-UHFFFAOYSA-N

> <FORMULA>
C6H6N2O2

> <MOLECULAR_WEIGHT>
138.126

> <EXACT_MASS>
138.042927441

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.649153123140252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-nitroaniline

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.0843040513333333

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.10516611872805

> <JCHEM_POLAR_SURFACE_AREA>
71.84

> <JCHEM_REFRACTIVITY>
38.0831

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-nitroaniline

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245944 (3-Nitroaniline)

HMDB0245944
     RDKit          3D
3-Nitroaniline
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.3543   -1.2213    0.1374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968   -0.3907    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090    0.9880    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045    1.8227    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0603    1.2799   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001   -0.0917   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -0.6760   -0.1741 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.5039    0.0667   -0.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554   -2.0463   -0.1999 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0804   -0.8943   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2806   -0.9469   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421   -2.1631    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835    1.4484    0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    2.8934    0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565    1.8919   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -1.9606   -0.0378 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  1  0
  7  8  2  0
  7  9  1  0
  6 10  2  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
 10 16  1  0
M  CHG  2   7   1   9  -1
M  END
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PDB for HMDB0245944 (3-Nitroaniline)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   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   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   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       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    5    6                                                       
CONECT    5    2    4    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 HMDB0245944 (3-Nitroaniline)

COMPND    HMDB0245944
HETATM    1  N1  UNL     1      -2.354  -1.221   0.137  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.197  -0.391   0.071  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.309   0.988   0.095  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.204   1.823   0.032  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.060   1.280  -0.057  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.200  -0.092  -0.082  1.00  0.00           C  
HETATM    7  N2  UNL     1       2.505  -0.676  -0.174  1.00  0.00           N1+
HETATM    8  O1  UNL     1       3.504   0.067  -0.231  1.00  0.00           O  
HETATM    9  O2  UNL     1       2.655  -2.046  -0.200  1.00  0.00           O1-
HETATM   10  C6  UNL     1       0.080  -0.894  -0.018  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.281  -0.947  -0.218  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.242  -2.163   0.575  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.284   1.448   0.164  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.282   2.893   0.050  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.957   1.892  -0.108  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.192  -1.961  -0.038  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   15
CONECT    6    7   10   10
CONECT    7    8    8    9
CONECT   10   16
END
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SMILES for HMDB0245944 (3-Nitroaniline)

NC1=CC(=CC=C1)N(=O)=O
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INCHI for HMDB0245944 (3-Nitroaniline)

InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Nitro-phenylamineHMDB
3-NA, anilineHMDB
Chemical FormulaC6H6N2O2
Average Molecular Weight138.126
Monoisotopic Molecular Weight138.042927441
IUPAC Name3-nitroaniline
Traditional Name3-nitroaniline
CAS Registry NumberNot Available
SMILES
NC1=CC(=CC=C1)N(=O)=O
InChI Identifier
InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2
InChI KeyXJCVRTZCHMZPBD-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
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP1.53ALOGPS
logP1.08ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)2.11ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area71.84 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.08 m³·mol⁻¹ChemAxon
Polarizability12.65 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]+124.75930932474
DeepCCS[M-H]-120.97430932474
DeepCCS[M-2H]-158.33330932474
DeepCCS[M+Na]+133.51230932474
AllCCS[M+H]+128.832859911
AllCCS[M+H-H2O]+124.232859911
AllCCS[M+NH4]+133.232859911
AllCCS[M+Na]+134.432859911
AllCCS[M-H]-122.232859911
AllCCS[M+Na-2H]-123.832859911
AllCCS[M+HCOO]-125.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202212.3226 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.88 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1252.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid439.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid108.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid281.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid88.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid344.1 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 Acid403.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)204.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1010.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid324.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid894.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid368.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid371.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate504.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA295.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water123.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-NitroanilineNC1=CC(=CC=C1)N(=O)=O2695.3Standard polar33892256
3-NitroanilineNC1=CC(=CC=C1)N(=O)=O1551.9Standard non polar33892256
3-NitroanilineNC1=CC(=CC=C1)N(=O)=O1497.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Nitroaniline,1TMS,isomer #1C[Si](C)(C)NC1=CC=CC([N+](=O)[O-])=C11634.6Semi standard non polar33892256
3-Nitroaniline,1TMS,isomer #1C[Si](C)(C)NC1=CC=CC([N+](=O)[O-])=C11592.3Standard non polar33892256
3-Nitroaniline,1TMS,isomer #1C[Si](C)(C)NC1=CC=CC([N+](=O)[O-])=C11989.2Standard polar33892256
3-Nitroaniline,2TMS,isomer #1C[Si](C)(C)N(C1=CC=CC([N+](=O)[O-])=C1)[Si](C)(C)C1671.4Semi standard non polar33892256
3-Nitroaniline,2TMS,isomer #1C[Si](C)(C)N(C1=CC=CC([N+](=O)[O-])=C1)[Si](C)(C)C1705.5Standard non polar33892256
3-Nitroaniline,2TMS,isomer #1C[Si](C)(C)N(C1=CC=CC([N+](=O)[O-])=C1)[Si](C)(C)C1881.2Standard polar33892256
3-Nitroaniline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CC([N+](=O)[O-])=C11944.0Semi standard non polar33892256
3-Nitroaniline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CC([N+](=O)[O-])=C11748.5Standard non polar33892256
3-Nitroaniline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CC([N+](=O)[O-])=C12100.5Standard polar33892256
3-Nitroaniline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=CC([N+](=O)[O-])=C1)[Si](C)(C)C(C)(C)C2193.8Semi standard non polar33892256
3-Nitroaniline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=CC([N+](=O)[O-])=C1)[Si](C)(C)C(C)(C)C2078.7Standard non polar33892256
3-Nitroaniline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=CC([N+](=O)[O-])=C1)[Si](C)(C)C(C)(C)C2048.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Nitroaniline GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kr-9500000000-41b8dd070adebbed70ef2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Nitroaniline 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 - 3-Nitroaniline 10V, Positive-QTOFsplash10-000i-0900000000-2ea85c7cad818b29f0552016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nitroaniline 20V, Positive-QTOFsplash10-01t9-0900000000-021634cf266129c05e2e2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nitroaniline 40V, Positive-QTOFsplash10-03n9-5900000000-f9d4b2a74496f80694f52016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nitroaniline 10V, Negative-QTOFsplash10-000i-0900000000-2acbd0cc1f751561f8782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nitroaniline 20V, Negative-QTOFsplash10-000i-0900000000-946fa0a83169ce0da6b82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nitroaniline 40V, Negative-QTOFsplash10-002r-3900000000-4c637c3b0a84cc436d402016-08-03Wishart 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 NMR1H NMR Spectrum (1D, 300 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 NMR13C NMR Spectrum (1D, 400 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 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 NMR1H NMR Spectrum (1D, 700 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, 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 NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C 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 ID7145
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link3-Nitroaniline
METLIN IDNot Available
PubChem Compound7423
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 ]