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Showing metabocard for Methacryloyl chloride (HMDB0254516)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:51:10 UTC
Update Date2022-11-23 22:29:16 UTC
HMDB IDHMDB0254516
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethacryloyl chloride
DescriptionMETHACRYLOYL CHLORIDE belongs to the class of organic compounds known as acyl chlorides. These are organic compounds containing the functional group -CO-Cl. Based on a literature review a significant number of articles have been published on METHACRYLOYL CHLORIDE. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methacryloyl chloride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methacryloyl chloride 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 HMDB0254516 (Methacryloyl chloride)

  Mrv1533004161506282D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
M  END
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3D MOL for HMDB0254516 (Methacryloyl chloride)

HMDB0254516
     RDKit          3D
METHACRYLOYL CHLORIDE
 11 10  0  0  0  0  0  0  0  0999 V2000
   -0.3590    0.9518    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945    0.0381    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2805   -0.0619   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1364   -0.8431   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909   -1.6950   -1.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344   -0.7078    0.2762 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561    1.0298    1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911    1.6288    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -0.6744   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795   -0.5924    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755    0.9259   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
M  END
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3D SDF for HMDB0254516 (Methacryloyl chloride)

  Mrv1533004161506282D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254516

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C(Cl)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H5ClO/c1-3(2)4(5)6/h1H2,2H3

> <INCHI_KEY>
VHRYZQNGTZXDNX-UHFFFAOYSA-N

> <FORMULA>
C4H5ClO

> <MOLECULAR_WEIGHT>
104.53

> <EXACT_MASS>
104.0028925

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
9.50651603841622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylprop-2-enoyl chloride

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
1.461827427

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.643837821067195

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
25.507000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methacryloyl chloride

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0254516 (Methacryloyl chloride)

HMDB0254516
     RDKit          3D
METHACRYLOYL CHLORIDE
 11 10  0  0  0  0  0  0  0  0999 V2000
   -0.3590    0.9518    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945    0.0381    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2805   -0.0619   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1364   -0.8431   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909   -1.6950   -1.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344   -0.7078    0.2762 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561    1.0298    1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911    1.6288    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -0.6744   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795   -0.5924    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755    0.9259   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
M  END
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PDB for HMDB0254516 (Methacryloyl chloride)

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    6 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0254516 (Methacryloyl chloride)

COMPND    HMDB0254516
HETATM    1  C1  UNL     1      -0.359   0.952   1.008  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.095   0.038   0.073  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.280  -0.062  -0.485  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.136  -0.843  -0.390  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.891  -1.695  -1.261  1.00  0.00           O  
HETATM    6 CL1  UNL     1      -2.734  -0.708   0.276  1.00  0.00          CL  
HETATM    7  H1  UNL     1      -1.356   1.030   1.418  1.00  0.00           H  
HETATM    8  H2  UNL     1       0.391   1.629   1.381  1.00  0.00           H  
HETATM    9  H3  UNL     1       1.245  -0.674  -1.421  1.00  0.00           H  
HETATM   10  H4  UNL     1       1.979  -0.592   0.191  1.00  0.00           H  
HETATM   11  H5  UNL     1       1.676   0.926  -0.791  1.00  0.00           H  
CONECT    1    2    2    7    8
CONECT    2    3    4
CONECT    3    9   10   11
CONECT    4    5    5    6
END
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SMILES for HMDB0254516 (Methacryloyl chloride)

CC(=C)C(Cl)=O
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INCHI for HMDB0254516 (Methacryloyl chloride)

InChI=1S/C4H5ClO/c1-3(2)4(5)6/h1H2,2H3
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Synonyms
ValueSource
Methacryloyl chloride, 1-(14)C-labeledMeSH
Chemical FormulaC4H5ClO
Average Molecular Weight104.53
Monoisotopic Molecular Weight104.0028925
IUPAC Name2-methylprop-2-enoyl chloride
Traditional Namemethacryloyl chloride
CAS Registry NumberNot Available
SMILES
CC(=C)C(Cl)=O
InChI Identifier
InChI=1S/C4H5ClO/c1-3(2)4(5)6/h1H2,2H3
InChI KeyVHRYZQNGTZXDNX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyl chlorides. These are organic compounds containing the functional group -CO-Cl.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAcyl halides
Sub ClassAcyl chlorides
Direct ParentAcyl chlorides
Alternative Parents
Substituents
  • Acyl chloride
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 ID12940
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13528
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 ]