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Showing metabocard for 1,2-Benzisoxazole (HMDB0244058)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:15:13 UTC
Update Date2021-09-26 22:51:31 UTC
HMDB IDHMDB0244058
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2-Benzisoxazole
Description1,2-Benzisoxazole, also known as benz(D)isoxazole or indoxazene, belongs to the class of organic compounds known as benzisoxazoles. These are aromatic compounds containing a benzene ring fused to an isoxazole ring. Isoxazole is five-membered ring with three carbon atoms, and an oxygen atom next to a nitrogen atom. Based on a literature review very few articles have been published on 1,2-Benzisoxazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2-benzisoxazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2-Benzisoxazole 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 HMDB0244058 (1,2-Benzisoxazole)


  Mrv0541 05031419042D          

  9 10  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
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3D MOL for HMDB0244058 (1,2-Benzisoxazole)

HMDB0244058
     RDKit          3D
1,2-Benzisoxazole
 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.5166    0.8854    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8517   -0.4484   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265   -1.3603   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -0.9861   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -1.6264   -0.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524   -0.7941    0.0204 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    0.4700    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177    0.3536    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056    1.2967    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847    1.6552    0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955   -0.7828   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631   -2.3996   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349    1.4029    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866    2.3341    0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  8  4  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  7 13  1  0
  9 14  1  0
M  END
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3D SDF for HMDB0244058 (1,2-Benzisoxazole)


  Mrv0541 05031419042D          

  9 10  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244058

> <DATABASE_NAME>
hmdb

> <SMILES>
O1N=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-8-9-7/h1-5H

> <INCHI_KEY>
KTZQTRPPVKQPFO-UHFFFAOYSA-N

> <FORMULA>
C7H5NO

> <MOLECULAR_WEIGHT>
119.1207

> <EXACT_MASS>
119.037113787

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.55689839829239

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-benzoxazole

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.356669096

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.004970617168953

> <JCHEM_POLAR_SURFACE_AREA>
26.03

> <JCHEM_REFRACTIVITY>
33.8277

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzisoxazole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0244058 (1,2-Benzisoxazole)

HMDB0244058
     RDKit          3D
1,2-Benzisoxazole
 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.5166    0.8854    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8517   -0.4484   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265   -1.3603   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -0.9861   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -1.6264   -0.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524   -0.7941    0.0204 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    0.4700    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177    0.3536    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056    1.2967    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847    1.6552    0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955   -0.7828   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631   -2.3996   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349    1.4029    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866    2.3341    0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  8  4  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  7 13  1  0
  9 14  1  0
M  END
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PDB for HMDB0244058 (1,2-Benzisoxazole)

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   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       0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    6                                                       
CONECT    4    2    7                                                       
CONECT    5    6    8                                                       
CONECT    6    3    5    7                                                  
CONECT    7    4    6    9                                                  
CONECT    8    5    9                                                       
CONECT    9    7    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   20    0
END
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3D PDB for HMDB0244058 (1,2-Benzisoxazole)

COMPND    HMDB0244058
HETATM    1  C1  UNL     1      -1.517   0.885   0.019  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.852  -0.448  -0.086  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.827  -1.360  -0.121  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.511  -0.986  -0.055  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.650  -1.626  -0.068  1.00  0.00           O  
HETATM    6  N1  UNL     1       2.652  -0.794   0.020  1.00  0.00           N  
HETATM    7  C5  UNL     1       2.192   0.470   0.097  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.818   0.354   0.049  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.206   1.297   0.086  1.00  0.00           C  
HETATM   10  H1  UNL     1      -2.285   1.655   0.052  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.895  -0.783  -0.140  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.063  -2.400  -0.202  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.735   1.403   0.179  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.087   2.334   0.169  1.00  0.00           H  
CONECT    1    2    2    9   10
CONECT    2    3   11
CONECT    3    4    4   12
CONECT    4    5    8
CONECT    5    6
CONECT    6    7    7
CONECT    7    8   13
CONECT    8    9    9
CONECT    9   14
END
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SMILES for HMDB0244058 (1,2-Benzisoxazole)

O1N=CC2=CC=CC=C12
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INCHI for HMDB0244058 (1,2-Benzisoxazole)

InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-8-9-7/h1-5H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Oxa-2-aza-1H-indeneChEBI
4,5-BenzisoxazoleChEBI
Benz(D)isoxazoleChEBI
BenzisoxazoleChEBI
IndoxazeneChEBI
Chemical FormulaC7H5NO
Average Molecular Weight119.1207
Monoisotopic Molecular Weight119.037113787
IUPAC Name1,2-benzoxazole
Traditional Namebenzisoxazole
CAS Registry NumberNot Available
SMILES
O1N=CC2=CC=CC=C12
InChI Identifier
InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-8-9-7/h1-5H
InChI KeyKTZQTRPPVKQPFO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzisoxazoles. These are aromatic compounds containing a benzene ring fused to an isoxazole ring. Isoxazole is five-membered ring with three carbon atoms, and an oxygen atom next to a nitrogen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzisoxazoles
Sub ClassNot Available
Direct ParentBenzisoxazoles
Alternative Parents
Substituents
  • Benzisoxazole
  • Benzenoid
  • Heteroaromatic compound
  • Isoxazole
  • Azole
  • Oxacycle
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
logP1.58ALOGPS
logP1.36ChemAxon
logS-1.1ALOGPS
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.03 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.83 m³·mol⁻¹ChemAxon
Polarizability11.56 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-156.23730932474
DeepCCS[M+Na]+131.01830932474
AllCCS[M+H]+122.432859911
AllCCS[M+H-H2O]+117.332859911
AllCCS[M+NH4]+127.132859911
AllCCS[M+Na]+128.532859911
AllCCS[M-H]-118.332859911
AllCCS[M+Na-2H]-119.832859911
AllCCS[M+HCOO]-121.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2-BenzisoxazoleO1N=CC2=CC=CC=C121773.5Standard polar33892256
1,2-BenzisoxazoleO1N=CC2=CC=CC=C121075.9Standard non polar33892256
1,2-BenzisoxazoleO1N=CC2=CC=CC=C121072.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Benzisoxazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-2900000000-e489c6283d8bed0aca312021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Benzisoxazole 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 - 1,2-Benzisoxazole 10V, Positive-QTOFsplash10-00di-0900000000-0e7b8f26b3bbd86a97ce2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Benzisoxazole 20V, Positive-QTOFsplash10-00di-0900000000-0e7b8f26b3bbd86a97ce2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Benzisoxazole 40V, Positive-QTOFsplash10-00di-0900000000-89d2adbc1e19d27f46552021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Benzisoxazole 10V, Negative-QTOFsplash10-014i-0900000000-d0736534b1b53c3585ca2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Benzisoxazole 20V, Negative-QTOFsplash10-014i-0900000000-d0736534b1b53c3585ca2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Benzisoxazole 40V, Negative-QTOFsplash10-014i-0900000000-d0736534b1b53c3585ca2021-10-12Wishart 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 ID64227
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBenzisoxazole
METLIN IDNot Available
PubChem Compound71073
PDB IDNot Available
ChEBI ID51554
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 ]