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Showing metabocard for 4-Hydroxybenzohydrazide (HMDB0246451)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:28:13 UTC
Update Date2021-09-26 22:55:32 UTC
HMDB IDHMDB0246451
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Hydroxybenzohydrazide
Description4-Hydroxybenzohydrazide belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring. Based on a literature review a significant number of articles have been published on 4-Hydroxybenzohydrazide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-hydroxybenzohydrazide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Hydroxybenzohydrazide 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 HMDB0246451 (4-Hydroxybenzohydrazide)


  Mrv1652309112101282D          

 11 11  0  0  0  0            999 V2000
    1.4289    0.8250    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
    0.7145   -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
    0.7145    2.0625    0.0000 C   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
   -0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    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  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
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3D MOL for HMDB0246451 (4-Hydroxybenzohydrazide)

HMDB0246451
     RDKit          3D
4-Hydroxybenzohydrazide
 19 19  0  0  0  0  0  0  0  0999 V2000
   -3.8509   -0.0764   -0.6329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737    0.1485   -0.7449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239   -0.2850    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -0.8638    1.2905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600   -0.0959    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853   -0.5611    1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539   -0.4070    1.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    0.2213    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9599    0.3872    0.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532    0.6829   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621    0.5243   -0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3632    0.7379   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0925   -0.9774   -0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922    0.6206   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625   -1.0572    2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334   -0.7615    2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905   -0.3033   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030    1.1725   -1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1120    0.8936   -1.6301 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
M  END
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3D SDF for HMDB0246451 (4-Hydroxybenzohydrazide)


  Mrv1652309112101282D          

 11 11  0  0  0  0            999 V2000
    1.4289    0.8250    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
    0.7145   -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
    0.7145    2.0625    0.0000 C   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
   -0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    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  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246451

> <DATABASE_NAME>
hmdb

> <SMILES>
NNC(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2O2/c8-9-7(11)5-1-3-6(10)4-2-5/h1-4,10H,8H2,(H,9,11)

> <INCHI_KEY>
ZMZGIVVRBMFZSG-UHFFFAOYSA-N

> <FORMULA>
C7H8N2O2

> <MOLECULAR_WEIGHT>
152.153

> <EXACT_MASS>
152.058577506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.860468787275934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxybenzohydrazide

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
0.22384509566666655

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.45998329111774

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.406350379598845

> <JCHEM_PKA_STRONGEST_BASIC>
2.8420303781817853

> <JCHEM_POLAR_SURFACE_AREA>
75.35000000000001

> <JCHEM_REFRACTIVITY>
41.601400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzoylhydrazine, P-hydroxy

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0246451 (4-Hydroxybenzohydrazide)

HMDB0246451
     RDKit          3D
4-Hydroxybenzohydrazide
 19 19  0  0  0  0  0  0  0  0999 V2000
   -3.8509   -0.0764   -0.6329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737    0.1485   -0.7449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239   -0.2850    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -0.8638    1.2905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600   -0.0959    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853   -0.5611    1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539   -0.4070    1.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    0.2213    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9599    0.3872    0.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532    0.6829   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621    0.5243   -0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3632    0.7379   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0925   -0.9774   -0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922    0.6206   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625   -1.0572    2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334   -0.7615    2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905   -0.3033   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030    1.1725   -1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1120    0.8936   -1.6301 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
M  END
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PDB for HMDB0246451 (4-Hydroxybenzohydrazide)

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   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   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  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      -0.000   4.620   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      -0.000   6.160   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9                                                            
CONECT   11    3                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0246451 (4-Hydroxybenzohydrazide)

COMPND    HMDB0246451
HETATM    1  N1  UNL     1      -3.851  -0.076  -0.633  1.00  0.00           N  
HETATM    2  N2  UNL     1      -2.474   0.148  -0.745  1.00  0.00           N  
HETATM    3  C1  UNL     1      -1.624  -0.285   0.291  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.132  -0.864   1.290  1.00  0.00           O  
HETATM    5  C2  UNL     1      -0.160  -0.096   0.269  1.00  0.00           C  
HETATM    6  C3  UNL     1       0.585  -0.561   1.341  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.954  -0.407   1.364  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.597   0.221   0.302  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.960   0.387   0.300  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.853   0.683  -0.764  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.462   0.524  -0.783  1.00  0.00           C  
HETATM   12  H1  UNL     1      -4.363   0.738  -0.238  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.093  -0.977  -0.205  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.092   0.621  -1.567  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.063  -1.057   2.177  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.533  -0.762   2.184  1.00  0.00           H  
HETATM   17  H6  UNL     1       4.591  -0.303  -0.092  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.303   1.172  -1.603  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.112   0.894  -1.630  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3   14
CONECT    3    4    4    5
CONECT    5    6    6   11
CONECT    6    7   15
CONECT    7    8    8   16
CONECT    8    9   10
CONECT    9   17
CONECT   10   11   11   18
CONECT   11   19
END
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SMILES for HMDB0246451 (4-Hydroxybenzohydrazide)

