Hmdb loader

Showing metabocard for 4-Aminophthalhydrazide (HMDB0246360)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:23:11 UTC
Update Date2021-09-26 22:55:23 UTC
HMDB IDHMDB0246360
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Aminophthalhydrazide
Description4-Aminophthalhydrazide, also known as iso-luminol, belongs to the class of organic compounds known as phthalazinones. Phthalazinones are compounds containing a phthalazine bearing a ketone group. Based on a literature review very few articles have been published on 4-Aminophthalhydrazide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-aminophthalhydrazide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Aminophthalhydrazide 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246360 (4-Aminophthalhydrazide)


  Mrv0541 02231215552D          

 13 14  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 N   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   -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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
  2 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0246360 (4-Aminophthalhydrazide)

HMDB0246360
     RDKit          3D
4-Aminophthalhydrazide
 20 21  0  0  0  0  0  0  0  0999 V2000
    3.2857   -1.0432    0.4216 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138   -0.4118    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106    0.9415   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842    1.5442   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004    0.8286   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266    1.4307   -0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058    2.6729   -0.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482    0.6902   -0.3249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455   -0.6063   -0.0910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5767   -1.2418    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275   -2.4944    0.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3894   -0.5253    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362   -1.1290    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435   -1.5536   -0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968   -1.0242    1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251    1.5192   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828    2.6132   -0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7865    1.1496   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6404   -1.1607   -0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684   -2.2000    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13  2  1  0
 12  5  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  8 18  1  0
  9 19  1  0
 13 20  1  0
M  END
Download

3D SDF for HMDB0246360 (4-Aminophthalhydrazide)


  Mrv0541 02231215552D          

 13 14  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 N   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   -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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
  2 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246360

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC=C2C(=O)NNC(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7N3O2/c9-4-1-2-5-6(3-4)8(13)11-10-7(5)12/h1-3H,9H2,(H,10,12)(H,11,13)

> <INCHI_KEY>
HUDPLKWXRLNSPC-UHFFFAOYSA-N

> <FORMULA>
C8H7N3O2

> <MOLECULAR_WEIGHT>
177.1601

> <EXACT_MASS>
177.053826483

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.457059208028745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-1,2,3,4-tetrahydrophthalazine-1,4-dione

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-0.7135605899999999

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.959844190912985

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.748107382172016

> <JCHEM_PKA_STRONGEST_BASIC>
2.152641460607695

> <JCHEM_POLAR_SURFACE_AREA>
84.22

> <JCHEM_REFRACTIVITY>
47.315200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-aminophthalhydrazide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0246360 (4-Aminophthalhydrazide)

HMDB0246360
     RDKit          3D
4-Aminophthalhydrazide
 20 21  0  0  0  0  0  0  0  0999 V2000
    3.2857   -1.0432    0.4216 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138   -0.4118    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106    0.9415   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842    1.5442   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004    0.8286   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266    1.4307   -0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058    2.6729   -0.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482    0.6902   -0.3249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455   -0.6063   -0.0910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5767   -1.2418    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275   -2.4944    0.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3894   -0.5253    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362   -1.1290    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435   -1.5536   -0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968   -1.0242    1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251    1.5192   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828    2.6132   -0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7865    1.1496   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6404   -1.1607   -0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684   -2.2000    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13  2  1  0
 12  5  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  8 18  1  0
  9 19  1  0
 13 20  1  0
M  END
Download

PDB for HMDB0246360 (4-Aminophthalhydrazide)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.334  -2.310   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    5   13                                                  
CONECT   13   12    2                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
Download

3D PDB for HMDB0246360 (4-Aminophthalhydrazide)

