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Showing metabocard for 5-Chloro-2-methyl-4-isothiazolin-3-one (HMDB0246766)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:46:48 UTC
Update Date2021-09-26 22:56:03 UTC
HMDB IDHMDB0246766
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-Chloro-2-methyl-4-isothiazolin-3-one
Description5-Chloro-2-methyl-4-isothiazolin-3-one, also known as methylchloroisothiazolinone or CMIT, belongs to the class of organic compounds known as aryl chlorides. These are organic compounds containing the acyl chloride functional group. Based on a literature review a significant number of articles have been published on 5-Chloro-2-methyl-4-isothiazolin-3-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-chloro-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 5-Chloro-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 HMDB0246766 (5-Chloro-2-methyl-4-isothiazolin-3-one)


  Mrv1572004191603132D          

  8  8  0  0  0  0            999 V2000
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    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
    0.5678    1.9393    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    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  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0246766 (5-Chloro-2-methyl-4-isothiazolin-3-one)

HMDB0246766
     RDKit          3D
5-Chloro-2-methyl-4-isothiazolin-3-one
 12 12  0  0  0  0  0  0  0  0999 V2000
   -2.0412   -0.3400    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670   -0.2562    0.0323 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656   -1.5048    0.0648 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994   -0.5852   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798   -1.1076   -0.0450 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5124    0.6940   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836    0.8476   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166    1.9957   -0.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009    0.4969   -0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3664   -0.4589    1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704   -1.3228   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217    1.5413   -0.1410 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  6 12  1  0
M  END
Download

3D SDF for HMDB0246766 (5-Chloro-2-methyl-4-isothiazolin-3-one)


  Mrv1572004191603132D          

  8  8  0  0  0  0            999 V2000
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    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
    0.5678    1.9393    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    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  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246766

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1SC(Cl)=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3

> <INCHI_KEY>
DHNRXBZYEKSXIM-UHFFFAOYSA-N

> <FORMULA>
C4H4ClNOS

> <MOLECULAR_WEIGHT>
149.59

> <EXACT_MASS>
148.9702126

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
13.121949839748403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
1.3513124026666667

> <ALOGPS_LOGS>
-0.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.901566460725285

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
44.5193

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylchloroisothiazolinone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246766 (5-Chloro-2-methyl-4-isothiazolin-3-one)

HMDB0246766
     RDKit          3D
5-Chloro-2-methyl-4-isothiazolin-3-one
 12 12  0  0  0  0  0  0  0  0999 V2000
   -2.0412   -0.3400    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670   -0.2562    0.0323 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656   -1.5048    0.0648 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994   -0.5852   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798   -1.1076   -0.0450 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5124    0.6940   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836    0.8476   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166    1.9957   -0.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009    0.4969   -0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3664   -0.4589    1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704   -1.3228   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217    1.5413   -0.1410 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  6 12  1  0
M  END
Download

PDB for HMDB0246766 (5-Chloro-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      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5 Cl   UNK     0       1.060   3.620   0.000  0.00  0.00          Cl+0
HETATM    6  N   UNK     0       0.290  -0.290   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5    8                                                  
CONECT    4    2    6    7                                                  
CONECT    5    3                                                            
CONECT    6    1    4    8                                                  
CONECT    7    4                                                            
CONECT    8    3    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0246766 (5-Chloro-2-methyl-4-isothiazolin-3-one)

