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Showing metabocard for 1-Acetyl-2-phenylhydrazine (HMDB0243811)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:02:17 UTC
Update Date2021-09-26 22:51:06 UTC
HMDB IDHMDB0243811
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Acetyl-2-phenylhydrazine
Description1-Acetyl-2-phenylhydrazine, also known as acetic acid n'-phenyl-hydrazide or N-phenylethanehydrazonate, belongs to the class of organic compounds known as phenylhydrazines. Phenylhydrazines are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl group. Based on a literature review a significant number of articles have been published on 1-Acetyl-2-phenylhydrazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-acetyl-2-phenylhydrazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Acetyl-2-phenylhydrazine 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 HMDB0243811 (1-Acetyl-2-phenylhydrazine)


  Mrv1572004221602592D          

 11 11  0  0  0  0            999 V2000
   -0.7145    3.7125    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
    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
    0.0000    3.3000    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    2.4750    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
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
  9 10  1  4  0  0  0
 11  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0243811 (1-Acetyl-2-phenylhydrazine)

HMDB0243811
     RDKit          3D
1-Acetyl-2-phenylhydrazine
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.2910    0.3069    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6229    0.1397   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703    0.3670   -1.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023   -0.2261   -0.6827 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643   -0.5057    0.3762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166   -0.2569    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286   -0.9791   -0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8793   -0.7550   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5189    0.1948   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8297    0.9278    0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593    0.6790    0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494    1.2525    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071    0.2857    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337   -0.5190    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549   -0.2933   -2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127   -0.8859    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0078   -1.7020   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4738   -1.2940   -1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5768    0.3695   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3208    1.6664    1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971    1.2276    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
M  END
Download

3D SDF for HMDB0243811 (1-Acetyl-2-phenylhydrazine)


  Mrv1572004221602592D          

 11 11  0  0  0  0            999 V2000
   -0.7145    3.7125    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
    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
    0.0000    3.3000    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    2.4750    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
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
  9 10  1  4  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243811

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)=NNC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N2O/c1-7(11)9-10-8-5-3-2-4-6-8/h2-6,10H,1H3,(H,9,11)

> <INCHI_KEY>
UICBCXONCUFSOI-UHFFFAOYSA-N

> <FORMULA>
C8H10N2O

> <MOLECULAR_WEIGHT>
150.181

> <EXACT_MASS>
150.07931295

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.099088256185457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-phenylethanehydrazonic acid

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
1.891518877

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.160803454828004

> <JCHEM_PKA_STRONGEST_BASIC>
3.67445262198488

> <JCHEM_POLAR_SURFACE_AREA>
44.620000000000005

> <JCHEM_REFRACTIVITY>
44.6682

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-phenylethanehydrazonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0243811 (1-Acetyl-2-phenylhydrazine)

HMDB0243811
     RDKit          3D
1-Acetyl-2-phenylhydrazine
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.2910    0.3069    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6229    0.1397   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703    0.3670   -1.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023   -0.2261   -0.6827 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643   -0.5057    0.3762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166   -0.2569    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286   -0.9791   -0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8793   -0.7550   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5189    0.1948   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8297    0.9278    0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593    0.6790    0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494    1.2525    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071    0.2857    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337   -0.5190    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549   -0.2933   -2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127   -0.8859    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0078   -1.7020   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4738   -1.2940   -1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5768    0.3695   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3208    1.6664    1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971    1.2276    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
M  END
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PDB for HMDB0243811 (1-Acetyl-2-phenylhydrazine)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -1.334   6.930   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       2.667   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    8                                                       
CONECT    6    4    8                                                       
CONECT    7    1    9   11                                                  
CONECT    8    5    6   10                                                  
CONECT    9    7   10                                                       
CONECT   10    8    9                                                       
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0243811 (1-Acetyl-2-phenylhydrazine)

COMPND    HMDB0243811
HETATM    1  C1  UNL     1       3.291   0.307   0.668  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.623   0.140  -0.643  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.270   0.367  -1.831  1.00  0.00           O  
HETATM    4  N1  UNL     1       1.402  -0.226  -0.683  1.00  0.00           N  
HETATM    5  N2  UNL     1       0.564  -0.506   0.376  1.00  0.00           N  
HETATM    6  C3  UNL     1      -0.817  -0.257   0.212  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.529  -0.979  -0.736  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.879  -0.755  -0.905  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.519   0.195  -0.120  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.830   0.928   0.833  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.459   0.679   0.981  1.00  0.00           C  
HETATM   12  H1  UNL     1       2.949   1.253   1.112  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.407   0.286   0.544  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.034  -0.519   1.360  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.855  -0.293  -2.324  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.913  -0.886   1.278  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.008  -1.702  -1.326  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.474  -1.294  -1.636  1.00  0.00           H  
HETATM   19  H8  UNL     1      -4.577   0.370  -0.253  1.00  0.00           H  
HETATM   20  H9  UNL     1      -3.321   1.666   1.449  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.897   1.228   1.710  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4    4
CONECT    3   15
CONECT    4    5
CONECT    5    6   16
CONECT    6    7    7   11
CONECT    7    8   17
CONECT    8    9    9   18
CONECT    9   10   19
CONECT   10   11   11   20
CONECT   11   21
END
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SMILES for HMDB0243811 (1-Acetyl-2-phenylhydrazine)

CC(O)=NNC1=CC=CC=C1
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INCHI for HMDB0243811 (1-Acetyl-2-phenylhydrazine)