COMPND    HMDB0246360
HETATM    1  N1  UNL     1       3.286  -1.043   0.422  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.014  -0.412   0.219  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.911   0.942  -0.025  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.684   1.544  -0.219  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.500   0.829  -0.179  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.727   1.431  -0.373  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.806   2.673  -0.596  1.00  0.00           O  
HETATM    8  N2  UNL     1      -2.848   0.690  -0.325  1.00  0.00           N  
HETATM    9  N3  UNL     1      -2.745  -0.606  -0.091  1.00  0.00           N  
HETATM   10  C6  UNL     1      -1.577  -1.242   0.105  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.528  -2.494   0.327  1.00  0.00           O  
HETATM   12  C7  UNL     1      -0.389  -0.525   0.065  1.00  0.00           C  
HETATM   13  C8  UNL     1       0.836  -1.129   0.259  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.743  -1.554  -0.364  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.797  -1.024   1.330  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.825   1.519  -0.059  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.583   2.613  -0.413  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.786   1.150  -0.473  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.640  -1.161  -0.059  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.868  -2.200   0.449  1.00  0.00           H  
CONECT    1    2   14   15
CONECT    2    3    3   13
CONECT    3    4   16
CONECT    4    5    5   17
CONECT    5    6   12
CONECT    6    7    7    8
CONECT    8    9   18
CONECT    9   10   19
CONECT   10   11   11   12
CONECT   12   13   13
CONECT   13   20
END
Download

SMILES for HMDB0246360 (4-Aminophthalhydrazide)

NC1=CC=C2C(=O)NNC(=O)C2=C1
Download

INCHI for HMDB0246360 (4-Aminophthalhydrazide)

