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Showing metabocard for 3-Nitrophenylhydrazine (HMDB0245950)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:59:39 UTC
Update Date2021-09-26 22:54:42 UTC
HMDB IDHMDB0245950
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Nitrophenylhydrazine
Description3-Nitrophenylhydrazine 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-Nitrophenylhydrazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-nitrophenylhydrazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Nitrophenylhydrazine 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 HMDB0245950 (3-Nitrophenylhydrazine)


  Mrv1652309112100592D          

 11 11  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
    0.7145   -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
    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  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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 N   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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  2   7   1   9  -1
M  END
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3D MOL for HMDB0245950 (3-Nitrophenylhydrazine)

HMDB0245950
     RDKit          3D
3-Nitrophenylhydrazine
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.5974   -1.5331    0.2729 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2211   -0.2065    0.2072 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682    0.2346    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576    1.5773    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7589    1.9869    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169    1.1051    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5132   -0.2471    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904   -1.1790    0.1075 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.2723   -2.3936    0.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8872   -0.7583    0.0525 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.1949   -0.6431    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732   -1.8982   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -1.6001    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752    0.5109    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3973    2.2694    0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9815    3.0419   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512    1.4303   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0463   -1.6974    0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  2  0
 11  3  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  5 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 HMDB0245950 (3-Nitrophenylhydrazine)


  Mrv1652309112100592D          

 11 11  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
    0.7145   -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
    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  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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 N   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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  2   7   1   9  -1
M  END
> <DATABASE_ID>
HMDB0245950

> <DATABASE_NAME>
hmdb

> <SMILES>
NNC1=CC(=CC=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N3O2/c7-8-5-2-1-3-6(4-5)9(10)11/h1-4,8H,7H2

> <INCHI_KEY>
JFILLLZWNHOVHV-UHFFFAOYSA-N

> <FORMULA>
C6H7N3O2

> <MOLECULAR_WEIGHT>
153.141

> <EXACT_MASS>
153.053826477

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.151159896937443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-nitrophenyl)hydrazine

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.304872615

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.233606704184833

> <JCHEM_PKA_STRONGEST_BASIC>
4.715459180231309

> <JCHEM_POLAR_SURFACE_AREA>
81.19

> <JCHEM_REFRACTIVITY>
42.08520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-nitrophenyl)hydrazine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245950 (3-Nitrophenylhydrazine)

HMDB0245950
     RDKit          3D
3-Nitrophenylhydrazine
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.5974   -1.5331    0.2729 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2211   -0.2065    0.2072 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682    0.2346    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576    1.5773    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7589    1.9869    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169    1.1051    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5132   -0.2471    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904   -1.1790    0.1075 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.2723   -2.3936    0.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8872   -0.7583    0.0525 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.1949   -0.6431    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732   -1.8982   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -1.6001    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752    0.5109    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3973    2.2694    0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9815    3.0419   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512    1.4303   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0463   -1.6974    0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  2  0
 11  3  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  5 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 HMDB0245950 (3-Nitrophenylhydrazine)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   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   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       2.667   1.540   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       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   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  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    3   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0245950 (3-Nitrophenylhydrazine)

COMPND    HMDB0245950
HETATM    1  N1  UNL     1       2.597  -1.533   0.273  1.00  0.00           N  
HETATM    2  N2  UNL     1       2.221  -0.207   0.207  1.00  0.00           N  
HETATM    3  C1  UNL     1       0.868   0.235   0.150  1.00  0.00           C  
HETATM    4  C2  UNL     1       0.558   1.577   0.085  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.759   1.987   0.030  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.817   1.105   0.036  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.513  -0.247   0.100  1.00  0.00           C  
HETATM    8  N3  UNL     1      -2.590  -1.179   0.108  1.00  0.00           N1+
HETATM    9  O1  UNL     1      -2.272  -2.394   0.167  1.00  0.00           O  
HETATM   10  O2  UNL     1      -3.887  -0.758   0.052  1.00  0.00           O1-
HETATM   11  C6  UNL     1      -0.195  -0.643   0.155  1.00  0.00           C  
HETATM   12  H1  UNL     1       2.773  -1.898  -0.689  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.430  -1.600   0.901  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.975   0.511   0.199  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.397   2.269   0.081  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.981   3.042  -0.020  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.851   1.430  -0.008  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.046  -1.697   0.206  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3   14
CONECT    3    4    4   11
CONECT    4    5   15
CONECT    5    6    6   16
CONECT    6    7   17
CONECT    7    8   11   11
CONECT    8    9    9   10
CONECT   11   18
END
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SMILES for HMDB0245950 (3-Nitrophenylhydrazine)