COMPND    HMDB0246766
HETATM    1  C1  UNL     1      -2.041  -0.340   0.079  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.567  -0.256   0.032  1.00  0.00           N  
HETATM    3  S1  UNL     1       0.566  -1.505   0.065  1.00  0.00           S  
HETATM    4  C2  UNL     1       1.999  -0.585  -0.024  1.00  0.00           C  
HETATM    5 CL1  UNL     1       3.680  -1.108  -0.045  1.00  0.00          CL  
HETATM    6  C3  UNL     1       1.512   0.694  -0.077  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.184   0.848  -0.047  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.417   1.996  -0.089  1.00  0.00           O  
HETATM    9  H1  UNL     1      -2.501   0.497  -0.444  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.366  -0.459   1.120  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.270  -1.323  -0.429  1.00  0.00           H  
HETATM   12  H4  UNL     1       2.222   1.541  -0.141  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    7
CONECT    3    4
CONECT    4    5    6    6
CONECT    6    7   12
CONECT    7    8    8
END
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SMILES for HMDB0246766 (5-Chloro-2-methyl-4-isothiazolin-3-one)

CN1SC(Cl)=CC1=O
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INCHI for HMDB0246766 (5-Chloro-2-methyl-4-isothiazolin-3-one)

InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2,3-Dihydro-2-methyl-3-oxo-5-chloroisothiazoleChEBI
5-Chloro-2-methyl-2H-isothiazol-3-oneChEBI
CMITChEBI
MCIChEBI
MethylchloroisothiazolinoneChEBI
5-Chloro-2-methyl-4-isothiazolin-3-one hydrochlorideHMDB
5-Chloro-2-methylisothiazolin-3-oneHMDB
5-Chloro-N-methylisothiazoloneHMDB
5243-K-CGHMDB
Methylchloro-isothiazolinoneHMDB
5-chloro-2-Methyl-4-isothiazolin-3-oneChEBI
Chemical FormulaC4H4ClNOS
Average Molecular Weight149.59
Monoisotopic Molecular Weight148.9702126
IUPAC Name5-chloro-2-methyl-2,3-dihydro-1,2-thiazol-3-one
Traditional Namemethylchloroisothiazolinone
CAS Registry NumberNot Available
SMILES
CN1SC(Cl)=CC1=O
InChI Identifier
InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3
InChI KeyDHNRXBZYEKSXIM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl chlorides. These are organic compounds containing the acyl chloride functional group.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAryl halides
Sub ClassAryl chlorides
Direct ParentAryl chlorides
Alternative Parents
Substituents
  • Aryl chloride
  • Azole
  • Thiazole
  • Vinylogous halide
  • Heteroaromatic compound
  • Lactam
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organopnictogen compound
  • Organic oxygen 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
logP0.85ALOGPS
logP1.35ChemAxon
logS-0.48ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.52 m³·mol⁻¹ChemAxon
Polarizability13.12 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]+126.30330932474
DeepCCS[M-H]-123.78830932474
DeepCCS[M-2H]-160.03930932474
DeepCCS[M+Na]+134.4830932474
AllCCS[M+H]+127.232859911
AllCCS[M+H-H2O]+122.732859911
AllCCS[M+NH4]+131.532859911
AllCCS[M+Na]+132.732859911
AllCCS[M-H]-125.432859911
AllCCS[M+Na-2H]-128.032859911
AllCCS[M+HCOO]-130.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Chloro-2-methyl-4-isothiazolin-3-oneCN1SC(Cl)=CC1=O1960.3Standard polar33892256
5-Chloro-2-methyl-4-isothiazolin-3-oneCN1SC(Cl)=CC1=O1209.1Standard non polar33892256
5-Chloro-2-methyl-4-isothiazolin-3-oneCN1SC(Cl)=CC1=O1203.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Chloro-2-methyl-4-isothiazolin-3-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-054k-9500000000-68f5d84268455993bdb62021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Chloro-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 - 5-Chloro-2-methyl-4-isothiazolin-3-one 90V, Positive-QTOFsplash10-0002-3900000000-2a55b34650b2e512a6932021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Chloro-2-methyl-4-isothiazolin-3-one 30V, Positive-QTOFsplash10-000t-0900000000-8c78dc98fbf82c9922b42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Chloro-2-methyl-4-isothiazolin-3-one 40V, Positive-QTOFsplash10-001i-0900000000-674b8dc7389cd8ef72622021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Chloro-2-methyl-4-isothiazolin-3-one 