NNC(=O)C1=CC=C(O)C=C1
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INCHI for HMDB0246451 (4-Hydroxybenzohydrazide)

InChI=1S/C7H8N2O2/c8-9-7(11)5-1-3-6(10)4-2-5/h1-4,10H,8H2,(H,9,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Hydroxybenzoic acid hydrazideMeSH
4-HydroxybenzoylhydrazineMeSH
Para-hydroxybenzoic acid hydrazideMeSH
Chemical FormulaC7H8N2O2
Average Molecular Weight152.153
Monoisotopic Molecular Weight152.058577506
IUPAC Name4-hydroxybenzohydrazide
Traditional Namebenzoylhydrazine, P-hydroxy
CAS Registry NumberNot Available
SMILES
NNC(=O)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C7H8N2O2/c8-9-7(11)5-1-3-6(10)4-2-5/h1-4,10H,8H2,(H,9,11)
InChI KeyZMZGIVVRBMFZSG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acids and derivatives
Alternative Parents
Substituents
  • Benzoic acid or derivatives
  • Benzoyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Carboxylic acid hydrazide
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • 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
logP0.12ALOGPS
logP0.22ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)8.41ChemAxon
pKa (Strongest Basic)2.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area75.35 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.6 m³·mol⁻¹ChemAxon
Polarizability14.86 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]+132.49530932474
DeepCCS[M-H]-128.66830932474
DeepCCS[M-2H]-166.31630932474
DeepCCS[M+Na]+141.85430932474
AllCCS[M+H]+136.732859911
AllCCS[M+H-H2O]+132.532859911
AllCCS[M+NH4]+140.632859911
AllCCS[M+Na]+141.832859911
AllCCS[M-H]-130.632859911
AllCCS[M+Na-2H]-132.232859911
AllCCS[M+HCOO]-134.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-HydroxybenzohydrazideNNC(=O)C1=CC=C(O)C=C13028.8Standard polar33892256
4-HydroxybenzohydrazideNNC(=O)C1=CC=C(O)C=C11799.4Standard non polar33892256
4-HydroxybenzohydrazideNNC(=O)C1=CC=C(O)C=C11857.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Hydroxybenzohydrazide,2TMS,isomer #1C[Si](C)(C)NNC(=O)C1=CC=C(O[Si](C)(C)C)C=C12019.7Semi standard non polar33892256
4-Hydroxybenzohydrazide,2TMS,isomer #1C[Si](C)(C)NNC(=O)C1=CC=C(O[Si](C)(C)C)C=C11990.2Standard non polar33892256
4-Hydroxybenzohydrazide,2TMS,isomer #1C[Si](C)(C)NNC(=O)C1=CC=C(O[Si](C)(C)C)C=C12211.2Standard polar33892256
4-Hydroxybenzohydrazide,2TMS,isomer #2C[Si](C)(C)OC1=CC=C(C(=O)N(N)[Si](C)(C)C)C=C11863.3Semi standard non polar33892256
4-Hydroxybenzohydrazide,2TMS,isomer #2C[Si](C)(C)OC1=CC=C(C(=O)N(N)[Si](C)(C)C)C=C11951.6Standard non polar33892256
4-Hydroxybenzohydrazide,2TMS,isomer #2C[Si](C)(C)OC1=CC=C(C(=O)N(N)[Si](C)(C)C)C=C12505.6Standard polar33892256
4-Hydroxybenzohydrazide,2TMS,isomer #3C[Si](C)(C)N(NC(=O)C1=CC=C(O)C=C1)[Si](C)(C)C2067.8Semi standard non polar33892256
4-Hydroxybenzohydrazide,2TMS,isomer #3C[Si](C)(C)N(NC(=O)C1=CC=C(O)C=C1)[Si](C)(C)C2091.1Standard non polar33892256
4-Hydroxybenzohydrazide,2TMS,isomer #3C[Si](C)(C)N(NC(=O)C1=CC=C(O)C=C1)[Si](C)(C)C2364.9Standard polar33892256
4-Hydroxybenzohydrazide,2TMS,isomer #4C[Si](C)(C)NN(C(=O)C1=CC=C(O)C=C1)[Si](C)(C)C1938.2Semi standard non polar33892256
4-Hydroxybenzohydrazide,2TMS,isomer #4C[Si](C)(C)NN(C(=O)C1=CC=C(O)C=C1)[Si](C)(C)C2008.6Standard non polar33892256
4-Hydroxybenzohydrazide,2TMS,isomer #4C[Si](C)(C)NN(C(=O)C1=CC=C(O)C=C1)[Si](C)(C)C2220.4Standard polar33892256
4-Hydroxybenzohydrazide,3TMS,isomer #1C[Si](C)(C)OC1=CC=C(C(=O)NN([Si](C)(C)C)[Si](C)(C)C)C=C12121.4Semi standard non polar33892256
4-Hydroxybenzohydrazide,3TMS,isomer #1C[Si](C)(C)OC1=CC=C(C(=O)NN([Si](C)(C)C)[Si](C)(C)C)C=C12065.2Standard non polar33892256
4-Hydroxybenzohydrazide,3TMS,isomer #1C[Si](C)(C)OC1=CC=C(C(=O)NN([Si](C)(C)C)[Si](C)(C)C)C=C12138.1Standard polar33892256
4-Hydroxybenzohydrazide,3TMS,isomer #2C[Si](C)(C)NN(C(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C1892.2Semi standard non polar33892256
4-Hydroxybenzohydrazide,3TMS,isomer #2C[Si](C)(C)NN(C(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C1953.9Standard non polar33892256
4-Hydroxybenzohydrazide,3TMS,isomer #2C[Si](C)(C)NN(C(=O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C2023.6Standard polar33892256
4-Hydroxybenzohydrazide,3TMS,isomer #3C[Si](C)(C)N(C(=O)C1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C2044.5Semi standard non polar33892256
4-Hydroxybenzohydrazide,3TMS,isomer #3C[Si](C)(C)N(C(=O)C1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C2122.5Standard non polar33892256
4-Hydroxybenzohydrazide,3TMS,isomer #3C[Si](C)(C)N(C(=O)C1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C2127.5Standard polar33892256
4-Hydroxybenzohydrazide,4TMS,isomer #1C[Si](C)(C)OC1=CC=C(C(=O)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C12021.2Semi standard non polar33892256
4-Hydroxybenzohydrazide,4TMS,isomer #1C[Si](C)(C)OC1=CC=C(C(=O)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C12047.6Standard non polar33892256
4-Hydroxybenzohydrazide,4TMS,isomer #1C[Si](C)(C)OC1=CC=C(C(=O)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C11970.8Standard polar33892256
4-Hydroxybenzohydrazide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C12565.8Semi standard non polar33892256
