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Showing NP-Card for 4-(hydroxymethyl)benzenediazonium (NP0152452)

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Record Information
Version2.0
Created at2022-09-02 08:55:39 UTC
Updated at2022-09-02 08:55:39 UTC
NP-MRD IDNP0152452
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-(hydroxymethyl)benzenediazonium
Description4-(Hydroxymethyl)benzenediazonium(1+), also known as 4-hmbdi, belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure. 4-(Hydroxymethyl)benzenediazonium(1+) is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 4-(Hydroxymethyl)benzenediazonium(1+) has been detected, but not quantified in, mushrooms. 4-(hydroxymethyl)benzenediazonium is found in Agaricus bisporus. This could make 4-(hydroxymethyl)benzenediazonium(1+) a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0152452 (4-(hydroxymethyl)benzenediazonium)


  Mrv0541 05061306352D          

 10 10  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.7145   -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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  3  0  0  0  0
 10  5  1  0  0  0  0
M  CHG  1   9   1
M  END
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3D MOL for NP0152452 (4-(hydroxymethyl)benzenediazonium)

     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.4421    0.3938    0.2270 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274    0.2529    0.1570 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.9621    0.0758    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549   -1.1541    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209   -1.2992    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496   -0.2212   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353   -0.3747   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8897    0.8767   -0.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384    1.0071   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310    1.1558   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994   -2.0015    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868   -2.2776    0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365   -0.8299    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710   -1.0625   -0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8348    1.4696    0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8668    1.8632   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128    2.1259   -0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3 10  1  0
 10  9  2  0
  3  2  1  0
  2  1  3  0
  9  6  1  0
  8 15  1  0
  7 13  1  0
  7 14  1  0
  5 12  1  0
  4 11  1  0
 10 17  1  0
  9 16  1  0
M  CHG  1   2   1
M  END
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3D SDF for NP0152452 (4-(hydroxymethyl)benzenediazonium)


  Mrv0541 05061306352D          

 10 10  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.7145   -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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  3  0  0  0  0
 10  5  1  0  0  0  0
M  CHG  1   9   1
M  END
> <DATABASE_ID>
NP0152452

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1=CC=C(C=C1)[N+]#N

> <INCHI_IDENTIFIER>
InChI=1S/C7H7N2O/c8-9-7-3-1-6(5-10)2-4-7/h1-4,10H,5H2/q+1

> <INCHI_KEY>
BTKRSPXVXZNYGV-UHFFFAOYSA-N

> <FORMULA>
C7H7N2O

> <MOLECULAR_WEIGHT>
135.1433

> <EXACT_MASS>
135.055837856

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.639263974635734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(hydroxymethyl)benzene-1-diazonium

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.0423895371949206

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.333224581510681

> <JCHEM_PKA_STRONGEST_BASIC>
-3.090447568047229

> <JCHEM_POLAR_SURFACE_AREA>
48.379999999999995

> <JCHEM_REFRACTIVITY>
58.519999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(hydroxymethyl)benzenediazonium

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0152452 (4-(hydroxymethyl)benzenediazonium)

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PDB for NP0152452 (4-(hydroxymethyl)benzenediazonium)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.334   5.390   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+1
HETATM   10  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    3    6                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    7                                                       
CONECT    5    6   10                                                       
CONECT    6    1    2    5                                                  
CONECT    7    3    4    9                                                  
CONECT    8    9                                                            
CONECT    9    7    8                                                       
CONECT   10    5                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0152452 (4-(hydroxymethyl)benzenediazonium)
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SMILES for NP0152452 (4-(hydroxymethyl)benzenediazonium)
OCC1=CC=C(C=C1)[N+]#N
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INCHI for NP0152452 (4-(hydroxymethyl)benzenediazonium)
InChI=1S/C7H7N2O/c8-9-7-3-1-6(5-10)2-4-7/h1-4,10H,5H2/q+1
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View in JSmol
Synonyms
ValueSource
4-(Hydroxymethyl)-benzenediazoniumHMDB
4-(Hydroxymethyl)benzenediazonium ionHMDB
4-(Hydroxymethyl)benzenediazonium sulfateHMDB
4-(Hydroxymethyl)benzenediazonium sulphateHMDB
4-(Hydroxymethyl)benzenediazonium tetrafluoroborateHMDB
4-HmbdiHMDB
4-(Hydroxymethyl)benzenediazonium ion, tetrafluoroborate (1-)HMDB
Chemical FormulaC7H7N2O
Average Mass135.1433 Da
Monoisotopic Mass135.05584 Da
IUPAC Name4-(hydroxymethyl)benzene-1-diazonium
Traditional Name4-(hydroxymethyl)benzenediazonium
CAS Registry NumberNot Available
SMILES
OCC1=CC=C(C=C1)[N+]#N
InChI Identifier
InChI=1S/C7H7N2O/c8-9-7-3-1-6(5-10)2-4-7/h1-4,10H,5H2/q+1
InChI KeyBTKRSPXVXZNYGV-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Agaricus bisporusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzyl alcohols  
Direct ParentBenzyl alcohols  
Alternative Parents
Substituents
  • Benzyl alcohol
    • 

  • Organic diazonium salt
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Aromatic alcohol
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Alcohol
    • 

  • Organic cation
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.69ALOGPS
logP1.04ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)14.33ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area48.38 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity58.52 m³·mol⁻¹ChemAxon
Polarizability13.64 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032593  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010530  
KNApSAcK IDNot Available
Chemspider ID109629  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound122997  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]