InChI=1S/C8H10N2O/c1-7(11)9-10-8-5-3-2-4-6-8/h2-6,10H,1H3,(H,9,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N(1)-AcetylphenylhydrazineHMDB
AcetylphenylhydrazineHMDB
beta-AcetylphenylhydrazineHMDB
Acetic acid n'-phenyl-hydrazideHMDB
Acetate n'-phenyl-hydrazideHMDB
N-PhenylethanehydrazonateHMDB
1-Acetyl-2-phenylhydrazineMeSH
Chemical FormulaC8H10N2O
Average Molecular Weight150.181
Monoisotopic Molecular Weight150.07931295
IUPAC NameN-phenylethanehydrazonic acid
Traditional NameN-phenylethanehydrazonic acid
CAS Registry NumberNot Available
SMILES
CC(O)=NNC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H10N2O/c1-7(11)9-10-8-5-3-2-4-6-8/h2-6,10H,1H3,(H,9,11)
InChI KeyUICBCXONCUFSOI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylhydrazines. Phenylhydrazines are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylhydrazines
Direct ParentPhenylhydrazines
Alternative Parents
Substituents
  • Phenylhydrazine
  • Acetamide
  • Carboxylic acid hydrazide
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
logP1.86ALOGPS
logP1.89ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)6.16ChemAxon
pKa (Strongest Basic)3.67ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area44.62 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.67 m³·mol⁻¹ChemAxon
Polarizability16.1 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]+130.27730932474
DeepCCS[M-H]-126.68930932474
DeepCCS[M-2H]-163.92230932474
DeepCCS[M+Na]+139.39730932474
AllCCS[M+H]+132.932859911
AllCCS[M+H-H2O]+128.432859911
AllCCS[M+NH4]+137.032859911
AllCCS[M+Na]+138.232859911
AllCCS[M-H]-132.132859911
AllCCS[M+Na-2H]-133.632859911
AllCCS[M+HCOO]-135.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Acetyl-2-phenylhydrazineCC(O)=NNC1=CC=CC=C12157.2Standard polar33892256
1-Acetyl-2-phenylhydrazineCC(O)=NNC1=CC=CC=C11583.2Standard non polar33892256
1-Acetyl-2-phenylhydrazineCC(O)=NNC1=CC=CC=C11530.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Acetyl-2-phenylhydrazine,2TMS,isomer #1CC(=NN(C1=CC=CC=C1)[Si](C)(C)C)O[Si](C)(C)C1561.5Semi standard non polar33892256
1-Acetyl-2-phenylhydrazine,2TMS,isomer #1CC(=NN(C1=CC=CC=C1)[Si](C)(C)C)O[Si](C)(C)C1586.1Standard non polar33892256
1-Acetyl-2-phenylhydrazine,2TMS,isomer #1CC(=NN(C1=CC=CC=C1)[Si](C)(C)C)O[Si](C)(C)C1890.8Standard polar33892256
1-Acetyl-2-phenylhydrazine,2TBDMS,isomer #1CC(=NN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1961.1Semi standard non polar33892256
1-Acetyl-2-phenylhydrazine,2TBDMS,isomer #1CC(=NN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2005.2Standard non polar33892256
1-Acetyl-2-phenylhydrazine,2TBDMS,isomer #1CC(=NN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2135.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Acetyl-2-phenylhydrazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pbc-5900000000-12e62ce69f44a8196e8a2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Acetyl-2-phenylhydrazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Acetyl-2-phenylhydrazine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Acetyl-2-phenylhydrazine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Acetyl-2-phenylhydrazine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Acetyl-2-phenylhydrazine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Acetyl-2-phenylhydrazine 10V, Positive-QTOFsplash10-0udi-1900000000-c3b860f4794bb93bb9972016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Acetyl-2-phenylhydrazine 20V, Positive-QTOFsplash10-0a4i-2900000000-1e59c7f973d2a38d13ff2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Acetyl-2-phenylhydrazine 40V, Positive-QTOFsplash10-0aou-9300000000-d9312130d6deea0cbf1a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Acetyl-2-phenylhydrazine 10V, Negative-QTOFsplash10-0002-2900000000-4296e6c7b17210de51c72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Acetyl-2-phenylhydrazine 20V, Negative-QTOFsplash10-0a4i-2900000000-fd2a69cc49fb286817412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Acetyl-2-phenylhydrazine 40V, Negative-QTOFsplash10-0006-9000000000-522b96090bbc1e6224592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Acetyl-2-phenylhydrazine 10V, Positive-QTOFsplash10-0002-9100000000-7c8687ea639c9243f1042021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Acetyl-2-phenylhydrazine 20V, Positive-QTOFsplash10-0560-4900000000-599c4f61ec8867a2fedb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Acetyl-2-phenylhydrazine 40V, Positive-QTOFsplash10-00or-9000000000-c4a4a9545241e0901e7d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Acetyl-2-phenylhydrazine 10V, Negative-QTOFsplash10-0005-4900000000-334e0fe878a8e83184ff2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Acetyl-2-phenylhydrazine 20V, Negative-QTOFsplash10-0006-9000000000-93ac205e2ef9edab08472021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Acetyl-2-phenylhydrazine 40V, Negative-QTOFsplash10-054o-9200000000-0dd9af017a0317cd36e12021-10-12Wishart LabView 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 ID7951
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8247
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 ]