NNC1=CC(=CC=C1)[N+]([O-])=O
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INCHI for HMDB0245950 (3-Nitrophenylhydrazine)

InChI=1S/C6H7N3O2/c7-8-5-2-1-3-6(4-5)9(10)11/h1-4,8H,7H2
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H7N3O2
Average Molecular Weight153.141
Monoisotopic Molecular Weight153.053826477
IUPAC Name(3-nitrophenyl)hydrazine
Traditional Name(3-nitrophenyl)hydrazine
CAS Registry NumberNot Available
SMILES
NNC1=CC(=CC=C1)[N+]([O-])=O
InChI Identifier
InChI=1S/C6H7N3O2/c7-8-5-2-1-3-6(4-5)9(10)11/h1-4,8H,7H2
InChI KeyJFILLLZWNHOVHV-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
  • Phenylhydrazine
  • 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
  • Hydrazine derivative
  • Organic zwitterion
  • Organic oxide
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic salt
  • 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
logP1.34ALOGPS
logP1.3ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)18.23ChemAxon
pKa (Strongest Basic)4.72ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area81.19 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.09 m³·mol⁻¹ChemAxon
Polarizability14.15 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]+134.91730932474
DeepCCS[M-H]-131.66330932474
DeepCCS[M-2H]-168.47230932474
DeepCCS[M+Na]+143.59530932474
AllCCS[M+H]+133.232859911
AllCCS[M+H-H2O]+128.732859911
AllCCS[M+NH4]+137.432859911
AllCCS[M+Na]+138.632859911
AllCCS[M-H]-127.232859911
AllCCS[M+Na-2H]-128.532859911
AllCCS[M+HCOO]-129.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202212.2822 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.5 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1352.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid422.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid119.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid267.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid94.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid373.1 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 Acid513.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)143.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1005.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid357.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid995.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid346.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid403.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate494.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA305.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water125.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-NitrophenylhydrazineNNC1=CC(=CC=C1)[N+]([O-])=O2844.2Standard polar33892256
3-NitrophenylhydrazineNNC1=CC(=CC=C1)[N+]([O-])=O1893.6Standard non polar33892256
3-NitrophenylhydrazineNNC1=CC(=CC=C1)[N+]([O-])=O1798.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Nitrophenylhydrazine,1TMS,isomer #1C[Si](C)(C)NNC1=CC=CC([N+](=O)[O-])=C11908.3Semi standard non polar33892256
3-Nitrophenylhydrazine,1TMS,isomer #1C[Si](C)(C)NNC1=CC=CC([N+](=O)[O-])=C11728.4Standard non polar33892256
3-Nitrophenylhydrazine,1TMS,isomer #1C[Si](C)(C)NNC1=CC=CC([N+](=O)[O-])=C12332.3Standard polar33892256
3-Nitrophenylhydrazine,1TMS,isomer #2C[Si](C)(C)N(N)C1=CC=CC([N+](=O)[O-])=C11734.3Semi standard non polar33892256
3-Nitrophenylhydrazine,1TMS,isomer #2C[Si](C)(C)N(N)C1=CC=CC([N+](=O)[O-])=C11803.3Standard non polar33892256
3-Nitrophenylhydrazine,1TMS,isomer #2C[Si](C)(C)N(N)C1=CC=CC([N+](=O)[O-])=C12531.3Standard polar33892256
3-Nitrophenylhydrazine,2TMS,isomer #1C[Si](C)(C)N(NC1=CC=CC([N+](=O)[O-])=C1)[Si](C)(C)C1959.9Semi standard non polar33892256
3-Nitrophenylhydrazine,2TMS,isomer #1C[Si](C)(C)N(NC1=CC=CC([N+](=O)[O-])=C1)[Si](C)(C)C1780.4Standard non polar33892256