InChI=1S/C8H7N3O2/c9-4-1-2-5-6(3-4)8(13)11-10-7(5)12/h1-3H,9H2,(H,10,12)(H,11,13)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-AminophthalhydrazideHMDB
Iso-luminolHMDB
Chemical FormulaC8H7N3O2
Average Molecular Weight177.1601
Monoisotopic Molecular Weight177.053826483
IUPAC Name6-amino-1,2,3,4-tetrahydrophthalazine-1,4-dione
Traditional Name4-aminophthalhydrazide
CAS Registry NumberNot Available
SMILES
NC1=CC=C2C(=O)NNC(=O)C2=C1
InChI Identifier
InChI=1S/C8H7N3O2/c9-4-1-2-5-6(3-4)8(13)11-10-7(5)12/h1-3H,9H2,(H,10,12)(H,11,13)
InChI KeyHUDPLKWXRLNSPC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phthalazinones. Phthalazinones are compounds containing a phthalazine bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazanaphthalenes
Sub ClassBenzodiazines
Direct ParentPhthalazinones
Alternative Parents
Substituents
  • Phthalazinone
  • Pyridazinone
  • Pyridazine
  • Benzenoid
  • Heteroaromatic compound
  • Lactam
  • Azacycle
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Primary amine
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP-0.39ALOGPS
logP-0.71ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)13.75ChemAxon
pKa (Strongest Basic)2.15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area84.22 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity47.32 m³·mol⁻¹ChemAxon
Polarizability16.46 ųChemAxon
Number of Rings2ChemAxon
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]+135.09230932474
DeepCCS[M-H]-132.69730932474
DeepCCS[M-2H]-168.03830932474
DeepCCS[M+Na]+143.030932474
AllCCS[M+H]+137.332859911
AllCCS[M+H-H2O]+132.832859911
AllCCS[M+NH4]+141.432859911
AllCCS[M+Na]+142.632859911
AllCCS[M-H]-134.632859911
AllCCS[M+Na-2H]-135.032859911
AllCCS[M+HCOO]-135.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-AminophthalhydrazideNC1=CC=C2C(=O)NNC(=O)C2=C13018.2Standard polar33892256
4-AminophthalhydrazideNC1=CC=C2C(=O)NNC(=O)C2=C12410.5Standard non polar33892256
4-AminophthalhydrazideNC1=CC=C2C(=O)NNC(=O)C2=C12268.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Aminophthalhydrazide,1TMS,isomer #1C[Si](C)(C)NC1=CC=C2C(=O)[NH][NH]C(=O)C2=C12285.2Semi standard non polar33892256
4-Aminophthalhydrazide,1TMS,isomer #1C[Si](C)(C)NC1=CC=C2C(=O)[NH][NH]C(=O)C2=C12357.8Standard non polar33892256
4-Aminophthalhydrazide,1TMS,isomer #1C[Si](C)(C)NC1=CC=C2C(=O)[NH][NH]C(=O)C2=C12966.2Standard polar33892256
4-Aminophthalhydrazide,1TMS,isomer #2C[Si](C)(C)N1[NH]C(=O)C2=CC(N)=CC=C2C1=O2154.5Semi standard non polar33892256
4-Aminophthalhydrazide,1TMS,isomer #2C[Si](C)(C)N1[NH]C(=O)C2=CC(N)=CC=C2C1=O2157.5Standard non polar33892256
4-Aminophthalhydrazide,1TMS,isomer #2C[Si](C)(C)N1[NH]C(=O)C2=CC(N)=CC=C2C1=O3109.6Standard polar33892256
4-Aminophthalhydrazide,1TMS,isomer #3C[Si](C)(C)N1[NH]C(=O)C2=CC=C(N)C=C2C1=O2149.6Semi standard non polar33892256
4-Aminophthalhydrazide,1TMS,isomer #3C[Si](C)(C)N1[NH]C(=O)C2=CC=C(N)C=C2C1=O2150.4Standard non polar33892256
4-Aminophthalhydrazide,1TMS,isomer #3C[Si](C)(C)N1[NH]C(=O)C2=CC=C(N)C=C2C1=O3108.7Standard polar33892256
4-Aminophthalhydrazide,2TMS,isomer #1C[Si](C)(C)N(C1=CC=C2C(=O)[NH][NH]C(=O)C2=C1)[Si](C)(C)C2221.1Semi standard non polar33892256
4-Aminophthalhydrazide,2TMS,isomer #1C[Si](C)(C)N(C1=CC=C2C(=O)[NH][NH]C(=O)C2=C1)[Si](C)(C)C2345.1Standard non polar33892256
4-Aminophthalhydrazide,2TMS,isomer #1C[Si](C)(C)N(C1=CC=C2C(=O)[NH][NH]C(=O)C2=C1)[Si](C)(C)C2791.0Standard polar33892256
4-Aminophthalhydrazide,2TMS,isomer #2C[Si](C)(C)NC1=CC=C2C(=O)N([Si](C)(C)C)[NH]C(=O)C2=C12334.2Semi standard non polar33892256
4-Aminophthalhydrazide,2TMS,isomer #2C[Si](C)(C)NC1=CC=C2C(=O)N([Si](C)(C)C)[NH]C(=O)C2=C12425.9Standard non polar33892256
4-Aminophthalhydrazide,2TMS,isomer #2C[Si](C)(C)NC1=CC=C2C(=O)N([Si](C)(C)C)[NH]C(=O)C2=C12782.2Standard polar33892256
4-Aminophthalhydrazide,2TMS,isomer #3C[Si](C)(C)NC1=CC=C2C(=O)[NH]N([Si](C)(C)C)C(=O)C2=C12342.6Semi standard non polar33892256
4-Aminophthalhydrazide,2TMS,isomer #3C[Si](C)(C)NC1=CC=C2C(=O)[NH]N([Si](C)(C)C)C(=O)C2=C12425.3Standard non polar33892256
4-Aminophthalhydrazide,2TMS,isomer #3C[Si](C)(C)NC1=CC=C2C(=O)[NH]N([Si](C)(C)C)C(=O)C2=C12769.0Standard polar33892256
4-Aminophthalhydrazide,2TMS,isomer #4C[Si](C)(C)N1C(=O)C2=CC=C(N)C=C2C(=O)N1[Si](C)(C)C2204.5Semi standard non polar33892256
4-Aminophthalhydrazide,2TMS,isomer #4C[Si](C)(C)N1C(=O)C2=CC=C(N)C=C2C(=O)N1[Si](C)(C)C2326.4Standard non polar33892256
4-Aminophthalhydrazide,2TMS,isomer #4C[Si](C)(C)N1C(=O)C2=CC=C(N)C=C2C(=O)N1[Si](C)(C)C2927.9Standard polar33892256
