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Showing metabocard for Methylisothiazolone (HMDB0254651)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:02:08 UTC
Update Date2021-09-26 23:08:46 UTC
HMDB IDHMDB0254651
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethylisothiazolone
DescriptionMethylisothiazolone, also known as 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 Methylisothiazolone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methylisothiazolone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methylisothiazolone 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 HMDB0254651 (Methylisothiazolone)

  Mrv1652309112116022D          

  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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   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
    0.1553   -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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
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3D MOL for HMDB0254651 (Methylisothiazolone)

HMDB0254651
     RDKit          3D
Methylisothiazolone
 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.9305   -0.2471    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180   -0.2208   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634   -1.2648   -0.5686 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639   -0.8829   -0.6439 S   0  0  0  0  0  4  0  0  0  0  0  0
    2.6888   -1.7379    0.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    0.7776   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001    0.9180    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123   -0.7144    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980   -0.7952   -0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394    0.7753    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914    1.5017    0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    1.8906    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  6 11  1  0
  7 12  1  0
M  END
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3D SDF for HMDB0254651 (Methylisothiazolone)

  Mrv1652309112116022D          

  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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   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
    0.1553   -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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254651

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NS(=O)C=C1

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

> <INCHI_KEY>
KFGWEMFTDGCYSK-UHFFFAOYSA-N

> <FORMULA>
C4H5NOS

> <MOLECULAR_WEIGHT>
115.15

> <EXACT_MASS>
115.009184959

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
10.899025923714662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-1lambda4,2-thiazol-1-one

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
0.9736

> <ALOGPS_LOGS>
-0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.453314785816309

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
28.6048

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-1lambda4,2-thiazol-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0254651 (Methylisothiazolone)

HMDB0254651
     RDKit          3D
Methylisothiazolone
 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.9305   -0.2471    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180   -0.2208   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634   -1.2648   -0.5686 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639   -0.8829   -0.6439 S   0  0  0  0  0  4  0  0  0  0  0  0
    2.6888   -1.7379    0.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    0.7776   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001    0.9180    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123   -0.7144    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980   -0.7952   -0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394    0.7753    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914    1.5017    0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    1.8906    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  6 11  1  0
  7 12  1  0
M  END
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PDB for HMDB0254651 (Methylisothiazolone)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.306   1.175   0.000  0.00  0.00           N+0
HETATM    4  S   UNK     0       1.830  -0.290   0.000  0.00  0.00           S+0
HETATM    5  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    2                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0254651 (Methylisothiazolone)

COMPND    HMDB0254651
HETATM    1  C1  UNL     1      -1.931  -0.247   0.045  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.418  -0.221  -0.132  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.163  -1.265  -0.569  1.00  0.00           N  
HETATM    4  S1  UNL     1       1.864  -0.883  -0.644  1.00  0.00           S  
HETATM    5  O1  UNL     1       2.689  -1.738   0.299  1.00  0.00           O  
HETATM    6  C3  UNL     1       1.693   0.778  -0.042  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.400   0.918   0.167  1.00  0.00           C  
HETATM    8  H1  UNL     1      -2.212  -0.714   0.985  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.398  -0.795  -0.800  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.339   0.775   0.019  1.00  0.00           H  
HETATM   11  H4  UNL     1       2.491   1.502   0.114  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.003   1.891   0.557  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   11
CONECT    7   12
END
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SMILES for HMDB0254651 (Methylisothiazolone)

CC1=NS(=O)C=C1
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INCHI for HMDB0254651 (Methylisothiazolone)

InChI=1S/C4H5NOS/c1-4-2-3-7(6)5-4/h2-3H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
MethylisothiazolinoneHMDB
243-K-CGHMDB
Methyl-isothiazolinoneHMDB
2-Methyl-4-isothiazolin-3-oneHMDB
2-Methyl-4-isothiazolin-3-one hydrochlorideHMDB
N-MethylisothiazoloneHMDB
MethylisothiazolidinoneHMDB
Chemical FormulaC4H5NOS
Average Molecular Weight115.15
Monoisotopic Molecular Weight115.009184959
IUPAC Name3-methyl-1lambda4,2-thiazol-1-one
Traditional Name3-methyl-1lambda4,2-thiazol-1-one
CAS Registry NumberNot Available
SMILES
CC1=NS(=O)C=C1
InChI Identifier
InChI=1S/C4H5NOS/c1-4-2-3-7(6)5-4/h2-3H,1H3
InChI KeyKFGWEMFTDGCYSK-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
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Predicted Chromatographic Properties
Spectra
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 ID24807194
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethylisothiazolinone
METLIN IDNot Available
PubChem Compound57269290
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 ]