4-Hydroxybenzohydrazide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C12439.4Standard non polar33892256
4-Hydroxybenzohydrazide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C12395.5Standard polar33892256
4-Hydroxybenzohydrazide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)N(N)[Si](C)(C)C(C)(C)C)C=C12372.8Semi standard non polar33892256
4-Hydroxybenzohydrazide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)N(N)[Si](C)(C)C(C)(C)C)C=C12393.8Standard non polar33892256
4-Hydroxybenzohydrazide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)N(N)[Si](C)(C)C(C)(C)C)C=C12648.0Standard polar33892256
4-Hydroxybenzohydrazide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(NC(=O)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C2514.7Semi standard non polar33892256
4-Hydroxybenzohydrazide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(NC(=O)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C2479.9Standard non polar33892256
4-Hydroxybenzohydrazide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(NC(=O)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C2437.8Standard polar33892256
4-Hydroxybenzohydrazide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NN(C(=O)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C2434.2Semi standard non polar33892256
4-Hydroxybenzohydrazide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NN(C(=O)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C2440.7Standard non polar33892256
4-Hydroxybenzohydrazide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NN(C(=O)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C2359.2Standard polar33892256
4-Hydroxybenzohydrazide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12793.2Semi standard non polar33892256
4-Hydroxybenzohydrazide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12664.0Standard non polar33892256
4-Hydroxybenzohydrazide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12449.4Standard polar33892256
4-Hydroxybenzohydrazide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NN(C(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C2653.6Semi standard non polar33892256
4-Hydroxybenzohydrazide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NN(C(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C2576.9Standard non polar33892256
4-Hydroxybenzohydrazide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NN(C(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C2398.8Standard polar33892256
4-Hydroxybenzohydrazide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2692.3Semi standard non polar33892256
4-Hydroxybenzohydrazide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2718.9Standard non polar33892256
4-Hydroxybenzohydrazide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2389.8Standard polar33892256
4-Hydroxybenzohydrazide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12933.8Semi standard non polar33892256
4-Hydroxybenzohydrazide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12829.3Standard non polar33892256
4-Hydroxybenzohydrazide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12405.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxybenzohydrazide GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-0900000000-7c2d5d656ac3d26bb1f92021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxybenzohydrazide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxybenzohydrazide GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxybenzohydrazide GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxybenzohydrazide GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxybenzohydrazide GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxybenzohydrazide GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxybenzohydrazide GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzohydrazide 10V, Positive-QTOFsplash10-0fk9-1900000000-0808f6895f2336d6d8d22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzohydrazide 20V, Positive-QTOFsplash10-00di-3900000000-137690650329c63ae7472021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzohydrazide 40V, Positive-QTOFsplash10-014i-9100000000-7daa43aa11fcc16f2fe22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzohydrazide 10V, Negative-QTOFsplash10-0udl-5900000000-35b98178a2ae381952f22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzohydrazide 20V, Negative-QTOFsplash10-0006-9000000000-4cfbaa0d28debfcb4f352021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxybenzohydrazide 40V, Negative-QTOFsplash10-0006-9300000000-eb86bb75a0cd358ae11e2021-10-12Wishart 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 NMR1H NMR Spectrum (1D, 200 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 NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D 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 NMR13C NMR Spectrum (1D, 800 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, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID1679
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1742
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 ]