4-Aminophthalhydrazide,3TMS,isomer #1C[Si](C)(C)N(C1=CC=C2C(=O)N([Si](C)(C)C)[NH]C(=O)C2=C1)[Si](C)(C)C2257.7Semi standard non polar33892256
4-Aminophthalhydrazide,3TMS,isomer #1C[Si](C)(C)N(C1=CC=C2C(=O)N([Si](C)(C)C)[NH]C(=O)C2=C1)[Si](C)(C)C2406.5Standard non polar33892256
4-Aminophthalhydrazide,3TMS,isomer #1C[Si](C)(C)N(C1=CC=C2C(=O)N([Si](C)(C)C)[NH]C(=O)C2=C1)[Si](C)(C)C2587.2Standard polar33892256
4-Aminophthalhydrazide,3TMS,isomer #2C[Si](C)(C)N(C1=CC=C2C(=O)[NH]N([Si](C)(C)C)C(=O)C2=C1)[Si](C)(C)C2255.6Semi standard non polar33892256
4-Aminophthalhydrazide,3TMS,isomer #2C[Si](C)(C)N(C1=CC=C2C(=O)[NH]N([Si](C)(C)C)C(=O)C2=C1)[Si](C)(C)C2410.9Standard non polar33892256
4-Aminophthalhydrazide,3TMS,isomer #2C[Si](C)(C)N(C1=CC=C2C(=O)[NH]N([Si](C)(C)C)C(=O)C2=C1)[Si](C)(C)C2587.6Standard polar33892256
4-Aminophthalhydrazide,3TMS,isomer #3C[Si](C)(C)NC1=CC=C2C(=O)N([Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=C12318.6Semi standard non polar33892256
4-Aminophthalhydrazide,3TMS,isomer #3C[Si](C)(C)NC1=CC=C2C(=O)N([Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=C12490.9Standard non polar33892256
4-Aminophthalhydrazide,3TMS,isomer #3C[Si](C)(C)NC1=CC=C2C(=O)N([Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=C12566.2Standard polar33892256
4-Aminophthalhydrazide,4TMS,isomer #1C[Si](C)(C)N(C1=CC=C2C(=O)N([Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=C1)[Si](C)(C)C2295.6Semi standard non polar33892256
4-Aminophthalhydrazide,4TMS,isomer #1C[Si](C)(C)N(C1=CC=C2C(=O)N([Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=C1)[Si](C)(C)C2470.3Standard non polar33892256
4-Aminophthalhydrazide,4TMS,isomer #1C[Si](C)(C)N(C1=CC=C2C(=O)N([Si](C)(C)C)N([Si](C)(C)C)C(=O)C2=C1)[Si](C)(C)C2414.4Standard polar33892256
4-Aminophthalhydrazide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C2C(=O)[NH][NH]C(=O)C2=C12536.4Semi standard non polar33892256
4-Aminophthalhydrazide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C2C(=O)[NH][NH]C(=O)C2=C12559.9Standard non polar33892256
4-Aminophthalhydrazide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C2C(=O)[NH][NH]C(=O)C2=C13016.6Standard polar33892256
4-Aminophthalhydrazide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1[NH]C(=O)C2=CC(N)=CC=C2C1=O2381.4Semi standard non polar33892256
4-Aminophthalhydrazide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1[NH]C(=O)C2=CC(N)=CC=C2C1=O2384.5Standard non polar33892256
4-Aminophthalhydrazide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1[NH]C(=O)C2=CC(N)=CC=C2C1=O3090.7Standard polar33892256
4-Aminophthalhydrazide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1[NH]C(=O)C2=CC=C(N)C=C2C1=O2378.3Semi standard non polar33892256
4-Aminophthalhydrazide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1[NH]C(=O)C2=CC=C(N)C=C2C1=O2378.7Standard non polar33892256
4-Aminophthalhydrazide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1[NH]C(=O)C2=CC=C(N)C=C2C1=O3090.1Standard polar33892256
4-Aminophthalhydrazide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C2C(=O)[NH][NH]C(=O)C2=C1)[Si](C)(C)C(C)(C)C2722.4Semi standard non polar33892256
4-Aminophthalhydrazide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C2C(=O)[NH][NH]C(=O)C2=C1)[Si](C)(C)C(C)(C)C2769.8Standard non polar33892256
4-Aminophthalhydrazide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C2C(=O)[NH][NH]C(=O)C2=C1)[Si](C)(C)C(C)(C)C2861.7Standard polar33892256
4-Aminophthalhydrazide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)[NH]C(=O)C2=C12759.3Semi standard non polar33892256
4-Aminophthalhydrazide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)[NH]C(=O)C2=C12803.6Standard non polar33892256
4-Aminophthalhydrazide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)[NH]C(=O)C2=C12822.6Standard polar33892256
4-Aminophthalhydrazide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC=C2C(=O)[NH]N([Si](C)(C)C(C)(C)C)C(=O)C2=C12776.5Semi standard non polar33892256
4-Aminophthalhydrazide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC=C2C(=O)[NH]N([Si](C)(C)C(C)(C)C)C(=O)C2=C12806.9Standard non polar33892256
4-Aminophthalhydrazide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC=C2C(=O)[NH]N([Si](C)(C)C(C)(C)C)C(=O)C2=C12811.0Standard polar33892256
4-Aminophthalhydrazide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(=O)C2=CC=C(N)C=C2C(=O)N1[Si](C)(C)C(C)(C)C2567.0Semi standard non polar33892256
