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Showing metabocard for 2-Methyl-4-isothiazolin-3-one (HMDB0245220)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:18:45 UTC
Update Date2021-09-26 22:53:33 UTC
HMDB IDHMDB0245220
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Methyl-4-isothiazolin-3-one
Description2-Methyl-4-isothiazolin-3-one, also known as MI or 243-K-CG, belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms. Based on a literature review a significant number of articles have been published on 2-Methyl-4-isothiazolin-3-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-methyl-4-isothiazolin-3-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Methyl-4-isothiazolin-3-one 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 HMDB0245220 (2-Methyl-4-isothiazolin-3-one)


  Mrv1572004191603142D          

  7  7  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
Download

3D MOL for HMDB0245220 (2-Methyl-4-isothiazolin-3-one)

HMDB0245220
     RDKit          3D
2-Methyl-4-isothiazolin-3-one
 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.9858    0.3514   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184    0.2724   -0.0086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5721    1.5329    0.2132 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193    0.6334    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735   -0.6499    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2453   -0.8229   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267   -1.9757   -0.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573    0.0692    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2349    1.4083   -0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.2757   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0711    0.9589    0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956   -1.5022    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  4 11  1  0
  5 12  1  0
M  END
Download

3D SDF for HMDB0245220 (2-Methyl-4-isothiazolin-3-one)


  Mrv1572004191603142D          

  7  7  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245220

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1SC=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3

> <INCHI_KEY>
BEGLCMHJXHIJLR-UHFFFAOYSA-N

> <FORMULA>
C4H5NOS

> <MOLECULAR_WEIGHT>
115.15

> <EXACT_MASS>
115.009184959

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
10.871682409942345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-2,3-dihydro-1,2-thiazol-3-one

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
0.23101587433333332

> <ALOGPS_LOGS>
0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.985529934108183

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
30.5103

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylisothiazolinone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0245220 (2-Methyl-4-isothiazolin-3-one)

HMDB0245220
     RDKit          3D
2-Methyl-4-isothiazolin-3-one
 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.9858    0.3514   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184    0.2724   -0.0086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5721    1.5329    0.2132 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193    0.6334    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735   -0.6499    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2453   -0.8229   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267   -1.9757   -0.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573    0.0692    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2349    1.4083   -0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.2757   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0711    0.9589    0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956   -1.5022    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  4 11  1  0
  5 12  1  0
M  END
Download

PDB for HMDB0245220 (2-Methyl-4-isothiazolin-3-one)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0       2.306   1.175   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    3    4                                                       
CONECT    3    2    7                                                       
CONECT    4    2    5    6                                                  
CONECT    5    1    4    7                                                  
CONECT    6    4                                                            
CONECT    7    3    5                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0245220 (2-Methyl-4-isothiazolin-3-one)

COMPND    HMDB0245220
HETATM    1  C1  UNL     1      -1.986   0.351  -0.131  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.518   0.272  -0.009  1.00  0.00           N  
HETATM    3  S1  UNL     1       0.572   1.533   0.213  1.00  0.00           S  
HETATM    4  C2  UNL     1       2.019   0.633   0.253  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.574  -0.650   0.086  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.245  -0.823  -0.049  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.327  -1.976  -0.214  1.00  0.00           O  
HETATM    8  H1  UNL     1      -2.457   0.069   0.821  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.235   1.408  -0.428  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.254  -0.276  -0.987  1.00  0.00           H  
HETATM   11  H4  UNL     1       3.071   0.959   0.379  1.00  0.00           H  
HETATM   12  H5  UNL     1       2.296  -1.502   0.066  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    6
CONECT    3    4
CONECT    4    5    5   11
CONECT    5    6   12
CONECT    6    7    7
END
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SMILES for HMDB0245220 (2-Methyl-4-isothiazolin-3-one)

CN1SC=CC1=O
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INCHI for HMDB0245220 (2-Methyl-4-isothiazolin-3-one)

InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Methyl-3(2H)-isothiazoloneChEBI
MIChEBI
MITChEBI
Methyl-isothiazolinoneHMDB
243-K-CGHMDB
MethylisothiazolidinoneHMDB
N-MethylisothiazoloneHMDB
MethylisothiazoloneHMDB
2-Methyl-4-isothiazolin-3-one hydrochlorideHMDB
MethylisothiazolinoneHMDB
2-Methyl-4-isothiazolin-3-oneChEBI
Chemical FormulaC4H5NOS
Average Molecular Weight115.15
Monoisotopic Molecular Weight115.009184959
IUPAC Name2-methyl-2,3-dihydro-1,2-thiazol-3-one
Traditional Namemethylisothiazolinone
CAS Registry NumberNot Available
SMILES
CN1SC=CC1=O
InChI Identifier
InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3
InChI KeyBEGLCMHJXHIJLR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct ParentThiazoles
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Thiazole
  • Lactam
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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-0.09ALOGPS
logP0.23ChemAxon
logS0.04ALOGPS
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity30.51 m³·mol⁻¹ChemAxon
Polarizability10.87 ųChemAxon
Number of Rings1ChemAxon
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+H]+126.27930932474
DeepCCS[M-H]-123.90330932474
DeepCCS[M-2H]-159.96530932474
DeepCCS[M+Na]+134.37230932474
AllCCS[M+H]+121.432859911
AllCCS[M+H-H2O]+116.532859911
AllCCS[M+NH4]+126.032859911
AllCCS[M+Na]+127.332859911
AllCCS[M-H]-120.632859911
AllCCS[M+Na-2H]-123.832859911
AllCCS[M+HCOO]-127.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methyl-4-isothiazolin-3-oneCN1SC=CC1=O1873.7Standard polar33892256
2-Methyl-4-isothiazolin-3-oneCN1SC=CC1=O1040.5Standard non polar33892256
2-Methyl-4-isothiazolin-3-oneCN1SC=CC1=O1128.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-4-isothiazolin-3-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-0690-9200000000-dc608b4259475268f7af2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-4-isothiazolin-3-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methyl-4-isothiazolin-3-one 45V, Positive-QTOFsplash10-014i-0900000000-d68c0db74b040e397cb92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methyl-4-isothiazolin-3-one 60V, Positive-QTOFsplash10-014i-2900000000-2161cc91f5b76cd18f7b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methyl-4-isothiazolin-3-one 30V, Positive-QTOFsplash10-014i-0900000000-8935b3888345448f35b02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methyl-4-isothiazolin-3-one 15V, Positive-QTOFsplash10-014i-0900000000-9635fb1ab786e0151b2b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methyl-4-isothiazolin-3-one 75V, Positive-QTOFsplash10-014i-5900000000-4d112600a78fcf3c277a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methyl-4-isothiazolin-3-one 90V, Positive-QTOFsplash10-014i-9800000000-773b67df414de0e1a2bc2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-isothiazolin-3-one 10V, Positive-QTOFsplash10-014i-0900000000-753895863c883c5806cf2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-isothiazolin-3-one 20V, Positive-QTOFsplash10-0159-9700000000-8537e63e39f4957ba93a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-isothiazolin-3-one 40V, Positive-QTOFsplash10-0a59-9100000000-508fe9a9b5a571774b212016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-isothiazolin-3-one 10V, Negative-QTOFsplash10-03di-0900000000-807b3ebe4c4985239d312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-isothiazolin-3-one 20V, Negative-QTOFsplash10-0a4i-9000000000-e5105066e07ecc4214022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-isothiazolin-3-one 40V, Negative-QTOFsplash10-0ue9-9000000000-5a896d0eb0b865f14b262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-isothiazolin-3-one 10V, Positive-QTOFsplash10-014i-1900000000-ddf577575d357bb433192021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-isothiazolin-3-one 20V, Positive-QTOFsplash10-02tc-9300000000-194d5a5009cdce37551e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-isothiazolin-3-one 40V, Positive-QTOFsplash10-03di-9000000000-0080c1ce403245bc5ba32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-isothiazolin-3-one 10V, Negative-QTOFsplash10-03di-0900000000-002441fe0fcbda3507682021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-isothiazolin-3-one 20V, Negative-QTOFsplash10-03di-1900000000-f7132933350fa81fc9322021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-isothiazolin-3-one 40V, Negative-QTOFsplash10-0a4r-9000000000-ec3f5101e698467b359a2021-10-12Wishart 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 ID36393
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethylisothiazolinone
METLIN IDNot Available
PubChem Compound39800
PDB IDNot Available
ChEBI ID53620
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1301401
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 ]