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Showing metabocard for 1,2-Benzisothiazole (HMDB0244057)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:15:09 UTC
Update Date2021-09-26 22:51:31 UTC
HMDB IDHMDB0244057
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2-Benzisothiazole
Description1,2-Benzisothiazole belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). Based on a literature review a significant number of articles have been published on 1,2-Benzisothiazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2-benzisothiazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2-Benzisothiazole 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 HMDB0244057 (1,2-Benzisothiazole)


  Mrv1652309102123152D          

  9 10  0  0  0  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    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
    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
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    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    0.8555    0.0000 S   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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
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3D MOL for HMDB0244057 (1,2-Benzisothiazole)

HMDB0244057
     RDKit          3D
1,2-Benzisothiazole
 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.5199   -0.8329   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146    0.4776   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8915    1.4152    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479    0.9958    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449    1.8067    0.0652 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9716    0.4770    0.0350 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526   -0.5696   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174   -0.3145   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222   -1.2645   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3390   -1.5699   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9252    0.8103    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908    2.4745    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199   -1.5878   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511   -2.3181   -0.0660 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
Download

3D SDF for HMDB0244057 (1,2-Benzisothiazole)


  Mrv1652309102123152D          

  9 10  0  0  0  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    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
    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
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    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    0.8555    0.0000 S   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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244057

> <DATABASE_NAME>
hmdb

> <SMILES>
S1N=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NS/c1-2-4-7-6(3-1)5-8-9-7/h1-5H

> <INCHI_KEY>
CSNIZNHTOVFARY-UHFFFAOYSA-N

> <FORMULA>
C7H5NS

> <MOLECULAR_WEIGHT>
135.18

> <EXACT_MASS>
135.014270339

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
13.559471441982552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-benzothiazole

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
2.0384421213333335

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.3495315303828102

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
38.2333

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-benzisothiazole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0244057 (1,2-Benzisothiazole)

HMDB0244057
     RDKit          3D
1,2-Benzisothiazole
 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.5199   -0.8329   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146    0.4776   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8915    1.4152    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479    0.9958    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449    1.8067    0.0652 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9716    0.4770    0.0350 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526   -0.5696   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174   -0.3145   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222   -1.2645   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3390   -1.5699   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9252    0.8103    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908    2.4745    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199   -1.5878   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511   -2.3181   -0.0660 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 HMDB0244057 (1,2-Benzisothiazole)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.220   2.843   0.000  0.00  0.00           N+0
HETATM    9  S   UNK     0       2.126   1.597   0.000  0.00  0.00           S+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   20    0
END
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3D PDB for HMDB0244057 (1,2-Benzisothiazole)

COMPND    HMDB0244057
HETATM    1  C1  UNL     1      -1.520  -0.833  -0.035  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.915   0.478  -0.000  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.891   1.415   0.034  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.448   0.996   0.031  1.00  0.00           C  
HETATM    5  S1  UNL     1       1.945   1.807   0.065  1.00  0.00           S  
HETATM    6  N1  UNL     1       2.972   0.477   0.035  1.00  0.00           N  
HETATM    7  C5  UNL     1       2.153  -0.570  -0.001  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.817  -0.315  -0.003  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.222  -1.265  -0.037  1.00  0.00           C  
HETATM   10  H1  UNL     1      -2.339  -1.570  -0.061  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.925   0.810   0.002  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.091   2.474   0.062  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.620  -1.588  -0.026  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.051  -2.318  -0.066  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 HMDB0244057 (1,2-Benzisothiazole)

S1N=CC2=CC=CC=C12
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INCHI for HMDB0244057 (1,2-Benzisothiazole)

InChI=1S/C7H5NS/c1-2-4-7-6(3-1)5-8-9-7/h1-5H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
BenzisothiazoleHMDB
Chemical FormulaC7H5NS
Average Molecular Weight135.18
Monoisotopic Molecular Weight135.014270339
IUPAC Name1,2-benzothiazole
Traditional Name1,2-benzisothiazole
CAS Registry NumberNot Available
SMILES
S1N=CC2=CC=CC=C12
InChI Identifier
InChI=1S/C7H5NS/c1-2-4-7-6(3-1)5-8-9-7/h1-5H
InChI KeyCSNIZNHTOVFARY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiazoles
Sub ClassNot Available
Direct ParentBenzothiazoles
Alternative Parents
Substituents
  • 1,2-benzothiazole
  • Benzenoid
  • Heteroaromatic compound
  • Thiazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen 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
logP2.03ALOGPS
logP2.04ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)1.35ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity38.23 m³·mol⁻¹ChemAxon
Polarizability13.56 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]-156.75930932474
DeepCCS[M+Na]+131.66230932474
AllCCS[M+H]+124.532859911
AllCCS[M+H-H2O]+119.632859911
AllCCS[M+NH4]+129.132859911
AllCCS[M+Na]+130.532859911
AllCCS[M-H]-121.532859911
AllCCS[M+Na-2H]-122.932859911
AllCCS[M+HCOO]-124.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2-BenzisothiazoleS1N=CC2=CC=CC=C121930.6Standard polar33892256
1,2-BenzisothiazoleS1N=CC2=CC=CC=C121198.4Standard non polar33892256
1,2-BenzisothiazoleS1N=CC2=CC=CC=C121204.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Benzisothiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-0900000000-ead297eaa22993c65bcc2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Benzisothiazole 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-Benzisothiazole 10V, Negative-QTOFsplash10-001i-0900000000-b702b7172885d57f90b92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Benzisothiazole 20V, Negative-QTOFsplash10-001i-0900000000-b702b7172885d57f90b92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Benzisothiazole 40V, Negative-QTOFsplash10-001i-0900000000-f63e87c98f2c91d8fdbe2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Benzisothiazole 10V, Positive-QTOFsplash10-000i-0900000000-38280d1452daba11356a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Benzisothiazole 20V, Positive-QTOFsplash10-000i-0900000000-38280d1452daba11356a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Benzisothiazole 40V, Positive-QTOFsplash10-000i-0900000000-38280d1452daba11356a2021-10-12Wishart 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 ID8870
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9225
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 ]