20V, Positive-QTOFsplash10-0002-0900000000-96192c9d45e3b39f419f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Chloro-2-methyl-4-isothiazolin-3-one 10V, Positive-QTOFsplash10-0002-0900000000-7e36a06489b750625c972021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Chloro-2-methyl-4-isothiazolin-3-one 50V, Positive-QTOFsplash10-001i-0900000000-7378138b856b29feda652021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Chloro-2-methyl-4-isothiazolin-3-one 10V, Positive-QTOFsplash10-0002-0900000000-78044b2240d85ace8af92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Chloro-2-methyl-4-isothiazolin-3-one 30V, Positive-QTOFsplash10-000t-0900000000-20034a982117a8e572f12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Chloro-2-methyl-4-isothiazolin-3-one 20V, Positive-QTOFsplash10-0002-0900000000-564592f9dd3e99ac4b512021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Chloro-2-methyl-4-isothiazolin-3-one 40V, Positive-QTOFsplash10-001i-0900000000-15d073b0c1c47b0885b92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Chloro-2-methyl-4-isothiazolin-3-one 60V, Positive-QTOFsplash10-0002-0900000000-df97f5190da9b7a463082021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Chloro-2-methyl-4-isothiazolin-3-one 30V, Positive-QTOFsplash10-0002-0900000000-785cfb0de30188505c892021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Chloro-2-methyl-4-isothiazolin-3-one 45V, Positive-QTOFsplash10-0002-0900000000-8b731d4f32189cf082fb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Chloro-2-methyl-4-isothiazolin-3-one 75V, Positive-QTOFsplash10-0002-1900000000-8fec02d9ac99bc5a77292021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Chloro-2-methyl-4-isothiazolin-3-one 75V, Positive-QTOFsplash10-0002-1900000000-f13457b07748be694cf32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Chloro-2-methyl-4-isothiazolin-3-one 35V, Positive-QTOFsplash10-060r-0900000000-b6601bfc44226804886f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Chloro-2-methyl-4-isothiazolin-3-one 90V, Positive-QTOFsplash10-0002-3900000000-3337af54e1a2c6d4c5ff2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Chloro-2-methyl-4-isothiazolin-3-one 60V, Positive-QTOFsplash10-0002-0900000000-ea7dd10a062dc99e696c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Chloro-2-methyl-4-isothiazolin-3-one 20V, Positive-QTOFsplash10-0002-0900000000-8bcb3e9af0db601f25d82021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Chloro-2-methyl-4-isothiazolin-3-one 10V, Positive-QTOFsplash10-0002-0900000000-b7c5b53782ac6a2cbdc62016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Chloro-2-methyl-4-isothiazolin-3-one 20V, Positive-QTOFsplash10-0002-6900000000-0c6ca831174b750a0e982016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Chloro-2-methyl-4-isothiazolin-3-one 40V, Positive-QTOFsplash10-0002-3900000000-5aedd9507c7a738024422016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Chloro-2-methyl-4-isothiazolin-3-one 10V, Negative-QTOFsplash10-0002-0900000000-992aecad0ae67768cc952016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Chloro-2-methyl-4-isothiazolin-3-one 20V, Negative-QTOFsplash10-0002-0900000000-c88795f9fc9cbbef4b142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Chloro-2-methyl-4-isothiazolin-3-one 40V, Negative-QTOFsplash10-000i-9200000000-2dc91d3d9e576b59d1392016-08-03Wishart 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 NMR1H NMR Spectrum (1D, 300 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, 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 NMR13C NMR Spectrum (1D, 500 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 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 NMR1H NMR Spectrum (1D, 700 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 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 NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID30800
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethylchloroisothiazolinone
METLIN IDNot Available
PubChem Compound33344
PDB IDNot Available
ChEBI ID53621
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1301371
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 ]