4-Aminophthalhydrazide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(=O)C2=CC=C(N)C=C2C(=O)N1[Si](C)(C)C(C)(C)C2733.1Standard non polar33892256
4-Aminophthalhydrazide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(=O)C2=CC=C(N)C=C2C(=O)N1[Si](C)(C)C(C)(C)C2876.9Standard polar33892256
4-Aminophthalhydrazide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)[NH]C(=O)C2=C1)[Si](C)(C)C(C)(C)C2925.3Semi standard non polar33892256
4-Aminophthalhydrazide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)[NH]C(=O)C2=C1)[Si](C)(C)C(C)(C)C3003.9Standard non polar33892256
4-Aminophthalhydrazide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)[NH]C(=O)C2=C1)[Si](C)(C)C(C)(C)C2779.3Standard polar33892256
4-Aminophthalhydrazide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=CC=C2C(=O)[NH]N([Si](C)(C)C(C)(C)C)C(=O)C2=C1)[Si](C)(C)C(C)(C)C2929.0Semi standard non polar33892256
4-Aminophthalhydrazide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=CC=C2C(=O)[NH]N([Si](C)(C)C(C)(C)C)C(=O)C2=C1)[Si](C)(C)C(C)(C)C3005.8Standard non polar33892256
4-Aminophthalhydrazide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=CC=C2C(=O)[NH]N([Si](C)(C)C(C)(C)C)C(=O)C2=C1)[Si](C)(C)C(C)(C)C2778.2Standard polar33892256
4-Aminophthalhydrazide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=C12955.2Semi standard non polar33892256
4-Aminophthalhydrazide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=C13037.1Standard non polar33892256
4-Aminophthalhydrazide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=C12771.9Standard polar33892256
4-Aminophthalhydrazide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=C1)[Si](C)(C)C(C)(C)C3111.9Semi standard non polar33892256
4-Aminophthalhydrazide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=C1)[Si](C)(C)C(C)(C)C3222.2Standard non polar33892256
4-Aminophthalhydrazide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C2C(=O)N([Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2=C1)[Si](C)(C)C(C)(C)C2747.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Aminophthalhydrazide GC-MS (Non-derivatized) - 70eV, Positivesplash10-006t-0900000000-e1ce0d3851888c07150d2017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Aminophthalhydrazide 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 - 4-Aminophthalhydrazide 10V, Positive-QTOFsplash10-01t9-0900000000-df441744d0d60c959e6e2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Aminophthalhydrazide 20V, Positive-QTOFsplash10-03fr-0900000000-5da69d08e1c140aacc6d2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Aminophthalhydrazide 40V, Positive-QTOFsplash10-03xr-7900000000-10a620c6ca9a0dda7fb12017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Aminophthalhydrazide 10V, Negative-QTOFsplash10-004i-0900000000-6d2f3604c7a7dea5d4cf2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Aminophthalhydrazide 20V, Negative-QTOFsplash10-056r-0900000000-e0803703c594c83a1afd2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Aminophthalhydrazide 40V, Negative-QTOFsplash10-0007-5900000000-d7abaa2b9f55b3fd46f52017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Aminophthalhydrazide 10V, Positive-QTOFsplash10-004i-0900000000-99ab34fba94772d3317c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Aminophthalhydrazide 20V, Positive-QTOFsplash10-004i-1900000000-ff53294d4898a5740af72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Aminophthalhydrazide 40V, Positive-QTOFsplash10-0006-9300000000-c31df24a434a3f9c7e072021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Aminophthalhydrazide 10V, Negative-QTOFsplash10-004i-0900000000-b468bea86a9f6460f9a42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Aminophthalhydrazide 20V, Negative-QTOFsplash10-004i-1900000000-e8ff229ab2f70ef6c5fd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Aminophthalhydrazide 40V, Negative-QTOFsplash10-00kf-9700000000-3c2b6ba443a5120ea6a02021-10-12Wishart 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 NMR1H NMR Spectrum (1D, 400 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, 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 NMR1H NMR Spectrum (1D, 600 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 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 IDDB02041
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID85732
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkLuminol
METLIN IDNot Available
PubChem Compound95014
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 ]