3-Nitrophenylhydrazine,2TMS,isomer #1C[Si](C)(C)N(NC1=CC=CC([N+](=O)[O-])=C1)[Si](C)(C)C2186.7Standard polar33892256
3-Nitrophenylhydrazine,2TMS,isomer #2C[Si](C)(C)NN(C1=CC=CC([N+](=O)[O-])=C1)[Si](C)(C)C1866.9Semi standard non polar33892256
3-Nitrophenylhydrazine,2TMS,isomer #2C[Si](C)(C)NN(C1=CC=CC([N+](=O)[O-])=C1)[Si](C)(C)C1800.8Standard non polar33892256
3-Nitrophenylhydrazine,2TMS,isomer #2C[Si](C)(C)NN(C1=CC=CC([N+](=O)[O-])=C1)[Si](C)(C)C2042.8Standard polar33892256
3-Nitrophenylhydrazine,3TMS,isomer #1C[Si](C)(C)N(C1=CC=CC([N+](=O)[O-])=C1)N([Si](C)(C)C)[Si](C)(C)C1923.0Semi standard non polar33892256
3-Nitrophenylhydrazine,3TMS,isomer #1C[Si](C)(C)N(C1=CC=CC([N+](=O)[O-])=C1)N([Si](C)(C)C)[Si](C)(C)C1865.3Standard non polar33892256
3-Nitrophenylhydrazine,3TMS,isomer #1C[Si](C)(C)N(C1=CC=CC([N+](=O)[O-])=C1)N([Si](C)(C)C)[Si](C)(C)C1981.6Standard polar33892256
3-Nitrophenylhydrazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC1=CC=CC([N+](=O)[O-])=C12199.3Semi standard non polar33892256
3-Nitrophenylhydrazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC1=CC=CC([N+](=O)[O-])=C11909.3Standard non polar33892256
3-Nitrophenylhydrazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC1=CC=CC([N+](=O)[O-])=C12427.7Standard polar33892256
3-Nitrophenylhydrazine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(N)C1=CC=CC([N+](=O)[O-])=C12006.2Semi standard non polar33892256
3-Nitrophenylhydrazine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(N)C1=CC=CC([N+](=O)[O-])=C11954.6Standard non polar33892256
3-Nitrophenylhydrazine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(N)C1=CC=CC([N+](=O)[O-])=C12578.9Standard polar33892256
3-Nitrophenylhydrazine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(NC1=CC=CC([N+](=O)[O-])=C1)[Si](C)(C)C(C)(C)C2409.6Semi standard non polar33892256
3-Nitrophenylhydrazine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(NC1=CC=CC([N+](=O)[O-])=C1)[Si](C)(C)C(C)(C)C2199.4Standard non polar33892256
3-Nitrophenylhydrazine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(NC1=CC=CC([N+](=O)[O-])=C1)[Si](C)(C)C(C)(C)C2331.2Standard polar33892256
3-Nitrophenylhydrazine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NN(C1=CC=CC([N+](=O)[O-])=C1)[Si](C)(C)C(C)(C)C2369.6Semi standard non polar33892256
3-Nitrophenylhydrazine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NN(C1=CC=CC([N+](=O)[O-])=C1)[Si](C)(C)C(C)(C)C2203.2Standard non polar33892256
3-Nitrophenylhydrazine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NN(C1=CC=CC([N+](=O)[O-])=C1)[Si](C)(C)C(C)(C)C2251.5Standard polar33892256
3-Nitrophenylhydrazine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=CC([N+](=O)[O-])=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2638.2Semi standard non polar33892256
3-Nitrophenylhydrazine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=CC([N+](=O)[O-])=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2508.4Standard non polar33892256
3-Nitrophenylhydrazine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=CC([N+](=O)[O-])=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2260.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Nitrophenylhydrazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0kdr-7900000000-a81aa82c8cfe490c9ef42021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Nitrophenylhydrazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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 NMR1H 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 NMR13C NMR Spectrum (1D, 500 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, 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 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 ID3162410
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3940977
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 ]